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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:41 UTC

Update Date

2021-09-14 15:48:17 UTC

HMDB ID

HMDB0003208

Secondary Accession Numbers

HMDB03208

Metabolite Identification

Common Name

Thromboxane

Description

Thromboxane is a member of the family of lipids known as eicosanoids. It is produced in platelets by thromboxane synthetase, which is produced from the endoperoxides by the cyclooxygenase (COX) enzyme from arachidonic acid. -- Wikipedia ; Thromboxane is a vasoconstrictor, potent hypertensive agent, and facilitates the clumping of platelets. It is in homeostatic balance in the circulatory system with prostacyclin, a related compound. The widely-used drug aspirin acts by inhibiting the ability of the COX enzyme to synthesize the precursors of thromboxane within platelets. -- Wikipedia 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

HMDB0003208
     RDKit          3D
Thromboxane
 61 61  0  0  0  0  0  0  0  0999 V2000
    7.5683   -0.8514   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669   -0.3000   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    0.5481   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789   -0.2650   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    0.5457    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    1.1093   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779    1.9251    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    1.2339    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    0.0877    0.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9853   -0.8288   -0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -2.0664    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.7770    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -1.7318    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -0.5849    1.1912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9924    0.2912    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    1.1478    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    0.6240   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -0.3012    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -0.7360   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.3954   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2254    1.1049   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6018   -0.9819   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114   -1.8490   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218   -0.1606    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198   -1.1121   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3231   -2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    0.9168   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    1.4112   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.0406   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -0.8033    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    1.4334    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -0.0276    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.3950   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.8612   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.3902   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.7697    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    2.0280    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.9521    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    0.4980   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -2.6963    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -2.0520    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -3.3880   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -3.4276    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -1.4115   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.2195    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -1.0674    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.9698    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.3454    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    1.8202    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    1.8964    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848    1.5131   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.2012   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    0.2308    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -1.2010    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762   -1.5326   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220   -1.2674   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351   -0.0784   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    1.0464   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1272    1.4799   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5569    0.4211    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6344    1.8990   -0.0492 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 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
 14  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  6
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  1
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
M  END


  Mrv0541 02231219402D          

 21 21  0  0  1  0            999 V2000
   25.4204  -13.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771  -15.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5625  -15.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771   -9.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771  -14.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771  -10.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5625  -16.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5625   -9.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9915  -14.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9915  -10.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8480  -17.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5625   -8.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9915  -13.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9915  -11.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8480  -17.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8480   -7.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7060  -12.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7060  -12.0918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.1350  -12.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4204  -11.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1350  -12.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 13  1  6  0  0  0
 18 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003208

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m0/s1

> <INCHI_KEY>
RZWIIPASKMUIAC-VQTJNVASSA-N

> <FORMULA>
C20H40O

> <MOLECULAR_WEIGHT>
296.531

> <EXACT_MASS>
296.307915902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.151988367096905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-3-heptyl-2-octyloxane

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
7.613809792666666

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.146399761315378

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
93.7809

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-heptyl-2-octyl-oxane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003208
     RDKit          3D
Thromboxane
 61 61  0  0  0  0  0  0  0  0999 V2000
    7.5683   -0.8514   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669   -0.3000   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    0.5481   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789   -0.2650   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    0.5457    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    1.1093   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779    1.9251    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    1.2339    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    0.0877    0.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9853   -0.8288   -0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -2.0664    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.7770    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -1.7318    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -0.5849    1.1912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9924    0.2912    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    1.1478    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    0.6240   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -0.3012    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -0.7360   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.3954   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2254    1.1049   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6018   -0.9819   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114   -1.8490   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218   -0.1606    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198   -1.1121   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3231   -2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    0.9168   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    1.4112   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.0406   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -0.8033    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    1.4334    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -0.0276    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.3950   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.8612   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.3902   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.7697    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    2.0280    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.9521    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    0.4980   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -2.6963    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -2.0520    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -3.3880   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -3.4276    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -1.4115   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.2195    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -1.0674    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.9698    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.3454    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    1.8202    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    1.8964    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848    1.5131   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.2012   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    0.2308    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -1.2010    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762   -1.5326   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220   -1.2674   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351   -0.0784   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    1.0464   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1272    1.4799   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5569    0.4211    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6344    1.8990   -0.0492 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 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
 14  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  6
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  1
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  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      47.451 -24.881   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      43.451 -28.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.117 -29.502   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.451 -17.951   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.451 -27.191   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.451 -19.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.117 -31.042   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.117 -17.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.784 -26.421   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.784 -20.261   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.783 -31.812   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.117 -15.641   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.784 -24.881   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.784 -21.801   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.783 -33.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.783 -14.871   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.118 -24.111   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.118 -22.571   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.785 -24.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.451 -21.801   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.785 -22.571   0.000  0.00  0.00           C+0
CONECT    1   17   19                                                       
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    2    9                                                       
CONECT    6    4   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17    1   13   18                                                  
CONECT   18   14   17   20                                                  
CONECT   19    1   21                                                       
CONECT   20   18   21                                                       
CONECT   21   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0003208
HETATM    1  C1  UNL     1       7.568  -0.851  -0.668  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.667  -0.300  -1.759  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.591   0.548  -1.085  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.779  -0.265  -0.128  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.711   0.546   0.563  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.785   1.109  -0.479  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.678   1.925   0.086  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.753   1.234   1.037  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.076   0.088   0.387  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.985  -0.829  -0.045  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.977  -2.066   0.531  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.355  -2.777   0.401  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.492  -1.732   0.368  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.983  -0.585   1.191  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.992   0.291   1.811  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.832   1.148   0.983  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.738   0.624  -0.029  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.820  -0.301   0.398  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.647  -0.736  -0.795  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.307   0.395  -1.512  1.00  0.00           C  
HETATM   21  C20 UNL     1      -7.225   1.105  -0.533  1.00  0.00           C  
HETATM   22  H1  UNL     1       8.602  -0.982  -1.037  1.00  0.00           H  
HETATM   23  H2  UNL     1       7.211  -1.849  -0.339  1.00  0.00           H  
HETATM   24  H3  UNL     1       7.522  -0.161   0.190  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.220  -1.112  -2.361  1.00  0.00           H  
HETATM   26  H5  UNL     1       7.309   0.323  -2.408  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.963   0.917  -1.946  1.00  0.00           H  
HETATM   28  H7  UNL     1       6.069   1.411  -0.617  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.242  -1.041  -0.744  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.423  -0.803   0.583  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.253   1.433   1.007  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.205  -0.028   1.354  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.501   0.395  -1.276  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.430   1.861  -1.043  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.128   2.390  -0.757  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.156   2.770   0.658  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.045   2.028   1.400  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.332   0.952   1.946  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.430   0.498  -0.538  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.726  -2.696   0.009  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.313  -2.052   1.609  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.337  -3.388  -0.497  1.00  0.00           H  
HETATM   43  H22 UNL     1      -0.472  -3.428   1.283  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.500  -1.411  -0.694  1.00  0.00           H  
HETATM   45  H24 UNL     1      -2.387  -2.219   0.729  1.00  0.00           H  
HETATM   46  H25 UNL     1      -0.427  -1.067   2.061  1.00  0.00           H  
HETATM   47  H26 UNL     1      -1.413   0.970   2.515  1.00  0.00           H  
HETATM   48  H27 UNL     1      -2.565  -0.345   2.555  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.425   1.820   1.679  1.00  0.00           H  
HETATM   50  H29 UNL     1      -2.154   1.896   0.471  1.00  0.00           H  
HETATM   51  H30 UNL     1      -4.285   1.513  -0.484  1.00  0.00           H  
HETATM   52  H31 UNL     1      -3.217   0.201  -0.910  1.00  0.00           H  
HETATM   53  H32 UNL     1      -5.553   0.231   1.076  1.00  0.00           H  
HETATM   54  H33 UNL     1      -4.535  -1.201   0.927  1.00  0.00           H  
HETATM   55  H34 UNL     1      -6.376  -1.533  -0.505  1.00  0.00           H  
HETATM   56  H35 UNL     1      -4.922  -1.267  -1.479  1.00  0.00           H  
HETATM   57  H36 UNL     1      -6.935  -0.078  -2.322  1.00  0.00           H  
HETATM   58  H37 UNL     1      -5.574   1.046  -1.986  1.00  0.00           H  
HETATM   59  H38 UNL     1      -8.127   1.480  -1.060  1.00  0.00           H  
HETATM   60  H39 UNL     1      -7.557   0.421   0.280  1.00  0.00           H  
HETATM   61  H40 UNL     1      -6.634   1.899  -0.049  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   14   39
CONECT   10   11
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   55   56
CONECT   20   21   57   58
CONECT   21   59   60   61
END

HMDB0003208
     RDKit          3D
Thromboxane
 61 61  0  0  0  0  0  0  0  0999 V2000
    7.5683   -0.8514   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669   -0.3000   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    0.5481   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789   -0.2650   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    0.5457    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    1.1093   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779    1.9251    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    1.2339    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    0.0877    0.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9853   -0.8288   -0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -2.0664    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.7770    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -1.7318    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -0.5849    1.1912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9924    0.2912    1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    1.1478    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    0.6240   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -0.3012    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -0.7360   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.3954   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2254    1.1049   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6018   -0.9819   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114   -1.8490   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218   -0.1606    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198   -1.1121   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3231   -2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    0.9168   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    1.4112   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.0406   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -0.8033    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    1.4334    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -0.0276    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.3950   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.8612   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.3902   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.7697    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    2.0280    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.9521    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    0.4980   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -2.6963    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -2.0520    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -3.3880   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -3.4276    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -1.4115   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.2195    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -1.0674    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.9698    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.3454    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    1.8202    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    1.8964    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848    1.5131   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.2012   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    0.2308    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -1.2010    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762   -1.5326   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220   -1.2674   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351   -0.0784   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    1.0464   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1272    1.4799   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5569    0.4211    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6344    1.8990   -0.0492 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 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
 14  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  6
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  1
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Thromboxane a2	HMDB

Chemical Formula

C₂₀H₄₀O

Average Molecular Weight

296.531

Monoisotopic Molecular Weight

296.307915902

IUPAC Name

(2R,3S)-3-heptyl-2-octyloxane

Traditional Name

(2R,3S)-3-heptyl-2-octyl-oxane

CAS Registry Number

66719-58-2

SMILES

CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC

InChI Identifier

InChI=1S/C20H40O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m0/s1

InChI Key

RZWIIPASKMUIAC-VQTJNVASSA-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
Oxane
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0003208)

Cell

Fibroblast

Fibroblast (HMDB: HMDB0003208)

Hematocyte

Platelet (HMDB: HMDB0003208)

Organ

Tissue

Muscle tissue

Non-excretory biofluid

Biofluid or Excreta

Cerebrospinal Fluid (CSF) (PMID: 8905750)
Blood (HMDB: HMDB0003208)
Cerebrospinal fluid (HMDB: HMDB0003208)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0003208)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003208)

Source

Endogenous

Endogenous (HMDB: HMDB0003208)

Animal

Animal (HMDB: HMDB0003208)

Exogenous

Food

Food (HMDB: HMDB0003208)

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)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0003208)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0003208)

Lipid metabolism pathway (HMDB: HMDB0003208)

Cellular process

Cell signaling (HMDB: HMDB0003208)

Biochemical process

Lipid transport (HMDB: HMDB0003208)

Role

Biological role

Energy source (HMDB: HMDB0003208)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	8.56	ALOGPS
logP	7.61	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	93.78 m³·mol⁻¹	ChemAxon
Polarizability	41.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.772	31661259
DarkChem	[M-H]-	173.629	31661259
DeepCCS	[M+H]+	183.931	30932474
DeepCCS	[M-H]-	181.573	30932474
DeepCCS	[M-2H]-	214.458	30932474
DeepCCS	[M+Na]+	190.024	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	184.9	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	186.9	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	190.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.89 minutes	32390414
Predicted by Siyang on May 30, 2022	30.2452 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.7 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3624.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1021.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	376.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	590.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	668.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1377.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1305.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	122.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2707.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	790.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2447.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1008.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	692.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	925.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	821.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thromboxane	CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC	2263.4	Standard polar	33892256
Thromboxane	CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC	2125.8	Standard non polar	33892256
Thromboxane	CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC	2092.4	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 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f9l-6890000000-3f997c71bb65094a1825	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thromboxane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thromboxane 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 - Thromboxane 10V, Positive-QTOF	splash10-0002-0090000000-64191400e8b8791d16fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane 20V, Positive-QTOF	splash10-0udj-2590000000-54b3b759c10bf3ea2f7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane 40V, Positive-QTOF	splash10-006x-9640000000-0e1bc8b51f24769887cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane 10V, Negative-QTOF	splash10-0002-0090000000-09bb02afbfa046dee93f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane 20V, Negative-QTOF	splash10-0002-1190000000-895c8c2d04b2e1e0853b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane 40V, Negative-QTOF	splash10-0ufu-2950000000-96efc7245fc678eba5ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane 10V, Negative-QTOF	splash10-0002-0090000000-2f702178cb616025d7f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane 20V, Negative-QTOF	splash10-0002-0090000000-3898b4de880fccd3483a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane 40V, Negative-QTOF	splash10-0532-1590000000-635fc04338e14fb02a30	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane 10V, Positive-QTOF	splash10-0002-3090000000-403f8185d42305f3e7c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane 20V, Positive-QTOF	splash10-0adm-9240000000-7cc1bf89e8dba2fcce15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thromboxane 40V, Positive-QTOF	splash10-0abc-9600000000-a52e9c1820684eb7f306	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane (predicted from logP)
Endoplasmic reticulum

Biospecimen Locations

Cerebrospinal Fluid (CSF)

Tissue Locations

Fibroblasts
Kidney
Lung
Neuron
Placenta
Platelet
Skeletal Muscle
Smooth Muscle
Spleen

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.000126 +/- 0.00001755 uM	Not Specified	Not Specified	Normal	8905750	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.000591 +/- 0.000129 uM	Adult (>18 years old)	Not Specified	Spinal cord injuries (acute stage)	8905750	details

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

FDB023124

KNApSAcK ID

Not Available

Chemspider ID

102829

KEGG Compound ID

C02198

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

1221363

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

Gurbel PA, Gattis WA, Fuzaylov SF, Gaulden L, Hasselblad V, Serebruany VL, O'Connor CM: Evaluation of platelets in heart failure: is platelet activity related to etiology, functional class, or clinical outcomes? Am Heart J. 2002 Jun;143(6):1068-75. [PubMed:12075265 ]
Rocca B, Ciabattoni G, Tartaglione R, Cortelazzo S, Barbui T, Patrono C, Landolfi R: Increased thromboxane biosynthesis in essential thrombocythemia. Thromb Haemost. 1995 Nov;74(5):1225-30. [PubMed:8607099 ]
Dong WG, Liu SP, Zhu HH, Luo HS, Yu JP: Abnormal function of platelets and role of angelica sinensis in patients with ulcerative colitis. World J Gastroenterol. 2004 Feb 15;10(4):606-9. [PubMed:14966927 ]
van Genderen PJ, Prins FJ, Michiels JJ, Schror K: Thromboxane-dependent platelet activation in vivo precedes arterial thrombosis in thrombocythaemia: a rationale for the use of low-dose aspirin as an antithrombotic agent. Br J Haematol. 1999 Mar;104(3):438-41. [PubMed:10086775 ]
FitzGerald GA, Oates JA, Hawiger J, Maas RL, Roberts LJ 2nd, Lawson JA, Brash AR: Endogenous biosynthesis of prostacyclin and thromboxane and platelet function during chronic administration of aspirin in man. J Clin Invest. 1983 Mar;71(3):676-88. [PubMed:6338043 ]
Karamouzis M, Langberg H, Skovgaard D, Bulow J, Kjaer M, Saltin B: In situ microdialysis of intramuscular prostaglandin and thromboxane in contracting skeletal muscle in humans. Acta Physiol Scand. 2001 Jan;171(1):71-6. [PubMed:11350265 ]
Wacker MJ, Tyburski JB, Ammar CP, Adams MC, Orr JA: Detection of thromboxane A(2) receptor mRNA in rabbit nodose ganglion neurons. Neurosci Lett. 2005 Sep 30;386(2):121-6. [PubMed:15992996 ]
Pfister SL, Hughes MJ, Rosolowsky M, Campbell WB: Role of contaminating platelets in thromboxane synthesis in primary cultures of human umbilical vein endothelial cells. Prostaglandins Other Lipid Mediat. 2002 Sep;70(1-2):39-49. [PubMed:12428677 ]
Hsu CY, Halushka PV, Hogan EL, Cox RD: Increased thromboxane level in experimental spinal cord injury. J Neurol Sci. 1986 Jul;74(2-3):289-96. [PubMed:3525758 ]
Dogne JM, de Leval X, Delarge J, David JL, Masereel B: New trends in thromboxane and prostacyclin modulators. Curr Med Chem. 2000 Jun;7(6):609-28. [PubMed:10702629 ]
Habib A, Vezza R, Creminon C, Maclouf J, FitzGerald GA: Rapid, agonist-dependent phosphorylation in vivo of human thromboxane receptor isoforms. Minimal involvement of protein kinase C. J Biol Chem. 1997 Mar 14;272(11):7191-200. [PubMed:9054415 ]
Vericel E, Calzada C, Chapuy P, Lagarde M: The influence of low intake of n-3 fatty acids on platelets in elderly people. Atherosclerosis. 1999 Nov 1;147(1):187-92. [PubMed:10525140 ]
Conti S, Desideri N, Passaghe S, Castagnoli MN, Cerletti C, Stein ML: Inhibition of thromboxane biosynthesis by 3-pyridinol carboxypentyl ethers substituted with a hydroxylated octyl chain. J Pharm Pharmacol. 1988 Feb;40(2):144-6. [PubMed:2897452 ]
Ylikorkala O, Makila UM, Viinikka L: Amniotic fluid prostacyclin and thromboxane in normal, preeclamptic, and some other complicated pregnancies. Am J Obstet Gynecol. 1981 Nov 1;141(5):487-90. [PubMed:6895277 ]
Stuart M, Wu J, Sunderji S, Ganley C: Effect of amniotic fluid on platelet thromboxane production. J Pediatr. 1987 Feb;110(2):289-92. [PubMed:3806304 ]
Shimura S, Sasaki T, Ishihara H, Satoh M, Masuda T, Sasaki H, Takishima T: [Airway hyperresponsiveness and mucus secretion]. Nihon Kyobu Shikkan Gakkai Zasshi. 1990 Oct;28(10):1299-304. [PubMed:1703251 ]
Chehrazi BB, Giri S, Joy RM: Prostaglandins and vasoactive amines in cerebral vasospasm after aneurysmal subarachnoid hemorrhage. Stroke. 1989 Feb;20(2):217-24. [PubMed:2465585 ]
Mello SB, Barros DM, Silva AS, Laurindo IM, Novaes GS: Methotrexate as a preferential cyclooxygenase 2 inhibitor in whole blood of patients with rheumatoid arthritis. Rheumatology (Oxford). 2000 May;39(5):533-6. [PubMed:10852985 ]
De La Cruz JP, Villalobos MA, Escalante R, Guerrero A, Arrebola MM, Sanchez de La Cuesta F: Effects of the selective inhibition of platelet thromboxane synthesis on the platelet-subendothelium interaction. Br J Pharmacol. 2002 Dec;137(7):1082-8. [PubMed:12429581 ]

Enzymes

Enzyme Details

1. Thromboxane-A synthase

General function:: Involved in monooxygenase activity
Specific function:: Not Available
Gene Name:: TBXAS1
Uniprot ID:: P24557
Molecular weight:: 60648.885

Enzyme Details

2. Thromboxane A2 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for thromboxane A2 (TXA2), a potent stimulator of platelet aggregation. The activity of this receptor is mediated by a G-protein that activates a phosphatidylinositol-calcium second messenger system. In the kidney, the binding of TXA2 to glomerular TP receptors causes intense vasoconstriction. Activates phospholipase C. Isoform 1 activates adenylyl cyclase. Isoform 2 inhibits adenylyl cyclase
Gene Name:: TBXA2R
Uniprot ID:: P21731
Molecular weight:: 37430.7

Showing metabocard for Thromboxane (HMDB0003208)

MOL for HMDB0003208 (Thromboxane)

3D MOL for HMDB0003208 (Thromboxane)

3D SDF for HMDB0003208 (Thromboxane)

3D-SDF for HMDB0003208 (Thromboxane)

PDB for HMDB0003208 (Thromboxane)

3D PDB for HMDB0003208 (Thromboxane)

SMILES for HMDB0003208 (Thromboxane)

INCHI for HMDB0003208 (Thromboxane)

Structure for HMDB0003208 (Thromboxane)

3D Structure for HMDB0003208 (Thromboxane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes