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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:03:13 UTC

Update Date

2021-09-14 15:40:56 UTC

HMDB ID

HMDB0012575

Secondary Accession Numbers

HMDB12575

Metabolite Identification

Common Name

13E-Tetranor-16-carboxy-LTE4

Description

13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939 , 12432945 , 6311078 ). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652303102016462D          

 28 27  0  0  1  0            999 V2000
   13.8568  -14.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443  -14.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8568  -13.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443  -12.7512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568  -12.0367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6818  -12.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0943  -11.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9194  -11.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3319  -10.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569  -10.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569   -9.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569   -7.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -7.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3944   -7.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569   -6.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443  -11.3223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6193  -11.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568  -10.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568   -9.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443   -8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6193   -8.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568   -7.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6193  -14.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068  -13.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068  -14.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END

HMDB0012575
     RDKit          3D
13E-Tetranor-16-carboxy-LTE4
 55 54  0  0  0  0  0  0  0  0999 V2000
   -4.7429   -3.1957    0.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -4.2433    0.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4607   -3.8298    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -3.2762   -0.7073 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -1.4773   -0.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4075   -1.2039   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -0.3233   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.1684    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -0.0329    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -0.1728    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.5272    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    1.5272    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623    2.2373    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882    3.2719    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515    2.8805   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    2.0324   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816    3.4864   -1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -0.6456   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2315   -0.7155    0.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.7434   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    1.6924   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    3.0391   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    3.7130   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    3.3182    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    4.9192   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171   -5.3556   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -5.4005   -1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -6.3052   -0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -3.1508    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -3.2675   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -4.6818    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -4.6797    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -3.0166    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -1.2898   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -1.7972    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    0.2300   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    1.2478    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    0.3492   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -0.9567    2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.2499    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.7884    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.0475    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6277    4.2720    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    3.2882   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    3.1251   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -1.0600   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.0636    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    0.6870   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    1.1573   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    1.8775    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    1.3244   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    2.9241   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    3.7250   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    5.7015   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -7.2009    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  5 34  1  6
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  6
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 25 54  1  0
 28 55  1  0
M  END

  Mrv1652303102016462D          

 28 27  0  0  1  0            999 V2000
   13.8568  -14.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443  -14.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8568  -13.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443  -12.7512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568  -12.0367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6818  -12.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0943  -11.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9194  -11.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3319  -10.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569  -10.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569   -9.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569   -7.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694   -7.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3944   -7.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569   -6.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443  -11.3223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6193  -11.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568  -10.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443   -9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568   -9.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443   -8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6193   -8.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8568   -7.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6193  -14.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068  -13.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068  -14.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012575

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@H](CS[C@H](\C=C\C=C\C=C/C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-7,10,14-16,21H,8-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,7-5+,10-6+/t14-,15+,16-/m1/s1

> <INCHI_KEY>
MAFGRSDWXFSHMK-SRKAIYCDSA-N

> <FORMULA>
C19H27NO7S

> <MOLECULAR_WEIGHT>
413.485

> <EXACT_MASS>
413.150822913

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.623457950028936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5Z,7E,9E,11R,12S)-11-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.0835205558359182

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.273938700421356

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.383187651171233

> <JCHEM_PKA_STRONGEST_BASIC>
9.13006036752924

> <JCHEM_POLAR_SURFACE_AREA>
158.14999999999998

> <JCHEM_REFRACTIVITY>
110.88109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z,7E,9E,11R,12S)-11-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012575
     RDKit          3D
13E-Tetranor-16-carboxy-LTE4
 55 54  0  0  0  0  0  0  0  0999 V2000
   -4.7429   -3.1957    0.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -4.2433    0.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4607   -3.8298    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -3.2762   -0.7073 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -1.4773   -0.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4075   -1.2039   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -0.3233   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.1684    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -0.0329    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -0.1728    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.5272    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    1.5272    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623    2.2373    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882    3.2719    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515    2.8805   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    2.0324   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816    3.4864   -1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -0.6456   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2315   -0.7155    0.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.7434   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    1.6924   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    3.0391   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    3.7130   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    3.3182    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    4.9192   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171   -5.3556   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -5.4005   -1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -6.3052   -0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -3.1508    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -3.2675   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -4.6818    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -4.6797    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -3.0166    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -1.2898   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -1.7972    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    0.2300   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    1.2478    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    0.3492   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -0.9567    2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.2499    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.7884    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.0475    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6277    4.2720    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    3.2882   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    3.1251   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -1.0600   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.0636    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    0.6870   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    1.1573   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    1.8775    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    1.3244   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    2.9241   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    3.7250   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    5.7015   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -7.2009    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  5 34  1  6
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  6
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 25 54  1  0
 28 55  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  N   UNK     0      25.866 -27.803   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      25.096 -26.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.866 -25.136   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      25.096 -23.802   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      25.866 -22.469   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.406 -22.469   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.176 -21.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.716 -21.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.486 -19.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.026 -19.801   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.796 -18.467   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.026 -17.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.796 -15.800   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.026 -14.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.796 -13.133   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      34.336 -13.133   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      32.026 -11.799   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      25.096 -21.135   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      23.556 -21.135   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.866 -19.801   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.096 -18.467   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.866 -17.134   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.096 -15.800   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      23.556 -15.800   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      25.866 -14.466   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.556 -26.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.786 -25.136   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      22.786 -27.803   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    2   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0012575
HETATM    1  N1  UNL     1      -4.743  -3.196   0.338  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.910  -4.243   0.797  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.461  -3.830   0.892  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.907  -3.276  -0.707  1.00  0.00           S  
HETATM    5  C3  UNL     1      -1.674  -1.477  -0.850  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.408  -1.204  -0.114  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.519  -0.323  -0.421  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.690  -0.168   0.348  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.699  -0.033   1.009  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.665  -0.173   1.971  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.802   0.527   2.068  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.138   1.527   1.147  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.262   2.237   1.200  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.488   3.272   0.130  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.751   2.880  -0.570  1.00  0.00           C  
HETATM   16  O1  UNL     1       8.494   2.032  -0.098  1.00  0.00           O  
HETATM   17  O2  UNL     1       8.082   3.486  -1.794  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.823  -0.646  -0.437  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.232  -0.716   0.863  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.658   0.743  -0.990  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.790   1.692  -0.625  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.582   3.039  -1.267  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.339   3.713  -0.853  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.539   3.318   0.021  1.00  0.00           O  
HETATM   25  O5  UNL     1      -2.008   4.919  -1.499  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.917  -5.356  -0.249  1.00  0.00           C  
HETATM   27  O6  UNL     1      -4.758  -5.400  -1.101  1.00  0.00           O  
HETATM   28  O7  UNL     1      -2.885  -6.305  -0.153  1.00  0.00           O  
HETATM   29  H1  UNL     1      -5.697  -3.151   0.759  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.772  -3.267  -0.721  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.280  -4.682   1.766  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.863  -4.680   1.271  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.409  -3.017   1.673  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.476  -1.290  -1.914  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.198  -1.797   0.807  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.292   0.230  -1.340  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.641   1.248   0.186  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.437   0.349  -0.034  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.505  -0.957   2.764  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.466   0.250   2.913  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.451   1.788   0.328  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.953   2.048   1.973  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.628   4.272   0.609  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.629   3.288  -0.538  1.00  0.00           H  
HETATM   45  H17 UNL     1       8.849   3.125  -2.348  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.711  -1.060  -1.027  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.968   0.064   1.436  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.571   0.687  -2.076  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.688   1.157  -0.580  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.635   1.877   0.486  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.781   1.324  -0.856  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.606   2.924  -2.385  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.422   3.725  -0.967  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.614   5.701  -1.526  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.118  -7.201   0.286  1.00  0.00           H  
CONECT    1    2   29   30
CONECT    2    3   26   31
CONECT    3    4   32   33
CONECT    4    5
CONECT    5    6   18   34
CONECT    6    7    7   35
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   13   14   42
CONECT   14   15   43   44
CONECT   15   16   16   17
CONECT   17   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   24   25
CONECT   25   54
CONECT   26   27   27   28
CONECT   28   55
END

HMDB0012575
     RDKit          3D
13E-Tetranor-16-carboxy-LTE4
 55 54  0  0  0  0  0  0  0  0999 V2000
   -4.7429   -3.1957    0.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -4.2433    0.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4607   -3.8298    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -3.2762   -0.7073 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -1.4773   -0.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4075   -1.2039   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -0.3233   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.1684    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -0.0329    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -0.1728    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.5272    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    1.5272    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623    2.2373    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882    3.2719    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515    2.8805   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    2.0324   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816    3.4864   -1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -0.6456   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2315   -0.7155    0.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.7434   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    1.6924   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    3.0391   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    3.7130   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    3.3182    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    4.9192   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171   -5.3556   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -5.4005   -1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -6.3052   -0.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -3.1508    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -3.2675   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -4.6818    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -4.6797    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -3.0166    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -1.2898   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -1.7972    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    0.2300   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    1.2478    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    0.3492   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -0.9567    2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.2499    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.7884    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.0475    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6277    4.2720    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    3.2882   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    3.1251   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -1.0600   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.0636    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    0.6870   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    1.1573   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    1.8775    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    1.3244   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    2.9241   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    3.7250   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    5.7015   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -7.2009    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  5 34  1  6
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  6
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 25 54  1  0
 28 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Omega-COOH-13E-tetranor-lte4	HMDB

Chemical Formula

C₁₉H₂₇NO₇S

Average Molecular Weight

413.485

Monoisotopic Molecular Weight

413.150822913

IUPAC Name

(3E,5Z,7E,9E,11R,12S)-11-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid

Traditional Name

(3E,5Z,7E,9E,11R,12S)-11-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid

CAS Registry Number

Not Available

SMILES

N[C@H](CS[C@H](\C=C\C=C\C=C/C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C19H27NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-7,10,14-16,21H,8-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,7-5+,10-6+/t14-,15+,16-/m1/s1

InChI Key

MAFGRSDWXFSHMK-SRKAIYCDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
S-alkyl-l-cysteine
Alpha-amino acid
D-alpha-amino acid
Tricarboxylic acid or derivatives
Hydroxy fatty acid
Thia fatty acid
Fatty acyl
Secondary alcohol
Amino acid
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Alcohol
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0012575)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.043 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-1.1	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.38	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.15 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	110.88 m³·mol⁻¹	ChemAxon
Polarizability	44.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.383	31661259
DarkChem	[M-H]-	193.54	31661259
DeepCCS	[M+H]+	195.462	30932474
DeepCCS	[M-H]-	193.067	30932474
DeepCCS	[M-2H]-	226.202	30932474
DeepCCS	[M+Na]+	201.407	30932474
AllCCS	[M+H]+	200.7	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	202.8	32859911
AllCCS	[M+Na]+	203.4	32859911
AllCCS	[M-H]-	198.0	32859911
AllCCS	[M+Na-2H]-	199.6	32859911
AllCCS	[M+HCOO]-	201.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
13E-Tetranor-16-carboxy-LTE4	N[C@H](CS[C@H](\C=C\C=C\C=C/C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O	6117.6	Standard polar	33892256
13E-Tetranor-16-carboxy-LTE4	N[C@H](CS[C@H](\C=C\C=C\C=C/C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O	3167.4	Standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4	N[C@H](CS[C@H](\C=C\C=C\C=C/C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O	3861.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
13E-Tetranor-16-carboxy-LTE4,1TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O	3777.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,1TMS,isomer #2	C[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@@H](N)C(=O)O	3807.7	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@@H](N)C(=O)O	3768.2	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O	3728.2	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,1TMS,isomer #5	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O	3868.5	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3722.6	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TMS,isomer #10	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C	3809.0	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TMS,isomer #11	C[Si](C)(C)N([C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O)[Si](C)(C)C	3984.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TMS,isomer #2	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	3785.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TMS,isomer #3	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3751.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TMS,isomer #4	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O	3854.9	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@@H](N)C(=O)O	3771.0	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	3738.7	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TMS,isomer #7	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O	3888.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TMS,isomer #8	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@@H](N)C(=O)O[Si](C)(C)C	3708.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TMS,isomer #9	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O	3845.0	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3737.0	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #10	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3818.4	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #11	C[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4002.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #12	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3777.9	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #13	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3958.4	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3955.1	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #2	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3698.9	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #3	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C	3794.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #4	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3770.3	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #5	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O	3864.4	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #6	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O	3824.9	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #7	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3977.6	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #8	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@@H](N)C(=O)O[Si](C)(C)C	3717.4	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TMS,isomer #9	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3846.6	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3679.1	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3951.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3901.5	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TMS,isomer #2	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3789.6	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TMS,isomer #3	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3741.4	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TMS,isomer #4	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3922.2	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TMS,isomer #5	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3816.1	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TMS,isomer #6	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3972.4	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TMS,isomer #7	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3918.5	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TMS,isomer #8	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3777.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3954.9	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #1	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3720.5	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #1	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3391.5	Standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #1	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4096.2	Standard polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #2	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3917.5	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #2	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3492.7	Standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #2	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4229.1	Standard polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #3	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3860.2	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #3	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3518.8	Standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #3	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4282.9	Standard polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #4	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3905.6	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #4	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3510.2	Standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #4	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4245.1	Standard polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3898.6	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3518.2	Standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4255.7	Standard polar	33892256
13E-Tetranor-16-carboxy-LTE4,6TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3842.0	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,6TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3492.3	Standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,6TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3946.4	Standard polar	33892256
13E-Tetranor-16-carboxy-LTE4,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O	4043.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@@H](N)C(=O)O	4066.6	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@@H](N)C(=O)O	4035.2	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O	3993.3	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O	4080.1	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4246.5	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4274.9	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N([C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4425.4	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4318.2	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4273.1	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O	4321.5	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@@H](N)C(=O)O	4306.6	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4277.0	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4337.7	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C	4235.5	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4308.6	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4533.6	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4543.3	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4681.7	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4500.4	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4657.4	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@@H](O)CCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4643.5	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4492.3	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4512.0	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4547.0	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4570.5	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4532.9	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4673.1	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C	4516.3	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4559.7	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4750.3	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4874.9	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4847.5	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4754.9	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4712.4	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4868.6	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4769.0	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4908.8	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C/C=C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4880.1	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C=C\CC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4735.7	Semi standard non polar	33892256
13E-Tetranor-16-carboxy-LTE4,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C\C=C\CC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4887.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-2249000000-4487c7528d0c7690c1ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 GC-MS (3 TMS) - 70eV, Positive	splash10-00l6-9104184000-37c9f7453d53ffabfd2b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 10V, Positive-QTOF	splash10-002b-0009000000-d16a436de081242d2241	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 20V, Positive-QTOF	splash10-0n2a-1429000000-172665b7bd57f69f43ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 40V, Positive-QTOF	splash10-0ki6-7079000000-c63cb82d275a9fc42757	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 10V, Negative-QTOF	splash10-03fu-0109300000-ec9bd10e266bbaf32734	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 20V, Negative-QTOF	splash10-0a6r-2379000000-72441e5ba224bdb2221d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 40V, Negative-QTOF	splash10-000i-9311000000-1ecb3a96502f06506c32	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 10V, Negative-QTOF	splash10-0729-1329200000-2db2c7cf923b864f6a58	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 20V, Negative-QTOF	splash10-0a4i-0149000000-1e3f038223bc9a9e0183	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 40V, Negative-QTOF	splash10-0a59-2391000000-7945ecbb4c320014bd0b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 10V, Positive-QTOF	splash10-002e-0095100000-0030e8f4c453a866469f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 20V, Positive-QTOF	splash10-0a6r-0069000000-334f84485f9c3c603f2c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13E-Tetranor-16-carboxy-LTE4 40V, Positive-QTOF	splash10-01di-7911000000-10624c707bc0584e536e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029132

KNApSAcK ID

Not Available

Chemspider ID

30776638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481472

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mizutani N: [Studies on the experimental allergic rhinitis induced by Japanese cedar pollen--role of cysteinyl leukotrienes in nasal allergic symptoms]. Yakugaku Zasshi. 2003 Jan;123(1):1-8. [PubMed:12607939 ]
Evans JF: Cysteinyl leukotriene receptors. Prostaglandins Other Lipid Mediat. 2002 Aug;68-69:587-97. [PubMed:12432945 ]
Hammarstrom S: Leukotrienes. Annu Rev Biochem. 1983;52:355-77. [PubMed:6311078 ]

Showing metabocard for 13E-Tetranor-16-carboxy-LTE4 (HMDB0012575)

MOL for HMDB0012575 (13E-Tetranor-16-carboxy-LTE4)

3D MOL for HMDB0012575 (13E-Tetranor-16-carboxy-LTE4)

3D SDF for HMDB0012575 (13E-Tetranor-16-carboxy-LTE4)

3D-SDF for HMDB0012575 (13E-Tetranor-16-carboxy-LTE4)

PDB for HMDB0012575 (13E-Tetranor-16-carboxy-LTE4)

3D PDB for HMDB0012575 (13E-Tetranor-16-carboxy-LTE4)

SMILES for HMDB0012575 (13E-Tetranor-16-carboxy-LTE4)

INCHI for HMDB0012575 (13E-Tetranor-16-carboxy-LTE4)

Structure for HMDB0012575 (13E-Tetranor-16-carboxy-LTE4)

3D Structure for HMDB0012575 (13E-Tetranor-16-carboxy-LTE4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra