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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:04:50 UTC

Update Date

2021-09-26 23:15:25 UTC

HMDB ID

HMDB0258476

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

Description

(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on (Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-7-[(1r,3s,4s,5r)-3-[(e,3r)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid 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

  Mrv1652309112122052D          

 25 26  0  0  0  0            999 V2000
   -5.7158   -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
   -4.2868   -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
   -2.8579   -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
   -1.4289   -0.0000    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
    0.7145   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    0.5294    0.0000 S   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
  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
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  0  0  0  0
 11 24  1  0  0  0  0
  6 25  1  0  0  0  0
M  END

HMDB0258480
     RDKit          3D
9,11-Epithio-11,12-methano-TXA2
 59 60  0  0  0  0  0  0  0  0999 V2000
   -7.6074    2.6407   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3099    1.1507   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7902    1.0264   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -0.4103   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -0.5644   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    0.2067    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -0.2406    1.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.0280    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -0.8884    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -1.2973    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -2.8195    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -2.9727   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -2.3568   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -0.9856   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -1.7598   -1.2934 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.5937    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    0.8442    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    1.5280    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.9826   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.7986   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    1.3044   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -0.1383   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550   -0.5183   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861   -1.7087   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887    0.4206    0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620    3.1167   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6646    2.8064   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9004    3.0111   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    0.7831    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6904    0.5841   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278    1.6531    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.4587   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -0.7604    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -1.0500   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -1.6567   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -0.2495   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    1.2755    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    0.4570    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    0.6986   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.4889    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -1.2690    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -3.2952    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -3.2652    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -4.0230   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -2.6096   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -2.4163   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -0.2186   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -1.0776    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    1.0270    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    1.4415    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    2.6218    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.0777   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    1.5918   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.8671   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119    1.9421   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.4035    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.8198   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988   -0.2752   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    1.1373    0.1204 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
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
 15 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
M  END

  Mrv1652309112122052D          

 25 26  0  0  0  0            999 V2000
   -5.7158   -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
   -4.2868   -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
   -2.8579   -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
   -1.4289   -0.0000    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
    0.7145   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    0.5294    0.0000 S   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
  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
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  0  0  0  0
 11 24  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258476

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C=CC1CC2CC(S2)C1CC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O3S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)

> <INCHI_KEY>
OVGWMUWIRHGGJP-UHFFFAOYSA-N

> <FORMULA>
C21H34O3S

> <MOLECULAR_WEIGHT>
366.56

> <EXACT_MASS>
366.222866129

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.60201702571976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[3-(3-hydroxyoct-1-en-1-yl)-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.823291134

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.680633891860385

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.432820958498608

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6262911147295873

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.71459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[3-(3-hydroxyoct-1-en-1-yl)-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258480
     RDKit          3D
9,11-Epithio-11,12-methano-TXA2
 59 60  0  0  0  0  0  0  0  0999 V2000
   -7.6074    2.6407   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3099    1.1507   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7902    1.0264   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -0.4103   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -0.5644   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    0.2067    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -0.2406    1.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.0280    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -0.8884    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -1.2973    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -2.8195    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -2.9727   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -2.3568   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -0.9856   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -1.7598   -1.2934 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.5937    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    0.8442    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    1.5280    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.9826   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.7986   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    1.3044   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -0.1383   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550   -0.5183   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861   -1.7087   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887    0.4206    0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620    3.1167   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6646    2.8064   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9004    3.0111   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    0.7831    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6904    0.5841   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278    1.6531    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.4587   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -0.7604    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -1.0500   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -1.6567   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -0.2495   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    1.2755    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    0.4570    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    0.6986   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.4889    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -1.2690    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -3.2952    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -3.2652    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -4.0230   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -2.6096   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -2.4163   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -0.2186   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -1.0776    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    1.0270    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    1.4415    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    2.6218    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.0777   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    1.5918   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.8671   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119    1.9421   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.4035    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.8198   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988   -0.2752   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    1.1373    0.1204 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
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
 15 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  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     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       1.712   0.988   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      -4.001  -2.310   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   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   13   11                                                       
CONECT   25    6                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0258480
HETATM    1  C1  UNL     1      -7.607   2.641  -1.023  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.310   1.151  -0.826  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.790   1.026  -0.801  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.368  -0.410  -0.610  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.876  -0.564  -0.586  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.225   0.207   0.517  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.724  -0.241   1.762  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.723   0.028   0.493  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.138  -0.888   1.203  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.241  -1.297   1.390  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.396  -2.820   1.065  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.749  -2.973  -0.384  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.034  -2.357  -0.812  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.346  -0.986  -0.784  1.00  0.00           C  
HETATM   15  S1  UNL     1      -0.218  -1.760  -1.293  1.00  0.00           S  
HETATM   16  C14 UNL     1       1.356  -0.594   0.697  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.533   0.844   0.958  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.676   1.528   0.354  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.630   0.983  -0.340  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.760   1.799  -0.919  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.066   1.304  -0.349  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.355  -0.138  -0.656  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.655  -0.518  -0.061  1.00  0.00           C  
HETATM   24  O2  UNL     1       8.086  -1.709  -0.204  1.00  0.00           O  
HETATM   25  O3  UNL     1       8.389   0.421   0.645  1.00  0.00           O  
HETATM   26  H1  UNL     1      -7.362   3.117  -0.037  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.665   2.806  -1.295  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.900   3.011  -1.800  1.00  0.00           H  
HETATM   29  H4  UNL     1      -7.689   0.783   0.142  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.690   0.584  -1.699  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.428   1.653   0.038  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.411   1.459  -1.737  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.756  -0.760   0.377  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.786  -1.050  -1.409  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.648  -1.657  -0.471  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.404  -0.249  -1.548  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.470   1.276   0.414  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.589   0.457   2.457  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.221   0.699  -0.152  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.925  -1.489   1.805  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.460  -1.269   2.498  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.118  -3.295   1.743  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.596  -3.265   1.239  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.604  -4.023  -0.703  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.319  -2.610  -1.828  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.864  -2.416  -0.054  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.710  -0.219  -1.434  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.325  -1.078   1.076  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.560   1.027   2.107  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.613   1.441   0.696  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.720   2.622   0.512  1.00  0.00           H  
HETATM   52  H27 UNL     1       3.712  -0.078  -0.529  1.00  0.00           H  
HETATM   53  H28 UNL     1       4.788   1.592  -2.010  1.00  0.00           H  
HETATM   54  H29 UNL     1       4.629   2.867  -0.767  1.00  0.00           H  
HETATM   55  H30 UNL     1       6.912   1.942  -0.681  1.00  0.00           H  
HETATM   56  H31 UNL     1       6.054   1.403   0.774  1.00  0.00           H  
HETATM   57  H32 UNL     1       5.567  -0.820  -0.277  1.00  0.00           H  
HETATM   58  H33 UNL     1       6.399  -0.275  -1.756  1.00  0.00           H  
HETATM   59  H34 UNL     1       8.898   1.137   0.120  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    8   37
CONECT    7   38
CONECT    8    9    9   39
CONECT    9   10   40
CONECT   10   11   16   41
CONECT   11   12   42   43
CONECT   12   13   15   44
CONECT   13   14   45   46
CONECT   14   15   16   47
CONECT   16   17   48
CONECT   17   18   49   50
CONECT   18   19   19   51
CONECT   19   20   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23   57   58
CONECT   23   24   24   25
CONECT   25   59
END

HMDB0258480
     RDKit          3D
9,11-Epithio-11,12-methano-TXA2
 59 60  0  0  0  0  0  0  0  0999 V2000
   -7.6074    2.6407   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3099    1.1507   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7902    1.0264   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -0.4103   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -0.5644   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    0.2067    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -0.2406    1.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.0280    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -0.8884    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -1.2973    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -2.8195    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -2.9727   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -2.3568   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -0.9856   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -1.7598   -1.2934 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.5937    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    0.8442    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    1.5280    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.9826   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.7986   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    1.3044   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -0.1383   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550   -0.5183   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861   -1.7087   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887    0.4206    0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620    3.1167   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6646    2.8064   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9004    3.0111   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    0.7831    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6904    0.5841   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278    1.6531    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.4587   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -0.7604    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -1.0500   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -1.6567   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -0.2495   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    1.2755    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    0.4570    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    0.6986   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.4889    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -1.2690    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -3.2952    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -3.2652    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -4.0230   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -2.6096   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -2.4163   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -0.2186   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -1.0776    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    1.0270    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    1.4415    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    2.6218    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.0777   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    1.5918   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.8671   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119    1.9421   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.4035    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.8198   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988   -0.2752   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    1.1373    0.1204 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
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
 15 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-7-[(1R,3S,4S,5R)-3-[(e,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate	Generator
7-[3-(3-Hydroxyoct-1-en-1-yl)-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoate	HMDB

Chemical Formula

C₂₁H₃₄O₃S

Average Molecular Weight

366.56

Monoisotopic Molecular Weight

366.222866129

IUPAC Name

7-[3-(3-hydroxyoct-1-en-1-yl)-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid

Traditional Name

7-[3-(3-hydroxyoct-1-en-1-yl)-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1CC2CC(S2)C1CC=CCCCC(O)=O

InChI Identifier

InChI=1S/C21H34O3S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)

InChI Key

OVGWMUWIRHGGJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Thiane
Unsaturated fatty acid
Secondary alcohol
Thietane
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Thioether
Dialkylthioether
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.53	ALOGPS
logP	4.82	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.43	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	107.71 m³·mol⁻¹	ChemAxon
Polarizability	43.6 Å³	ChemAxon
Number of Rings	2	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]+	193.241	30932474
DeepCCS	[M-H]-	190.883	30932474
DeepCCS	[M-2H]-	223.769	30932474
DeepCCS	[M+Na]+	199.334	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.6	32859911
AllCCS	[M+NH4]+	198.2	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	197.8	32859911
AllCCS	[M+Na-2H]-	199.3	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O)O[Si](C)(C)C	3100.7	Semi standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O)O[Si](C)(C)C	2759.8	Standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O)O[Si](C)(C)C	3677.0	Standard polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TMS,isomer #2	CCCCCC(O)C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C	2980.8	Semi standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TMS,isomer #2	CCCCCC(O)C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C	2799.5	Standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TMS,isomer #2	CCCCCC(O)C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C	3747.0	Standard polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,2TMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2993.5	Semi standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,2TMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2881.2	Standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,2TMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3407.1	Standard polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TBDMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3339.8	Semi standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TBDMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2967.9	Standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TBDMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3737.3	Standard polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TBDMS,isomer #2	CCCCCC(O)C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3249.4	Semi standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TBDMS,isomer #2	CCCCCC(O)C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3010.8	Standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,1TBDMS,isomer #2	CCCCCC(O)C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3797.5	Standard polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,2TBDMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3492.6	Semi standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,2TBDMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3287.7	Standard non polar	33892256
(Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid,2TBDMS,isomer #1	CCCCCC(C=CC1CC2CC(S2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3476.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-5092000000-bc17f94c816f80bb9eac	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

24995670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71325228

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 (Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid (HMDB0258476)

MOL for HMDB0258476 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

3D MOL for HMDB0258476 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

3D SDF for HMDB0258476 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

3D-SDF for HMDB0258476 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

PDB for HMDB0258476 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

3D PDB for HMDB0258476 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

SMILES for HMDB0258476 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

INCHI for HMDB0258476 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

Structure for HMDB0258476 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

3D Structure for HMDB0258476 ((Z)-7-[(1R,3S,4S,5R)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra