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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:44 UTC

Update Date

2022-03-07 02:49:18 UTC

HMDB ID

HMDB0003252

Secondary Accession Numbers

HMDB0005070
HMDB03252
HMDB05070

Metabolite Identification

Common Name

Thromboxane B2

Description

Thromboxanes. A stable, physiologically active compound formed in vivo from the prostaglandin endoperoxides. It is important in the platelet-release reaction (release of ADP and serotonin). -- Pubchem. Thromboxanes 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

  Mrv0541 02231219402D          

 26 26  0  0  1  0            999 V2000
   30.9522  -14.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3811  -18.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5231  -18.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6652  -13.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -17.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9507  -14.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -14.5478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.3811  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3811  -13.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0956  -12.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3798  -15.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0956  -12.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3798  -14.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0942  -15.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5231  -16.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8101  -11.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -17.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2377  -17.8479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2377  -17.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.9522  -16.6104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.9522  -18.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6652  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0942  -16.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8087  -17.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -15.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9522  -15.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 17  1  0  0  0  0
 18  3  1  6  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 19 15  1  6  0  0  0
 15 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  1  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0003252
     RDKit          3D
Thromboxane B2
 60 60  0  0  0  0  0  0  0  0999 V2000
   -7.6784    2.9047    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3382    1.4652    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    1.1455    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809   -0.2870    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463   -0.7442    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.0328    0.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0894    1.3118    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -0.7504    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.5306    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -1.1910    0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4061   -2.4981    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -2.9946   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -4.2626   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -2.2472   -2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -0.7727   -1.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3228   -0.0493   -2.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.3482   -0.5638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6723   -0.4465   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    0.2952   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    1.2588   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    1.7096    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697    1.5047    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    0.0589    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -0.0932    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862   -1.2500    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150    1.0255    1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5953    2.9558    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8360    3.4649    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575    3.4221    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0134    0.7540    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3486    1.2907    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614    1.3356   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    1.8668    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525   -0.8822    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7512   -0.4581    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -1.8426    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -0.6632   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -0.1463    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    1.8371    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -1.4344   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.1835    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -1.0979    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -3.2673   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -4.9532   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -2.4496   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -2.5214   -3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.5819   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -0.5983   -3.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    0.6929   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -1.5451   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.2334    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    0.0256   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    1.8025   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    1.2529    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    2.8372    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    1.8040    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813    2.1570    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -0.5401    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -0.3304   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234    1.6812    0.5272 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  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  1
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  1
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  1
 16 48  1  0
 17 49  1  1
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 26 60  1  0
M  END

  Mrv0541 02231219402D          

 26 26  0  0  1  0            999 V2000
   30.9522  -14.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3811  -18.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5231  -18.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6652  -13.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -17.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9507  -14.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -14.5478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.3811  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3811  -13.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0956  -12.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3798  -15.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0956  -12.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3798  -14.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0942  -15.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5231  -16.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8101  -11.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -17.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2377  -17.8479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2377  -17.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.9522  -16.6104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.9522  -18.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6652  -14.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0942  -16.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8087  -17.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6666  -15.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9522  -15.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 17  1  0  0  0  0
 18  3  1  6  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 19 15  1  6  0  0  0
 15 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  1  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003252

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

> <INCHI_KEY>
XNRNNGPBEPRNAR-JQBLCGNGSA-N

> <FORMULA>
C20H34O6

> <MOLECULAR_WEIGHT>
370.4804

> <EXACT_MASS>
370.23553882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25890139237704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.9229847416666654

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.371416096016802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.273003008109369

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
101.18440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thromboxane B2

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003252
     RDKit          3D
Thromboxane B2
 60 60  0  0  0  0  0  0  0  0999 V2000
   -7.6784    2.9047    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3382    1.4652    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    1.1455    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809   -0.2870    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463   -0.7442    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.0328    0.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0894    1.3118    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -0.7504    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.5306    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -1.1910    0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4061   -2.4981    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -2.9946   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -4.2626   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -2.2472   -2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -0.7727   -1.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3228   -0.0493   -2.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.3482   -0.5638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6723   -0.4465   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    0.2952   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    1.2588   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    1.7096    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697    1.5047    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    0.0589    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -0.0932    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862   -1.2500    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150    1.0255    1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5953    2.9558    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8360    3.4649    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575    3.4221    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0134    0.7540    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3486    1.2907    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614    1.3356   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    1.8668    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525   -0.8822    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7512   -0.4581    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -1.8426    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -0.6632   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -0.1463    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    1.8371    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -1.4344   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.1835    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -1.0979    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -3.2673   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -4.9532   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -2.4496   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -2.5214   -3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.5819   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -0.5983   -3.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    0.6929   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -1.5451   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.2334    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    0.0256   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    1.8025   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    1.2529    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    2.8372    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    1.8040    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813    2.1570    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -0.5401    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -0.3304   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234    1.6812    0.5272 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  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  1
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  1
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  1
 16 48  1  0
 17 49  1  1
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 26 60  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      57.777 -26.386   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      60.445 -34.086   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      55.110 -34.086   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      49.775 -24.846   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      59.111 -31.776   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      48.441 -27.156   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      59.111 -27.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      60.445 -26.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      60.445 -24.846   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      61.778 -24.076   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      51.109 -28.696   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      61.778 -22.536   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      51.109 -27.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      52.443 -29.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      55.110 -31.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      63.112 -21.766   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      59.111 -33.316   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      56.444 -33.316   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      56.444 -31.776   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      57.777 -31.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      57.777 -34.086   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.775 -26.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      52.443 -31.006   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.776 -31.776   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      59.111 -28.696   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      57.777 -29.466   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   22                                                            
CONECT    5   17   20                                                       
CONECT    6   22                                                            
CONECT    7    1    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   12                                                       
CONECT   11   13   14                                                       
CONECT   12   10   16                                                       
CONECT   13   11   22                                                       
CONECT   14   11   23                                                       
CONECT   15   19   24                                                       
CONECT   16   12                                                            
CONECT   17    2    5   21                                                  
CONECT   18    3   19   21                                                  
CONECT   19   15   18   20                                                  
CONECT   20    5   19   26                                                  
CONECT   21   17   18                                                       
CONECT   22    4    6   13                                                  
CONECT   23   14   24                                                       
CONECT   24   15   23                                                       
CONECT   25    7   26                                                       
CONECT   26   20   25                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0003252
HETATM    1  C1  UNL     1      -7.678   2.905   0.692  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.338   1.465   0.979  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.930   1.146   0.462  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.681  -0.287   0.787  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.346  -0.744   0.318  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.160  -0.033   0.889  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.089   1.312   0.643  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.939  -0.750   0.373  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.777  -0.531   0.958  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.488  -1.191   0.523  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.406  -2.498   0.228  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.314  -2.995  -1.002  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.961  -4.263  -0.992  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.968  -2.247  -2.137  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.734  -0.773  -1.909  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.323  -0.049  -2.904  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.178  -0.348  -0.564  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.672  -0.446  -0.371  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.481   0.295  -1.305  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.291   1.259  -0.974  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.481   1.710   0.392  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.970   1.505   0.730  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.348   0.059   0.607  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.780  -0.093   0.938  1.00  0.00           C  
HETATM   25  O5  UNL     1       8.286  -1.250   0.890  1.00  0.00           O  
HETATM   26  O6  UNL     1       8.515   1.026   1.287  1.00  0.00           O  
HETATM   27  H1  UNL     1      -8.595   2.956   0.094  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.836   3.465   1.648  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.858   3.422   0.158  1.00  0.00           H  
HETATM   30  H4  UNL     1      -8.013   0.754   0.492  1.00  0.00           H  
HETATM   31  H5  UNL     1      -7.349   1.291   2.065  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.861   1.336  -0.613  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.255   1.867   0.979  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.453  -0.882   0.246  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.751  -0.458   1.884  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.274  -1.843   0.506  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.369  -0.663  -0.814  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.227  -0.146   2.003  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.752   1.837   1.431  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.988  -1.434  -0.457  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.787   0.184   1.805  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.174  -1.098   1.397  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.732  -3.267  -1.335  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.396  -4.953  -0.599  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.051  -2.450  -2.209  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.444  -2.521  -3.073  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.386  -0.582  -2.024  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.527  -0.598  -3.727  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.877   0.693  -0.382  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.938  -1.545  -0.472  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.821  -0.233   0.712  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.441   0.026  -2.379  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.896   1.802  -1.740  1.00  0.00           H  
HETATM   54  H28 UNL     1       3.936   1.253   1.194  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.331   2.837   0.380  1.00  0.00           H  
HETATM   56  H30 UNL     1       6.162   1.804   1.786  1.00  0.00           H  
HETATM   57  H31 UNL     1       6.581   2.157   0.098  1.00  0.00           H  
HETATM   58  H32 UNL     1       5.719  -0.540   1.308  1.00  0.00           H  
HETATM   59  H33 UNL     1       6.214  -0.330  -0.427  1.00  0.00           H  
HETATM   60  H34 UNL     1       8.723   1.681   0.527  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    8   38
CONECT    7   39
CONECT    8    9    9   40
CONECT    9   10   41
CONECT   10   11   17   42
CONECT   11   12
CONECT   12   13   14   43
CONECT   13   44
CONECT   14   15   45   46
CONECT   15   16   17   47
CONECT   16   48
CONECT   17   18   49
CONECT   18   19   50   51
CONECT   19   20   20   52
CONECT   20   21   53
CONECT   21   22   54   55
CONECT   22   23   56   57
CONECT   23   24   58   59
CONECT   24   25   25   26
CONECT   26   60
END

HMDB0003252
     RDKit          3D
Thromboxane B2
 60 60  0  0  0  0  0  0  0  0999 V2000
   -7.6784    2.9047    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3382    1.4652    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    1.1455    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809   -0.2870    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463   -0.7442    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -0.0328    0.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0894    1.3118    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -0.7504    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.5306    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -1.1910    0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4061   -2.4981    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -2.9946   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -4.2626   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -2.2472   -2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -0.7727   -1.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3228   -0.0493   -2.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.3482   -0.5638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6723   -0.4465   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    0.2952   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    1.2588   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    1.7096    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697    1.5047    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    0.0589    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -0.0932    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862   -1.2500    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150    1.0255    1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5953    2.9558    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8360    3.4649    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575    3.4221    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0134    0.7540    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3486    1.2907    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614    1.3356   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    1.8668    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525   -0.8822    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7512   -0.4581    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -1.8426    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692   -0.6632   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -0.1463    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    1.8371    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -1.4344   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.1835    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -1.0979    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -3.2673   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -4.9532   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -2.4496   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -2.5214   -3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.5819   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -0.5983   -3.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    0.6929   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -1.5451   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.2334    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    0.0256   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    1.8025   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    1.2529    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    2.8372    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    1.8040    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813    2.1570    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -0.5401    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -0.3304   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234    1.6812    0.5272 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  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  1
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  1
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  1
 16 48  1  0
 17 49  1  1
 18 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 26 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TXB2	ChEBI
b2, Thromboxane	HMDB

Chemical Formula

C₂₀H₃₄O₆

Average Molecular Weight

370.4804

Monoisotopic Molecular Weight

370.23553882

IUPAC Name

(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoic acid

Traditional Name

thromboxane B2

CAS Registry Number

54397-85-2

SMILES

CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

InChI Key

XNRNNGPBEPRNAR-JQBLCGNGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Thromboxanes

Alternative Parents

Substituents

Thromboxane
Long-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Oxane
Unsaturated fatty acid
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

thromboxanes B (CHEBI:28728 )
Thromboxanes (LMFA03030002 )

Ontology

Not Available

Adipose tissue (HMDB: HMDB0003252)

Epithelium

Epidermis (HMDB: HMDB0003252)

Muscle tissue

Skeletal muscle (HMDB: HMDB0003252)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 16952493)
Cerebrospinal Fluid (CSF) (PMID: 1823345)

Organ

Cell

Neuron (HMDB: HMDB0003252)

Hematocyte

Platelet (HMDB: HMDB0003252)

Excreta

Biofluid or Excreta

Urine (PMID: 6589104)

Cellular substructure

Membrane (HMDB: HMDB0003252)
Extracellular (HMDB: HMDB0003252)

Source

Exogenous

Exogenous (HMDB: HMDB0003252)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0003252)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Leukotriene C4 Synthesis Deficiency (PathBank: SMP0120510)

Metabolic pathway

Arachidonic Acid Metabolism (PathBank: SMP0087315)

Drug action pathway

Piroxicam Action Pathway (PathBank: SMP0000077)
Acetylsalicylic Acid Action Pathway (PathBank: SMP0000083)
Etodolac Action Pathway (PathBank: SMP0000084)
Ketoprofen Action Pathway (PathBank: SMP0000085)
Ibuprofen Action Pathway (PathBank: SMP0000086)
Rofecoxib Action Pathway (PathBank: SMP0000087)
Diclofenac Action Pathway (PathBank: SMP0000093)
Sulindac Action Pathway (PathBank: SMP0000094)
Celecoxib Action Pathway (PathBank: SMP0000096)
Ketorolac Action Pathway (PathBank: SMP0000098)
Suprofen Action Pathway (PathBank: SMP0000101)
Bromfenac Action Pathway (PathBank: SMP0000102)
Indomethacin Action Pathway (PathBank: SMP0000104)
Mefenamic Acid Action Pathway (PathBank: SMP0000109)
Oxaprozin Action Pathway (PathBank: SMP0000113)
Nabumetone Action Pathway (PathBank: SMP0000114)
Naproxen Action Pathway (PathBank: SMP0000120)
Diflunisal Action Pathway (PathBank: SMP0000289)
Meloxicam Action Pathway (PathBank: SMP0000106)
Valdecoxib Action Pathway (PathBank: SMP0000116)
Antipyrine Action Pathway (PathBank: SMP0000692)
Antrafenine Action Pathway (PathBank: SMP0000693)
Carprofen Action Pathway (PathBank: SMP0000694)
Etoricoxib Action Pathway (PathBank: SMP0000695)
Fenoprofen Action Pathway (PathBank: SMP0000696)
Flurbiprofen Action Pathway (PathBank: SMP0000697)
Magnesium salicylate Action Pathway (PathBank: SMP0000698)
Lumiracoxib Action Pathway (PathBank: SMP0000699)
Lornoxicam Action Pathway (PathBank: SMP0000700)
Phenylbutazone Action Pathway (PathBank: SMP0000701)
Nepafenac Action Pathway (PathBank: SMP0000702)
Trisalicylate-choline Action Pathway (PathBank: SMP0000703)
Tolmetin Action Pathway (PathBank: SMP0000704)
Tiaprofenic Acid Action Pathway (PathBank: SMP0000705)
Tenoxicam Action Pathway (PathBank: SMP0000706)
Salsalate Action Pathway (PathBank: SMP0000707)
Salicylate-sodium Action Pathway (PathBank: SMP0000708)
Salicylic Acid Action Pathway (PathBank: SMP0000709)
Acetaminophen Action Pathway (PathBank: SMP0000710)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	194.44	30932474
[M-H]-	Not Available	194.44	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001875

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	3.18	ALOGPS
logP	2.92	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	101.18 m³·mol⁻¹	ChemAxon
Polarizability	42.26 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
DarkChem	[M+H]+	192.066	31661259
DarkChem	[M-H]-	194.796	31661259
DeepCCS	[M+H]+	198.406	30932474
DeepCCS	[M-H]-	196.01	30932474
DeepCCS	[M-2H]-	230.104	30932474
DeepCCS	[M+Na]+	204.914	30932474
AllCCS	[M+H]+	197.4	32859911
AllCCS	[M+H-H2O]+	194.9	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.4	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	197.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thromboxane B2	CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O	4442.4	Standard polar	33892256
Thromboxane B2	CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O	2795.1	Standard non polar	33892256
Thromboxane B2	CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O	2975.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thromboxane B2,1TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2957.6	Semi standard non polar	33892256
Thromboxane B2,1TMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1OC(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	2907.8	Semi standard non polar	33892256
Thromboxane B2,1TMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2858.9	Semi standard non polar	33892256
Thromboxane B2,1TMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2915.2	Semi standard non polar	33892256
Thromboxane B2,2TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1OC(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2909.8	Semi standard non polar	33892256
Thromboxane B2,2TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2850.6	Semi standard non polar	33892256
Thromboxane B2,2TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2908.5	Semi standard non polar	33892256
Thromboxane B2,2TMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1OC(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	2873.6	Semi standard non polar	33892256
Thromboxane B2,2TMS,isomer #5	CCCCC[C@H](O)/C=C/[C@H]1OC(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2875.2	Semi standard non polar	33892256
Thromboxane B2,2TMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2839.1	Semi standard non polar	33892256
Thromboxane B2,3TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1OC(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C	2842.9	Semi standard non polar	33892256
Thromboxane B2,3TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1OC(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2860.0	Semi standard non polar	33892256
Thromboxane B2,3TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2818.5	Semi standard non polar	33892256
Thromboxane B2,3TMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1OC(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2832.6	Semi standard non polar	33892256
Thromboxane B2,4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1OC(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2827.1	Semi standard non polar	33892256
Thromboxane B2,1TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3201.8	Semi standard non polar	33892256
Thromboxane B2,1TBDMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1OC(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	3111.5	Semi standard non polar	33892256
Thromboxane B2,1TBDMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	3072.0	Semi standard non polar	33892256
Thromboxane B2,1TBDMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3171.0	Semi standard non polar	33892256
Thromboxane B2,2TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1OC(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3356.0	Semi standard non polar	33892256
Thromboxane B2,2TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3322.3	Semi standard non polar	33892256
Thromboxane B2,2TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3425.0	Semi standard non polar	33892256
Thromboxane B2,2TBDMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1OC(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O	3301.2	Semi standard non polar	33892256
Thromboxane B2,2TBDMS,isomer #5	CCCCC[C@H](O)/C=C/[C@H]1OC(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3338.2	Semi standard non polar	33892256
Thromboxane B2,2TBDMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3310.4	Semi standard non polar	33892256
Thromboxane B2,3TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1OC(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3509.5	Semi standard non polar	33892256
Thromboxane B2,3TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1OC(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3559.7	Semi standard non polar	33892256
Thromboxane B2,3TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3532.5	Semi standard non polar	33892256
Thromboxane B2,3TBDMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1OC(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3509.1	Semi standard non polar	33892256
Thromboxane B2,4TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1OC(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3676.6	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 - Thromboxane B2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6y-8898000000-de2ae12c86f74eb4a1f3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thromboxane B2 GC-MS (4 TMS) - 70eV, Positive	splash10-00kf-4500079000-16f7d857bfedfb2b9ef2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thromboxane B2 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thromboxane B2 LC-ESI-QIT , negative-QTOF	splash10-014i-0911000000-8bc209cb114bb1917b0d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thromboxane B2 LC-ESI-QIT , negative-QTOF	splash10-016r-0910000000-7e2600e44fee0ea8636e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thromboxane B2 LC-ESI-QIT , negative-QTOF	splash10-014i-0910000000-071d732845973c921ada	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thromboxane B2 LC-ESI-QIT , negative-QTOF	splash10-014i-0920000000-457ff2b2fc3e77dae9c6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thromboxane B2 LC-ESI-QIT , negative-QTOF	splash10-016r-0900000000-949c205efe6ebe79cc8f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thromboxane B2 LC-ESI-QIT , negative-QTOF	splash10-014i-0900000000-58c0038e67eb610af9dc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thromboxane B2 LC-ESI-QIT , negative-QTOF	splash10-014i-0900000000-78022e9724d72fe03fc6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thromboxane B2 LC-ESI-QIT , negative-QTOF	splash10-014i-2900000000-6141a0015f32b8b88e41	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thromboxane B2 LC-ESI-QIT , negative-QTOF	splash10-0690-0900000000-3fc1a2ec184afc048db2	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 10V, Positive-QTOF	splash10-0f79-0239000000-9a9e5b4d919679eec445	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 20V, Positive-QTOF	splash10-0f79-2149000000-4330663714a6c7a5c3c1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 40V, Positive-QTOF	splash10-06du-9210000000-96175166f5a2af4d2062	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 10V, Negative-QTOF	splash10-016s-0069000000-42550c760b9ebada3323	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 20V, Negative-QTOF	splash10-11os-3598000000-e17f85b6dd865184b89f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 40V, Negative-QTOF	splash10-0a4i-9541000000-f13713eefad69561b2d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 10V, Positive-QTOF	splash10-0udr-0009000000-e9a9bf86af8ea88c1ed9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 20V, Positive-QTOF	splash10-0k9m-9314000000-acb8a81c85f0c0eeb2c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 40V, Positive-QTOF	splash10-0aor-9400000000-824736787ce880eeebaf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 10V, Negative-QTOF	splash10-014i-0009000000-93e9a6bd1728415ca7e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 20V, Negative-QTOF	splash10-014i-1049000000-e337054bfdddde89caaa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane B2 40V, Negative-QTOF	splash10-05mp-7191000000-c2285e7becd7a28a17fb	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Urine

Tissue Locations

Adipose Tissue
Bladder
Epidermis
Lung
Neuron
Pancreas
Placenta
Platelet
Prostate
Skeletal Muscle
Spleen
Testis

Pathways

Name	SMPDB/PathBank	KEGG
Arachidonic Acid Metabolism
Leukotriene C4 Synthesis Deficiency		Not Available
Piroxicam Action Pathway		Not Available
Acetylsalicylic Acid Action Pathway		Not Available
Etodolac Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.00019 +/- 0.00007 uM	Adult (>18 years old)	Female	Normal	7465865	details
Blood	Detected and Quantified	0.00041 +/- 0.00018 uM	Adult (>18 years old)	Female	Normal	7465865	details
Blood	Detected and Quantified	0.00554 +/- 0.00235 uM	Adult (>18 years old)	Female	Normal	7465865	details
Blood	Detected and Quantified	0.01080 +/- 0.00370 uM	Adult (>18 years old)	Female	Normal	7465865	details
Blood	Detected and Quantified	0.48196 +/- 0.14576 uM	Adult (>18 years old)	Female	Normal	7465865	details
Blood	Detected and Quantified	0.0214 +/- 0.0409 uM	Adult (>18 years old)	Both	Normal	18953024 21359215	details
Blood	Detected and Quantified	0.000865 +/- 0.00018 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	0.95 +/- 0.24 uM	Adult (>18 years old)	Both	Normal	16952493	details
Blood	Detected and Quantified	0.000919 +/- 0.0016 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	0.000037 +/- 0.000007 uM	Adult (>18 years old)	Both	Normal	20671299	details
Urine	Detected and Quantified	0.00085 +/- 0.00015 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	9373880	details
Urine	Detected and Quantified	0.0024 +/- 0.00094 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	9373880	details
Urine	Detected and Quantified	0.0526 (0.0395-0.0658) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	6589104	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.027 +/- 0.048 uM	Adult (>18 years old)	Both	Ischemic heart disease	16952493	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.000267 uM	Children (1-13 years old)	Not Specified	closed head injury	2835791	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00220 (0.000583-0.00451) uM	Children (1-13 years old)	Not Specified	closed head injury	2835791	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00264 uM	Children (1-13 years old)	Not Specified	gunshot wound	2835791	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.000107 uM	Not Specified	Not Specified	HIV-Seropositive, Dementia	7910004	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.000467 +/- 0.000243 uM	Not Specified	Not Specified	hydrocephalus	2835791	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00172 (0.000945-0.00248) uM	Children (1-13 years old)	Not Specified	Hypoxia/Ischemia	2835791	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00289 (0.000594-0.00711) uM	Children (1-13 years old)	Not Specified	meningitis	2835791	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0117 +/- 0.00177 uM	Not Specified	Not Specified	subarachnoid hemorrhage with cerebral vasospasm	3132538	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0155 +/- 0.00243 uM	Not Specified	Not Specified	subarachnoid hemorrhage without cerebral vasospasm	3132538	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.00003322 uM	Not Specified	Not Specified	HIV-Seropositive (Neurologically normal)	7910004	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.000032 +/- 0.00001 uM	Adult (>18 years old)	Both	Intracranial tumours	1823345	details

Associated Disorders and Diseases

Disease References

Ischemic heart disease
Renda G, Tacconelli S, Capone ML, Sacchetta D, Santarelli F, Sciulli MG, Zimarino M, Grana M, D'Amelio E, Zurro M, Price TS, Patrono C, De Caterina R, Patrignani P: Celecoxib, ibuprofen, and the antiplatelet effect of aspirin in patients with osteoarthritis and ischemic heart disease. Clin Pharmacol Ther. 2006 Sep;80(3):264-74. [PubMed:16952493 ]
Brain tumors
Walker V, Pickard JD, Smythe PJ, Perry S: Eicosanoid production by brain tumours in vivo--evidence for intracranial compartmentation. J Neurooncol. 1991 Dec;11(3):259-62. [PubMed:1823345 ]
Hydrocephalus
Westcott JY, Murphy RC, Stenmark K: Eicosanoids in human ventricular cerebrospinal fluid following severe brain injury. Prostaglandins. 1987 Dec;34(6):877-87. [PubMed:2835791 ]
Ischemia
Westcott JY, Murphy RC, Stenmark K: Eicosanoids in human ventricular cerebrospinal fluid following severe brain injury. Prostaglandins. 1987 Dec;34(6):877-87. [PubMed:2835791 ]
Meningitis
Westcott JY, Murphy RC, Stenmark K: Eicosanoids in human ventricular cerebrospinal fluid following severe brain injury. Prostaglandins. 1987 Dec;34(6):877-87. [PubMed:2835791 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023130

KNApSAcK ID

Not Available

Chemspider ID

4446261

KEGG Compound ID

C05963

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Thromboxane_B2

METLIN ID

422

PubChem Compound

5283137

PDB ID

Not Available

ChEBI ID

28728

Food Biomarker Ontology

Not Available

VMH ID

HC02180

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Laitinen O, Seppala E, Nissila M, Vapaatalo H: Plasma levels and urinary excretion of prostaglandins in patients with rheumatoid arthritis. Clin Rheumatol. 1983 Dec;2(4):401-6. [PubMed:6589104 ]
Janssen PL, Meyboom S, van Staveren WA, de Vegt F, Katan MB: Consumption of ginger (Zingiber officinale roscoe) does not affect ex vivo platelet thromboxane production in humans. Eur J Clin Nutr. 1996 Nov;50(11):772-4. [PubMed:8933126 ]
Turi S, Bereczki C, Torday C, Havass Z, Nemeth M: The effects of bicarbonate and acetate haemodialysis on platelet cyclic AMP concentration, thromboxane B2 release and aggregation. Pediatr Nephrol. 1991 May;5(3):327-31. [PubMed:1651098 ]
Vissinger H, Husted SE, Kristensen SD, Nielsen HK: Platelet-derived growth factor release and antiplatelet treatment with low-dose acetylsalicylic acid. Angiology. 1993 Aug;44(8):633-8. [PubMed:8342880 ]
Pace-Asciak CR, Rounova O, Hahn SE, Diamandis EP, Goldberg DM: Wines and grape juices as modulators of platelet aggregation in healthy human subjects. Clin Chim Acta. 1996 Mar 15;246(1-2):163-82. [PubMed:8814965 ]
Zahavi M, Zahavi J: Concomitant in vitro platelet hypofunction and increased thromboxane B2 (TXB2) generation and enhanced in vivo platelet activation. A distinct syndrome in thrombosis? Eur J Haematol. 1997 Oct;59(4):266-7. [PubMed:9338626 ]
Nyyssonen K, Seppanen K, Salonen JT: High-performance liquid chromatographic assay of platelet-produced thromboxane B2. J Chromatogr. 1993 Jan 29;612(1):27-32. [PubMed:8454699 ]
Anfossi G, Trovati M, Mularoni E, Massucco P, Cavalot F, Mattiello L, Emanuelli G: Effects of diltiazem on thromboxane B2 production from platelet-rich plasma and whole blood. Prostaglandins Leukot Essent Fatty Acids. 1991 Nov;44(3):149-54. [PubMed:1808624 ]
Fuse S, Tomita H, Chiba S: Plasma thromboxane B2 concentration in patients with ventricular septal defect and pulmonary hypertension. Jpn Circ J. 1998 Mar;62(3):193-7. [PubMed:9583446 ]
Tewes KS, Tsikas D, Gutzki FM, Frolich JC: Measurement of thromboxane B2 in platelet-rich human plasma by gas chromatography-mass spectrometry and gas chromatography-tandem mass spectrometry following extractive pentafluorobenzyl esterification. Anal Biochem. 1998 Jul 15;261(1):121-4. [PubMed:9683522 ]
de Meijer A, Vollaard H, de Metz M, Verbruggen B, Thomas C, Novakova I: Meloxicam, 15 mg/day, spares platelet function in healthy volunteers. Clin Pharmacol Ther. 1999 Oct;66(4):425-30. [PubMed:10546927 ]
Mistakopulo NF, Shoshiashvili VD, Saltanov AI, Kushlinskii NE, Ivshina AV, Madzhuga AI, Liakina LT, Ukrainets AM, Zabotina TN, Kadagidze ZG: [The effect of indomethacin and leukinferon on the level of blood plasma thromboxane B2, platelet aggregation and the immune system of patients with endometrial cancer in the perioperative period]. Anesteziol Reanimatol. 1992 Mar-Apr;(2):14-8. [PubMed:1416192 ]
Fuse S, Kamiya T: Plasma thromboxane B2 concentration in pulmonary hypertension associated with congenital heart disease. Circulation. 1994 Dec;90(6):2952-5. [PubMed:7994842 ]

Transporters

Enzyme Details

1. Solute carrier organic anion transporter family member 2B1

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as taurocholate, the prostaglandins PGD2, PGE1, PGE2, leukotriene C4, thromboxane B2 and iloprost
Gene Name:: SLCO2B1
Uniprot ID:: O94956
Molecular weight:: 76697.9

Showing metabocard for Thromboxane B2 (HMDB0003252)

MOL for HMDB0003252 (Thromboxane B2)

3D MOL for HMDB0003252 (Thromboxane B2)

3D SDF for HMDB0003252 (Thromboxane B2)

3D-SDF for HMDB0003252 (Thromboxane B2)

PDB for HMDB0003252 (Thromboxane B2)

3D PDB for HMDB0003252 (Thromboxane B2)

SMILES for HMDB0003252 (Thromboxane B2)

INCHI for HMDB0003252 (Thromboxane B2)

Structure for HMDB0003252 (Thromboxane B2)

3D Structure for HMDB0003252 (Thromboxane B2)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Transporters