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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:30:36 UTC

Update Date

2021-09-26 22:52:01 UTC

HMDB ID

HMDB0244346

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-Dehydro-2,3-dinor-txb2

Description

5-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]pent-3-enoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on 5-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]pent-3-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 11-dehydro-2,3-dinor-txb2 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11-Dehydro-2,3-dinor-txb2 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

HMDB0244346
     RDKit          3D
11-Dehydro-2,3-dinor-txb2
 52 52  0  0  0  0  0  0  0  0999 V2000
   -7.2806    1.2676    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    0.9198    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -0.5572   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -1.0889   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.9260    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    0.3863    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    1.0595   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.1032    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -0.3734    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -0.6485    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -1.9028    1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.9693    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -4.1143    0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -2.7976    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.3588    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -0.6623    1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -0.7134   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    0.6431   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    1.5727   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    2.1139   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    1.9055   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    1.3368   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.0968   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    2.1300   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9953    0.9973   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    2.3439    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4422    0.7165    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    1.2437    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.4908   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -1.1197    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4308   -0.8276   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.6713   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -2.1911   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -1.4735    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -1.5476   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    1.0118    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    2.0418   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    0.2792    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -0.5704   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.1139    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -3.0054    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -3.4512   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -1.3013   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -1.1616    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.3360   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.1186   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    0.4583   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.8618    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    2.8093    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    1.2716   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820    2.9011   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    2.5744    0.4065 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  2  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  3
 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
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
M  END

  Mrv1533004171522052D          

 24 24  0  0  0  0            999 V2000
   -2.1434   -4.5375    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
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    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   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    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
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244346

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)

> <INCHI_KEY>
PJAAKFHMQLYVGV-UHFFFAOYSA-N

> <FORMULA>
C18H28O6

> <MOLECULAR_WEIGHT>
340.416

> <EXACT_MASS>
340.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.197801527208554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]pent-3-enoic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.0356338413333326

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.407726792086123

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.15827197017564

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846966579077728

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
91.0103

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]pent-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244346
     RDKit          3D
11-Dehydro-2,3-dinor-txb2
 52 52  0  0  0  0  0  0  0  0999 V2000
   -7.2806    1.2676    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    0.9198    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -0.5572   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -1.0889   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.9260    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    0.3863    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    1.0595   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.1032    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -0.3734    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -0.6485    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -1.9028    1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.9693    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -4.1143    0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -2.7976    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.3588    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -0.6623    1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -0.7134   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    0.6431   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    1.5727   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    2.1139   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    1.9055   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    1.3368   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.0968   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    2.1300   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9953    0.9973   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    2.3439    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4422    0.7165    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    1.2437    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.4908   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -1.1197    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4308   -0.8276   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.6713   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -2.1911   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -1.4735    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -1.5476   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    1.0118    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    2.0418   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    0.2792    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -0.5704   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.1139    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -3.0054    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -3.4512   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -1.3013   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -1.1616    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.3360   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.1186   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    0.4583   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.8618    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    2.8093    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    1.2716   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820    2.9011   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    2.5744    0.4065 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  2  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  3
 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
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -8.470   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      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336 -16.170   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0244346
HETATM    1  C1  UNL     1      -7.281   1.268   0.461  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.830   0.920   0.041  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.683  -0.557  -0.127  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.392  -1.089  -0.556  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.164  -0.926   0.201  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.586   0.386   0.502  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.312   1.060  -0.717  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.174   0.103   1.031  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.262  -0.373   0.202  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.104  -0.648   0.710  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.059  -1.903   1.362  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.739  -2.969   0.810  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.214  -4.114   0.604  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.158  -2.798   0.428  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.392  -1.359   0.005  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.975  -0.662   1.069  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.097  -0.713  -0.426  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.409   0.643  -1.014  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.987   1.573  -0.042  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.172   2.114  -0.203  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.094   1.905  -1.323  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.384   1.337  -0.793  1.00  0.00           C  
HETATM   23  O5  UNL     1       6.450   0.097  -0.609  1.00  0.00           O  
HETATM   24  O6  UNL     1       7.473   2.130  -0.509  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.995   0.997  -0.315  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.248   2.344   0.705  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.442   0.716   1.419  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.247   1.244   0.927  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.653   1.491  -0.867  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.111  -1.120   0.752  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.431  -0.828  -0.944  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.212  -0.671  -1.611  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.568  -2.191  -0.813  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.305  -1.473   1.194  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.334  -1.548  -0.269  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.020   1.012   1.264  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.408   2.042  -0.526  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.901   0.279   2.054  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.491  -0.570  -0.851  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.472   0.114   1.418  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.796  -3.005   1.299  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.448  -3.451  -0.430  1.00  0.00           H  
HETATM   43  H19 UNL     1       4.094  -1.301  -0.847  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.774  -1.162   1.891  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.666  -1.336  -1.233  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.437   1.119  -1.359  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.029   0.458  -1.899  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.448   1.862   0.875  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.547   2.809   0.574  1.00  0.00           H  
HETATM   50  H26 UNL     1       4.765   1.272  -2.138  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.382   2.901  -1.783  1.00  0.00           H  
HETATM   52  H28 UNL     1       7.488   2.574   0.407  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
CONECT   12   13   13   14
CONECT   14   15   41   42
CONECT   15   16   17   43
CONECT   16   44
CONECT   17   18   45
CONECT   18   19   46   47
CONECT   19   20   20   48
CONECT   20   21   49
CONECT   21   22   50   51
CONECT   22   23   23   24
CONECT   24   52
END

HMDB0244346
     RDKit          3D
11-Dehydro-2,3-dinor-txb2
 52 52  0  0  0  0  0  0  0  0999 V2000
   -7.2806    1.2676    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    0.9198    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -0.5572   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -1.0889   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.9260    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    0.3863    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    1.0595   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.1032    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -0.3734    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -0.6485    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -1.9028    1.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.9693    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -4.1143    0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -2.7976    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.3588    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -0.6623    1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -0.7134   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    0.6431   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    1.5727   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    2.1139   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    1.9055   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    1.3368   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.0968   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    2.1300   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9953    0.9973   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    2.3439    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4422    0.7165    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    1.2437    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    1.4908   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -1.1197    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4308   -0.8276   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.6713   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -2.1911   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -1.4735    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -1.5476   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    1.0118    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    2.0418   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    0.2792    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -0.5704   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.1139    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -3.0054    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -3.4512   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -1.3013   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -1.1616    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -1.3360   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.1186   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    0.4583   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.8618    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    2.8093    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    1.2716   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820    2.9011   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882    2.5744    0.4065 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  2  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  3
 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
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-[4-Hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]pent-3-enoate	Generator

Chemical Formula

C₁₈H₂₈O₆

Average Molecular Weight

340.416

Monoisotopic Molecular Weight

340.188588622

IUPAC Name

5-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]pent-3-enoic acid

Traditional Name

5-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]pent-3-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCC(O)=O

InChI Identifier

InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)

InChI Key

PJAAKFHMQLYVGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Delta valerolactone
Heterocyclic fatty acid
Hydroxy fatty acid
Delta_valerolactone
Unsaturated fatty acid
Oxane
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.19	ALOGPS
logP	2.04	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	91.01 m³·mol⁻¹	ChemAxon
Polarizability	37.2 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]+	187.932	30932474
DeepCCS	[M-H]-	185.574	30932474
DeepCCS	[M-2H]-	218.46	30932474
DeepCCS	[M+Na]+	194.025	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Dehydro-2,3-dinor-txb2	CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCC(O)=O	4406.4	Standard polar	33892256
11-Dehydro-2,3-dinor-txb2	CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCC(O)=O	2603.4	Standard non polar	33892256
11-Dehydro-2,3-dinor-txb2	CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCC(O)=O	2805.6	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 - 11-Dehydro-2,3-dinor-txb2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9672000000-513d7fedc46e0cf6dd49	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Dehydro-2,3-dinor-txb2 GC-MS (TBDMS_3_1) - 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 - 11-Dehydro-2,3-dinor-txb2 10V, Positive-QTOF	splash10-05fr-0029000000-267bdb8e989d9c768669	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydro-2,3-dinor-txb2 20V, Positive-QTOF	splash10-0ab9-9315000000-cd6e035d7d544939a6e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydro-2,3-dinor-txb2 40V, Positive-QTOF	splash10-0pvl-9410000000-a5199d2ed1cb501788c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydro-2,3-dinor-txb2 10V, Negative-QTOF	splash10-000i-0009000000-891ed2892a74d4e6a115	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydro-2,3-dinor-txb2 20V, Negative-QTOF	splash10-0079-3069000000-e3f815cb8434a015cbb7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Dehydro-2,3-dinor-txb2 40V, Negative-QTOF	splash10-000l-5940000000-9414bff2ae065cbdfac3	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

26458254

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394243

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 11-Dehydro-2,3-dinor-txb2 (HMDB0244346)

MOL for HMDB0244346 (11-Dehydro-2,3-dinor-txb2)

3D MOL for HMDB0244346 (11-Dehydro-2,3-dinor-txb2)

3D SDF for HMDB0244346 (11-Dehydro-2,3-dinor-txb2)

3D-SDF for HMDB0244346 (11-Dehydro-2,3-dinor-txb2)

PDB for HMDB0244346 (11-Dehydro-2,3-dinor-txb2)

3D PDB for HMDB0244346 (11-Dehydro-2,3-dinor-txb2)

SMILES for HMDB0244346 (11-Dehydro-2,3-dinor-txb2)

INCHI for HMDB0244346 (11-Dehydro-2,3-dinor-txb2)

Structure for HMDB0244346 (11-Dehydro-2,3-dinor-txb2)

3D Structure for HMDB0244346 (11-Dehydro-2,3-dinor-txb2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra