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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:33:31 UTC

Update Date

2021-09-26 22:52:06 UTC

HMDB ID

HMDB0244396

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

Description

7-{3-benzenesulfonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on 7-{3-benzenesulfonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-[(3s,4s)-3-(benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]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 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]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


  Mrv1652309102123332D          

 26 28  0  0  0  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044    5.5411    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
   -4.2868    4.9500    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
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    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
   -2.8579    4.9500    0.0000 C   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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  6 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0251581
     RDKit          3D
Domitroban
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.0459    3.2518    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    2.8926    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    3.4641   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    1.8684   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    1.3578   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    0.3320   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.2412   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.1280    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517   -0.3356    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -1.3565   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -2.7140   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -3.3450    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -3.3299    1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -2.9555    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -3.5340   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -1.5308    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.5683    1.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.4858    1.6197 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4042    1.4635    2.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -0.1549    1.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    1.4376    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.9768   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    1.7242   -2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    2.9390   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    3.3919   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    2.6470    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    4.4799   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    1.0469   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    2.3856   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    0.9301    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    2.2073   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -0.4731   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    0.8234   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -0.9740   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    0.9059    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -0.6207    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    0.5858    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -0.9738   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.9270   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -2.8367    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -4.3756    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -4.3742    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -2.6490    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -3.4532    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -4.6000   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -3.2088   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -1.4445   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -0.9590    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    0.0413   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    1.3612   -3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    3.4916   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    4.3358   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    2.9802    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 10  1  0
 26 21  1  0
 15 11  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END


  Mrv1652309102123332D          

 26 28  0  0  0  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044    5.5411    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
   -4.2868    4.9500    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
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    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
   -2.8579    4.9500    0.0000 C   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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  6 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244396

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCC=CCC1C2CCC(C2)C1NS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)

> <INCHI_KEY>
PWTCIBWRMQFJBC-UHFFFAOYSA-N

> <FORMULA>
C20H27NO4S

> <MOLECULAR_WEIGHT>
377.5

> <EXACT_MASS>
377.166079527

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.037891794781515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{3-benzenesulfonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
3.6961419326666665

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.173184935736515

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.400922940014742

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
101.60340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{3-benzenesulfonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251581
     RDKit          3D
Domitroban
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.0459    3.2518    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    2.8926    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    3.4641   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    1.8684   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    1.3578   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    0.3320   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.2412   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.1280    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517   -0.3356    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -1.3565   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -2.7140   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -3.3450    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -3.3299    1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -2.9555    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -3.5340   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -1.5308    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.5683    1.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.4858    1.6197 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4042    1.4635    2.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -0.1549    1.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    1.4376    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.9768   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    1.7242   -2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    2.9390   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    3.3919   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    2.6470    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    4.4799   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    1.0469   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    2.3856   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    0.9301    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    2.2073   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -0.4731   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    0.8234   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -0.9740   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    0.9059    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -0.6207    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    0.5858    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -0.9738   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.9270   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -2.8367    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -4.3756    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -4.3742    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -2.6490    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -3.4532    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -4.6000   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -3.2088   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -1.4445   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -0.9590    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    0.0413   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    1.3612   -3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    3.4916   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    4.3358   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    2.9802    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 10  1  0
 26 21  1  0
 15 11  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.528  10.343   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -9.336   6.930   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0     -10.669   6.160   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      -9.899   4.826   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0     -11.439   7.494   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.670   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    6   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0244396
HETATM    1  O1  UNL     1      -6.214   3.878   1.145  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.520   2.710   0.834  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.688   2.478   0.147  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.628   1.597   1.207  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.418   1.539   0.278  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.560   0.366   0.736  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.355   0.199  -0.081  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.133   0.257   0.381  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.072   0.075  -0.523  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.789  -1.108   0.026  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.049  -2.364   0.015  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.405  -2.773  -1.411  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.900  -3.231  -2.029  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.894  -3.002  -0.946  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.047  -3.393   0.283  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.052  -1.518  -0.649  1.00  0.00           C  
HETATM   17  N1  UNL     1       2.348  -0.719  -1.781  1.00  0.00           N  
HETATM   18  S1  UNL     1       3.869   0.088  -1.670  1.00  0.00           S  
HETATM   19  O3  UNL     1       5.002  -0.917  -1.625  1.00  0.00           O  
HETATM   20  O4  UNL     1       4.085   0.896  -2.926  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.951   1.190  -0.326  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.417   0.748   0.890  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.497   1.597   1.992  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.102   2.909   1.865  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.637   3.342   0.646  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.557   2.501  -0.449  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.796   1.603  -0.345  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.155   0.623   1.163  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.217   1.797   2.229  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.781   1.337  -0.756  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.851   2.478   0.311  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.352   0.529   1.798  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.166  -0.563   0.658  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.485   0.013  -1.157  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.965   0.438   1.434  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.695   0.974  -0.372  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.295  -0.023  -1.565  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.975  -0.891   1.108  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.868  -2.390   0.706  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.815  -1.935  -1.969  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.097  -3.634  -1.359  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.126  -2.701  -2.972  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.874  -4.343  -2.221  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.818  -3.548  -1.004  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.587  -3.139   1.205  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.694  -4.422   0.216  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.892  -1.443   0.116  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.639   0.016  -1.899  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.747  -0.266   1.068  1.00  0.00           H  
HETATM   50  H24 UNL     1       4.867   1.232   2.944  1.00  0.00           H  
HETATM   51  H25 UNL     1       4.160   3.588   2.726  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.336   4.395   0.601  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.180   2.926  -1.367  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8    8   34
CONECT    8    9   35
CONECT    9   10   36   37
CONECT   10   11   16   38
CONECT   11   12   15   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   16   44
CONECT   15   45   46
CONECT   16   17   47
CONECT   17   18   48
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   22   22   26
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   53
END

HMDB0251581
     RDKit          3D
Domitroban
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.0459    3.2518    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    2.8926    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    3.4641   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    1.8684   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    1.3578   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    0.3320   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.2412   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.1280    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517   -0.3356    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -1.3565   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -2.7140   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -3.3450    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -3.3299    1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -2.9555    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -3.5340   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -1.5308    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.5683    1.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.4858    1.6197 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.4042    1.4635    2.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -0.1549    1.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    1.4376    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    0.9768   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    1.7242   -2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    2.9390   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    3.3919   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    2.6470    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    4.4799   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    1.0469   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    2.3856   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    0.9301    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    2.2073   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -0.4731   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    0.8234   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -0.9740   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    0.9059    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -0.6207    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    0.5858    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -0.9738   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.9270   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -2.8367    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -4.3756    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -4.3742    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -2.6490    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -3.4532    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -4.6000   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -3.2088   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -1.4445   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -0.9590    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    0.0413   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081    1.3612   -3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    3.4916   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    4.3358   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    2.9802    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 10  1  0
 26 21  1  0
 15 11  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-{3-benzenesulfonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoate	Generator
7-{3-benzenesulphonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoate	Generator
7-{3-benzenesulphonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid	Generator
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate	Generator
7-[(3S,4S)-3-(Benzenesulphonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate	Generator
7-[(3S,4S)-3-(Benzenesulphonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid	Generator

Chemical Formula

C₂₀H₂₇NO₄S

Average Molecular Weight

377.5

Monoisotopic Molecular Weight

377.166079527

IUPAC Name

7-{3-benzenesulfonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid

Traditional Name

7-{3-benzenesulfonamidobicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCC=CCC1C2CCC(C2)C1NS(=O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)

InChI Key

PWTCIBWRMQFJBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzenesulfonamide
Bicyclic monoterpenoid
Benzenesulfonyl group
Medium-chain fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Organosulfonic acid amide
Unsaturated fatty acid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.85	ALOGPS
logP	3.7	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.6 m³·mol⁻¹	ChemAxon
Polarizability	41.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.053	30932474
DeepCCS	[M-H]-	180.503	30932474
DeepCCS	[M-2H]-	214.581	30932474
DeepCCS	[M+Na]+	190.872	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1NS(=O)(=O)C1=CC=CC=C1	3134.8	Semi standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1NS(=O)(=O)C1=CC=CC=C1	3028.9	Standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1NS(=O)(=O)C1=CC=CC=C1	3912.3	Standard polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TMS,isomer #2	C[Si](C)(C)N(C1C2CCC(C2)C1CC=CCCCC(=O)O)S(=O)(=O)C1=CC=CC=C1	3192.2	Semi standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TMS,isomer #2	C[Si](C)(C)N(C1C2CCC(C2)C1CC=CCCCC(=O)O)S(=O)(=O)C1=CC=CC=C1	2944.6	Standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TMS,isomer #2	C[Si](C)(C)N(C1C2CCC(C2)C1CC=CCCCC(=O)O)S(=O)(=O)C1=CC=CC=C1	4019.6	Standard polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3082.7	Semi standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3118.2	Standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3822.3	Standard polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1NS(=O)(=O)C1=CC=CC=C1	3405.6	Semi standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1NS(=O)(=O)C1=CC=CC=C1	3295.4	Standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1NS(=O)(=O)C1=CC=CC=C1	3978.5	Standard polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1C2CCC(C2)C1CC=CCCCC(=O)O)S(=O)(=O)C1=CC=CC=C1	3420.5	Semi standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1C2CCC(C2)C1CC=CCCCC(=O)O)S(=O)(=O)C1=CC=CC=C1	3174.2	Standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1C2CCC(C2)C1CC=CCCCC(=O)O)S(=O)(=O)C1=CC=CC=C1	4071.3	Standard polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	3585.5	Semi standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	3606.8	Standard non polar	33892256
7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(C2)C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	3871.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-8498000000-7288ce6f73ab6aba764e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]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 - 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid 10V, Positive-QTOF	splash10-004i-0009000000-0495fa02bdaa957e1e92	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid 20V, Positive-QTOF	splash10-009t-6921000000-868cbf7d23e157d4b9a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid 40V, Positive-QTOF	splash10-004j-6900000000-8e419a297b9fa19705b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid 10V, Negative-QTOF	splash10-004i-0009000000-50d8aa7f9024617002f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid 20V, Negative-QTOF	splash10-004i-2009000000-97a7cfeb67cd7a1fcc1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid 40V, Negative-QTOF	splash10-0pdl-0964000000-70851170cdab3ecf6489	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

24995674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

198735

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 7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (HMDB0244396)

MOL for HMDB0244396 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D MOL for HMDB0244396 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D SDF for HMDB0244396 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D-SDF for HMDB0244396 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

PDB for HMDB0244396 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D PDB for HMDB0244396 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

SMILES for HMDB0244396 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

INCHI for HMDB0244396 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

Structure for HMDB0244396 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

3D Structure for HMDB0244396 (7-[(3S,4S)-3-(Benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra