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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:29:06 UTC

Update Date

2022-11-23 21:39:02 UTC

HMDB ID

HMDB0245413

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3-Dinor-Thromboxane B1

Description

2,3-Dinor-TXB1 belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring . Based on a literature review a significant number of articles have been published on 2,3-Dinor-TXB1. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dinor-thromboxane b1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dinor-Thromboxane B1 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245413
     RDKit          3D
2,3-Dinor-TXB1
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.6095    1.8210    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.3835    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -0.2707   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    0.4140   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    0.3762   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.9862   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -1.7932    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -0.8106    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -0.1791   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.0541    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.2557    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -1.5999    2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.4513    3.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -2.3664    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -1.9618   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -2.1427   -0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -0.5938   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    0.3469   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    0.8622    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    1.7706   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    1.1223   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7106    2.0691   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4718    3.1777   -2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0394    1.6717   -1.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    1.8903   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755    2.2109    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    2.3875    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169   -0.1372    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    0.3293    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -1.3403   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.1892   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    1.4665   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962   -0.1433   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    0.9488    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.9944   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -1.5251   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -2.4666    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -1.2298    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    0.2197   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    1.1762    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.0066    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    0.5382    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -2.2004    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -0.5500    3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -2.3334    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -3.4681    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -2.7448   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -2.3310   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.6729   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    1.2052   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -0.2174   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.5799    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    0.0778    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157    2.1072    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163    2.7018   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    0.7209   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903    0.2543   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092    1.0759   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  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  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  0
M  END


  Mrv1652309112100292D          

 24 24  0  0  0  0            999 V2000
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  0  0  0  0
 11 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245413

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C=CC1CC(O)CC(O)C1CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O5/c1-2-3-4-7-15(20)11-10-14-12-16(21)13-18(22)17(14)8-5-6-9-19(23)24/h10-11,14-18,20-22H,2-9,12-13H2,1H3,(H,23,24)

> <INCHI_KEY>
URVGHNOQCRQJTD-UHFFFAOYSA-N

> <FORMULA>
C19H34O5

> <MOLECULAR_WEIGHT>
342.476

> <EXACT_MASS>
342.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09063703487616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2,4-dihydroxy-6-(3-hydroxyoct-1-en-1-yl)cyclohexyl]pentanoic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.4504536789999998

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.674920739603468

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.507732177958748

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6262912473447382

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
94.83009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2,4-dihydroxy-6-(3-hydroxyoct-1-en-1-yl)cyclohexyl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245413
     RDKit          3D
2,3-Dinor-TXB1
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.6095    1.8210    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.3835    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -0.2707   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    0.4140   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    0.3762   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.9862   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -1.7932    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -0.8106    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -0.1791   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.0541    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.2557    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -1.5999    2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.4513    3.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -2.3664    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -1.9618   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -2.1427   -0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -0.5938   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    0.3469   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    0.8622    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    1.7706   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    1.1223   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7106    2.0691   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4718    3.1777   -2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0394    1.6717   -1.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    1.8903   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755    2.2109    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    2.3875    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169   -0.1372    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    0.3293    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -1.3403   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.1892   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    1.4665   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962   -0.1433   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    0.9488    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.9944   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -1.5251   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -2.4666    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -1.2298    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    0.2197   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    1.1762    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.0066    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    0.5382    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -2.2004    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -0.5500    3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -2.3334    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -3.4681    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -2.7448   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -2.3310   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.6729   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    1.2052   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -0.2174   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.5799    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    0.0778    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157    2.1072    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163    2.7018   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    0.7209   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903    0.2543   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092    1.0759   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  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  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   13                                                            
CONECT   23   11                                                            
CONECT   24    6                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0245413
HETATM    1  C1  UNL     1       6.609   1.821   0.210  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.269   0.384   0.479  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.008  -0.271  -0.867  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.876   0.414  -1.554  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.615   0.376  -0.757  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.092  -0.986  -0.464  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.917  -1.793   0.268  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.757  -0.811   0.217  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.769  -0.179  -0.369  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.579   0.054   0.202  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.665  -0.256   1.644  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.135  -1.600   2.041  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.791  -1.451   3.297  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.966  -2.366   1.102  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.019  -1.962  -0.313  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.329  -2.143  -0.836  1.00  0.00           O  
HETATM   17  C14 UNL     1      -1.609  -0.594  -0.681  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.765   0.347  -1.036  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.533   0.862   0.114  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.637   1.771  -0.363  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.645   1.122  -1.259  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.711   2.069  -1.676  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.472   3.178  -2.185  1.00  0.00           O  
HETATM   24  O5  UNL     1      -8.039   1.672  -1.468  1.00  0.00           O  
HETATM   25  H1  UNL     1       7.248   1.890  -0.694  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.176   2.211   1.093  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.668   2.388   0.072  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.117  -0.137   1.009  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.408   0.329   1.165  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.797  -1.340  -0.729  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.950  -0.189  -1.503  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.171   1.466  -1.814  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.696  -0.143  -2.533  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.753   0.949   0.211  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.837   0.994  -1.299  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.930  -1.525  -1.449  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.375  -2.467   0.760  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.639  -1.230   1.203  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.945   0.220  -1.376  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.778   1.176   0.083  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.346   0.007   2.091  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.313   0.538   2.132  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.228  -2.200   2.327  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.107  -0.550   3.440  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.031  -2.333   1.494  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.722  -3.468   1.203  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.436  -2.745  -0.901  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.945  -2.331  -0.107  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.100  -0.673  -1.698  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.296   1.205  -1.590  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.369  -0.217  -1.790  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.847   1.580   0.666  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.944   0.078   0.786  1.00  0.00           H  
HETATM   54  H30 UNL     1      -5.216   2.107   0.546  1.00  0.00           H  
HETATM   55  H31 UNL     1      -4.216   2.702  -0.796  1.00  0.00           H  
HETATM   56  H32 UNL     1      -5.123   0.721  -2.160  1.00  0.00           H  
HETATM   57  H33 UNL     1      -6.090   0.254  -0.734  1.00  0.00           H  
HETATM   58  H34 UNL     1      -8.309   1.076  -0.693  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   17   40
CONECT   11   12   41   42
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   52   53
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23   23   24
CONECT   24   58
END

HMDB0245413
     RDKit          3D
2,3-Dinor-TXB1
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.6095    1.8210    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.3835    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -0.2707   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    0.4140   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    0.3762   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.9862   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -1.7932    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -0.8106    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -0.1791   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.0541    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.2557    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -1.5999    2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.4513    3.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -2.3664    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -1.9618   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -2.1427   -0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -0.5938   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    0.3469   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    0.8622    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    1.7706   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    1.1223   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7106    2.0691   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4718    3.1777   -2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0394    1.6717   -1.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    1.8903   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755    2.2109    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    2.3875    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169   -0.1372    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    0.3293    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -1.3403   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.1892   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    1.4665   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962   -0.1433   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    0.9488    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.9944   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -1.5251   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -2.4666    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -1.2298    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    0.2197   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    1.1762    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.0066    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    0.5382    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -2.2004    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -0.5500    3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -2.3334    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -3.4681    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -2.7448   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -2.3310   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.6729   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    1.2052   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -0.2174   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.5799    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    0.0778    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157    2.1072    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163    2.7018   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    0.7209   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903    0.2543   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092    1.0759   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  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  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₄O₅

Average Molecular Weight

342.476

Monoisotopic Molecular Weight

342.240624195

IUPAC Name

5-[2,4-dihydroxy-6-(3-hydroxyoct-1-en-1-yl)cyclohexyl]pentanoic acid

Traditional Name

5-[2,4-dihydroxy-6-(3-hydroxyoct-1-en-1-yl)cyclohexyl]pentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1CC(O)CC(O)C1CCCCC(O)=O

InChI Identifier

InChI=1S/C19H34O5/c1-2-3-4-7-15(20)11-10-14-12-16(21)13-18(22)17(14)8-5-6-9-19(23)24/h10-11,14-18,20-22H,2-9,12-13H2,1H3,(H,23,24)

InChI Key

URVGHNOQCRQJTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Carbocyclic fatty acids

Alternative Parents

Substituents

Carbocyclic fatty acid
Fatty alcohol
Medium-chain hydroxy acid
Medium-chain fatty acid
Cyclohexanol
Hydroxy fatty acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.38	ALOGPS
logP	2.45	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	94.83 m³·mol⁻¹	ChemAxon
Polarizability	40.09 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.037	30932474
DeepCCS	[M-H]-	185.679	30932474
DeepCCS	[M-2H]-	218.564	30932474
DeepCCS	[M+Na]+	194.13	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dinor-TXB1	CCCCCC(O)C=CC1CC(O)CC(O)C1CCCCC(O)=O	4179.1	Standard polar	33892256
2,3-Dinor-TXB1	CCCCCC(O)C=CC1CC(O)CC(O)C1CCCCC(O)=O	2462.4	Standard non polar	33892256
2,3-Dinor-TXB1	CCCCCC(O)C=CC1CC(O)CC(O)C1CCCCC(O)=O	2796.1	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 - 2,3-Dinor-Thromboxane B1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-007o-6292000000-6d356ae0e648ac34cf1e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dinor-Thromboxane B1 GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - 2,3-Dinor-Thromboxane B1 10V, Positive-QTOF	splash10-056r-0029000000-b8402e6d5175f417768e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dinor-Thromboxane B1 20V, Positive-QTOF	splash10-0a4i-9578000000-c0961133748489db8ebe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dinor-Thromboxane B1 40V, Positive-QTOF	splash10-0a4i-9410000000-25533ed83164448fb847	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dinor-Thromboxane B1 10V, Negative-QTOF	splash10-0006-0009000000-1e44f7091937ce99741d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dinor-Thromboxane B1 20V, Negative-QTOF	splash10-0006-0019000000-bd3bc4390aab54098c23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dinor-Thromboxane B1 40V, Negative-QTOF	splash10-0ffx-3190000000-f0c9640e878857ac34e8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26458461

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394492

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,3-Dinor-Thromboxane B1 (HMDB0245413)

MOL for HMDB0245413 (2,3-Dinor-Thromboxane B1)

3D MOL for HMDB0245413 (2,3-Dinor-Thromboxane B1)

3D SDF for HMDB0245413 (2,3-Dinor-Thromboxane B1)

3D-SDF for HMDB0245413 (2,3-Dinor-Thromboxane B1)

PDB for HMDB0245413 (2,3-Dinor-Thromboxane B1)

3D PDB for HMDB0245413 (2,3-Dinor-Thromboxane B1)

SMILES for HMDB0245413 (2,3-Dinor-Thromboxane B1)

INCHI for HMDB0245413 (2,3-Dinor-Thromboxane B1)

Structure for HMDB0245413 (2,3-Dinor-Thromboxane B1)

3D Structure for HMDB0245413 (2,3-Dinor-Thromboxane B1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra