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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:05:40 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062756

Secondary Accession Numbers

HMDB62756

Metabolite Identification

Common Name

Prostaglandin C1(1-)

Description

7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-2-en-1-yl]heptanoic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-2-en-1-yl]heptanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0062756
     RDKit          3D
Prostaglandin C1(1-)
 56 56  0  0  0  0  0  0  0  0999 V2000
   -4.6610    3.1592    4.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    2.8441    2.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.6547    3.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    1.2191    2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    0.8386    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.4247   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -0.6405    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.1798   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    0.0369   -2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.0318   -3.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -0.1662   -4.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -0.1398   -5.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -0.5874   -4.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -1.3577   -4.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.2014   -3.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -0.1638   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    0.0458   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -0.3143   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -1.7704    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -1.9967    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -3.4028    1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -4.4219    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -4.1298    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -5.7659    1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6576    2.6766    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070    4.2489    4.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    2.7658    5.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    3.7492    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    2.6598    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    1.9443    4.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    0.8408    3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.3234    2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.9685    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    1.6505    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.0661    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    1.3127   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -1.5206    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    0.0849   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -0.1464   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -0.3217   -5.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.8497   -6.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    0.8910   -5.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    1.3125   -3.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.6261   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -1.1462   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.5588   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    1.1368   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    0.3583    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -0.1984   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -2.4253   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -1.8886    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -1.2604    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.7152    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -3.5163    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -3.5374    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -6.0379    2.3400 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  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END


  Mrv1652305171818552D          

 24 24  0  0  0  0            999 V2000
    0.4549   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 10  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062756

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C=CC1=CCC(=O)C1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)

> <INCHI_KEY>
PUIBPGHAXSCVRF-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.588132320235374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-2-en-1-yl]heptanoic acid

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.334469649333332

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.353592093776072

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.377464666680059

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5875865924292016

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
97.72999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-2-en-1-yl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062756
     RDKit          3D
Prostaglandin C1(1-)
 56 56  0  0  0  0  0  0  0  0999 V2000
   -4.6610    3.1592    4.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    2.8441    2.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.6547    3.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    1.2191    2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    0.8386    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.4247   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -0.6405    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.1798   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    0.0369   -2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.0318   -3.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -0.1662   -4.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -0.1398   -5.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -0.5874   -4.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -1.3577   -4.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.2014   -3.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -0.1638   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    0.0458   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -0.3143   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -1.7704    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -1.9967    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -3.4028    1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -4.4219    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -4.1298    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -5.7659    1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6576    2.6766    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070    4.2489    4.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    2.7658    5.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    3.7492    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    2.6598    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    1.9443    4.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    0.8408    3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.3234    2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.9685    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    1.6505    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.0661    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    1.3127   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -1.5206    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    0.0849   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -0.1464   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -0.3217   -5.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.8497   -6.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    0.8910   -5.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    1.3125   -3.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.6261   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -1.1462   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.5588   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    1.1368   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    0.3583    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -0.1984   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -2.4253   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -1.8886    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -1.2604    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.7152    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -3.5163    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -3.5374    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -6.0379    2.3400 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  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       0.849  -0.593   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.616  -1.069   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.936  -2.575   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.209  -3.605   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.400  -3.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.721  -4.557   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.185  -5.033   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.505  -6.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.970  -7.015   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.169   0.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.139   2.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.909   3.392   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.415   3.072   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.560   4.102   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.576   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.243   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.577   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.911   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.578   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.912   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.246   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.912  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    1   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   10                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0062756
HETATM    1  C1  UNL     1      -4.661   3.159   4.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.825   2.844   2.985  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.979   1.655   3.296  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.089   1.219   2.173  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.830   0.839   0.933  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.735   0.425  -0.094  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.048  -0.641   0.466  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.312   0.180  -1.403  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.920   0.037  -2.603  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.707   0.032  -3.355  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.786  -0.166  -4.718  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.586  -0.140  -5.324  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.366  -0.587  -4.147  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.250  -1.358  -4.095  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.725   0.201  -3.050  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.231  -0.164  -1.716  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.745   0.046  -1.588  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.224  -0.314  -0.204  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.935  -1.770   0.111  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.482  -1.997   1.511  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.245  -3.403   1.922  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.890  -4.422   1.102  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.629  -4.130   0.157  1.00  0.00           O  
HETATM   24  O4  UNL     1       3.621  -5.766   1.448  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.658   2.677   4.174  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.807   4.249   4.347  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.125   2.766   5.114  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.263   3.749   2.724  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.539   2.660   2.153  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.307   1.944   4.146  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.612   0.841   3.645  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.525   0.323   2.540  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.320   1.968   1.917  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.429   1.651   0.527  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.457  -0.066   1.045  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.074   1.313  -0.095  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.350  -1.521   0.136  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.466   0.085  -1.309  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.851  -0.146  -3.286  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.638  -0.322  -5.332  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.651  -0.850  -6.171  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.890   0.891  -5.593  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.954   1.312  -3.278  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.840   0.626  -1.002  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.907  -1.146  -1.370  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.316  -0.559  -2.308  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.969   1.137  -1.716  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.738   0.358   0.549  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.320  -0.198  -0.108  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.368  -2.425  -0.646  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.831  -1.889   0.213  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.986  -1.260   2.158  1.00  0.00           H  
HETATM   53  H29 UNL     1       4.571  -1.715   1.515  1.00  0.00           H  
HETATM   54  H30 UNL     1       3.636  -3.516   2.959  1.00  0.00           H  
HETATM   55  H31 UNL     1       2.136  -3.537   1.996  1.00  0.00           H  
HETATM   56  H32 UNL     1       3.273  -6.038   2.340  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   11   15
CONECT   11   12   40
CONECT   12   13   41   42
CONECT   13   14   14   15
CONECT   15   16   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   23   23   24
CONECT   24   56
END

HMDB0062756
     RDKit          3D
Prostaglandin C1(1-)
 56 56  0  0  0  0  0  0  0  0999 V2000
   -4.6610    3.1592    4.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    2.8441    2.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.6547    3.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    1.2191    2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    0.8386    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.4247   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -0.6405    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.1798   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    0.0369   -2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.0318   -3.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -0.1662   -4.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -0.1398   -5.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -0.5874   -4.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -1.3577   -4.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.2014   -3.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -0.1638   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    0.0458   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -0.3143   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -1.7704    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -1.9967    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -3.4028    1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -4.4219    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -4.1298    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -5.7659    1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6576    2.6766    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070    4.2489    4.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    2.7658    5.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    3.7492    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    2.6598    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    1.9443    4.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    0.8408    3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.3234    2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.9685    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    1.6505    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.0661    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    1.3127   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -1.5206    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    0.0849   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -0.1464   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -0.3217   -5.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.8497   -6.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    0.8910   -5.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    1.3125   -3.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.6261   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -1.1462   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.5588   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    1.1368   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    0.3583    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -0.1984   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -2.4253   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -1.8886    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -1.2604    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -1.7152    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -3.5163    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -3.5374    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -6.0379    2.3400 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  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[2-(3-Hydroxyoct-1-en-1-yl)-5-oxocyclopent-2-en-1-yl]heptanoate	Generator

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.472

Monoisotopic Molecular Weight

336.23005951

IUPAC Name

7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-2-en-1-yl]heptanoic acid

Traditional Name

7-[2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopent-2-en-1-yl]heptanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1=CCC(=O)C1CCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)

InChI Key

PUIBPGHAXSCVRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Long-chain fatty acid
Fatty alcohol
Hydroxy fatty acid
Ketone
Cyclic ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.021 g/l	ALOGPS
LogP	4.31	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.36	ALOGPS
logP	4.33	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.73 m³·mol⁻¹	ChemAxon
Polarizability	40.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	190.024	30932474
DeepCCS	[M-H]-	187.666	30932474
DeepCCS	[M-2H]-	220.552	30932474
DeepCCS	[M+Na]+	196.117	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.6	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	192.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin C1(1-)	CCCCCC(O)C=CC1=CCC(=O)C1CCCCCCC(O)=O	4360.7	Standard polar	33892256
Prostaglandin C1(1-)	CCCCCC(O)C=CC1=CCC(=O)C1CCCCCCC(O)=O	2673.5	Standard non polar	33892256
Prostaglandin C1(1-)	CCCCCC(O)C=CC1=CCC(=O)C1CCCCCCC(O)=O	2734.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin C1(1-),1TMS,isomer #1	CCCCCC(C=CC1=CCC(=O)C1CCCCCCC(=O)O)O[Si](C)(C)C	2893.0	Semi standard non polar	33892256
Prostaglandin C1(1-),1TMS,isomer #2	CCCCCC(O)C=CC1=CCC(=O)C1CCCCCCC(=O)O[Si](C)(C)C	2806.9	Semi standard non polar	33892256
Prostaglandin C1(1-),1TMS,isomer #3	CCCCCC(O)C=CC1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O	2878.3	Semi standard non polar	33892256
Prostaglandin C1(1-),1TMS,isomer #4	CCCCCC(O)C=CC1=CC=C(O[Si](C)(C)C)C1CCCCCCC(=O)O	2899.1	Semi standard non polar	33892256
Prostaglandin C1(1-),2TMS,isomer #1	CCCCCC(C=CC1=CCC(=O)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2836.3	Semi standard non polar	33892256
Prostaglandin C1(1-),2TMS,isomer #2	CCCCCC(C=CC1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O)O[Si](C)(C)C	2880.3	Semi standard non polar	33892256
Prostaglandin C1(1-),2TMS,isomer #3	CCCCCC(C=CC1=CC=C(O[Si](C)(C)C)C1CCCCCCC(=O)O)O[Si](C)(C)C	2912.9	Semi standard non polar	33892256
Prostaglandin C1(1-),2TMS,isomer #4	CCCCCC(O)C=CC1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C	2847.0	Semi standard non polar	33892256
Prostaglandin C1(1-),2TMS,isomer #5	CCCCCC(O)C=CC1=CC=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C	2876.9	Semi standard non polar	33892256
Prostaglandin C1(1-),3TMS,isomer #1	CCCCCC(C=CC1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2891.5	Semi standard non polar	33892256
Prostaglandin C1(1-),3TMS,isomer #1	CCCCCC(C=CC1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2767.5	Standard non polar	33892256
Prostaglandin C1(1-),3TMS,isomer #1	CCCCCC(C=CC1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3150.3	Standard polar	33892256
Prostaglandin C1(1-),3TMS,isomer #2	CCCCCC(C=CC1=CC=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2925.2	Semi standard non polar	33892256
Prostaglandin C1(1-),3TMS,isomer #2	CCCCCC(C=CC1=CC=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2768.5	Standard non polar	33892256
Prostaglandin C1(1-),3TMS,isomer #2	CCCCCC(C=CC1=CC=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3252.5	Standard polar	33892256
Prostaglandin C1(1-),1TBDMS,isomer #1	CCCCCC(C=CC1=CCC(=O)C1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3132.6	Semi standard non polar	33892256
Prostaglandin C1(1-),1TBDMS,isomer #2	CCCCCC(O)C=CC1=CCC(=O)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3064.8	Semi standard non polar	33892256
Prostaglandin C1(1-),1TBDMS,isomer #3	CCCCCC(O)C=CC1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O	3130.7	Semi standard non polar	33892256
Prostaglandin C1(1-),1TBDMS,isomer #4	CCCCCC(O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O	3156.4	Semi standard non polar	33892256
Prostaglandin C1(1-),2TBDMS,isomer #1	CCCCCC(C=CC1=CCC(=O)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3346.7	Semi standard non polar	33892256
Prostaglandin C1(1-),2TBDMS,isomer #2	CCCCCC(C=CC1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3373.1	Semi standard non polar	33892256
Prostaglandin C1(1-),2TBDMS,isomer #3	CCCCCC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3419.8	Semi standard non polar	33892256
Prostaglandin C1(1-),2TBDMS,isomer #4	CCCCCC(O)C=CC1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3344.8	Semi standard non polar	33892256
Prostaglandin C1(1-),2TBDMS,isomer #5	CCCCCC(O)C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3389.9	Semi standard non polar	33892256
Prostaglandin C1(1-),3TBDMS,isomer #1	CCCCCC(C=CC1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3617.5	Semi standard non polar	33892256
Prostaglandin C1(1-),3TBDMS,isomer #1	CCCCCC(C=CC1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3275.7	Standard non polar	33892256
Prostaglandin C1(1-),3TBDMS,isomer #1	CCCCCC(C=CC1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3356.5	Standard polar	33892256
Prostaglandin C1(1-),3TBDMS,isomer #2	CCCCCC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3684.1	Semi standard non polar	33892256
Prostaglandin C1(1-),3TBDMS,isomer #2	CCCCCC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3192.5	Standard non polar	33892256
Prostaglandin C1(1-),3TBDMS,isomer #2	CCCCCC(C=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3453.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin C1(1-) 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 - Prostaglandin C1(1-) 10V, Positive-QTOF	splash10-0gb9-0029000000-e0e4c25c3ce0936fbd31	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1(1-) 20V, Positive-QTOF	splash10-0g4l-5595000000-1b5b2b70064b297989ac	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1(1-) 40V, Positive-QTOF	splash10-052v-9310000000-2b83aaa76816956f699a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1(1-) 10V, Negative-QTOF	splash10-000i-0019000000-af954838d61275b1a6b2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1(1-) 20V, Negative-QTOF	splash10-014r-2159000000-bd864d17e4a344799bd1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1(1-) 40V, Negative-QTOF	splash10-0a4i-9240000000-4a8a3ad09545293bcd82	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1(1-) 10V, Positive-QTOF	splash10-0udi-0009000000-07483bbf03c61b444eac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1(1-) 20V, Positive-QTOF	splash10-0udi-5459000000-491d95fdc53bf392890e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1(1-) 40V, Positive-QTOF	splash10-05o3-9310000000-ef533ac0ba96a8383107	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1(1-) 10V, Negative-QTOF	splash10-014i-0039000000-26e3a004454f20ccef4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1(1-) 20V, Negative-QTOF	splash10-00kr-1495000000-cd1d17941d3b3c6ac9d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1(1-) 40V, Negative-QTOF	splash10-05nk-6940000000-98b30704e3c332e53995	2021-09-24	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3388728

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Prostaglandin C1(1-) (HMDB0062756)

MOL for HMDB0062756 (Prostaglandin C1(1-))

3D MOL for HMDB0062756 (Prostaglandin C1(1-))

3D SDF for HMDB0062756 (Prostaglandin C1(1-))

3D-SDF for HMDB0062756 (Prostaglandin C1(1-))

PDB for HMDB0062756 (Prostaglandin C1(1-))

3D PDB for HMDB0062756 (Prostaglandin C1(1-))

SMILES for HMDB0062756 (Prostaglandin C1(1-))

INCHI for HMDB0062756 (Prostaglandin C1(1-))

Structure for HMDB0062756 (Prostaglandin C1(1-))

3D Structure for HMDB0062756 (Prostaglandin C1(1-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra