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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:33:13 UTC

Update Date

2022-11-23 22:29:19 UTC

HMDB ID

HMDB0258253

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Serofendic Acid

Description

14-hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Based on a literature review very few articles have been published on 14-hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Serofendic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Serofendic 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


  Mrv1652309112121332D          

 26 29  0  0  0  0            999 V2000
    4.0713    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -0.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    0.1198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203   -1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -1.7365    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
  2  7  1  0  0  0  0
  7  8  1  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
  2 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
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0258254
     RDKit          3D
serofendic acid A
 60 63  0  0  0  0  0  0  0  0999 V2000
    5.5318    1.8019   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    0.1959   -0.9532 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.3917   -0.7502   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -0.4596   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -0.6790   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    0.4560    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.1186    1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -1.2184    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -1.1292    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -2.1641   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -1.6282    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -0.3914   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.0504   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -1.0968    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -0.1172   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.8621   -2.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -1.3165   -2.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    1.2958    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    1.8192    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    1.2300    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    0.7144   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    1.8488   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    0.2479   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    1.1874   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -1.5352   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -1.0907   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.7081    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4555    2.4061   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    2.3870   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -1.4861   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    0.1546   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -1.3984    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    1.1917    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    0.6955    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -0.4825    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -1.3734    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -2.1726    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -2.3505   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -3.0795    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -2.4181    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -1.4589    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -0.6860   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.9942    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -0.6121    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -1.2765    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -2.0993   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    1.2404    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    2.0326   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    1.7355    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    2.9385    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    0.4586    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.0416    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    2.1398   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    2.7762   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.5362   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    0.1539   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    1.6961   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    1.9944    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -2.5923   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -1.7206   -2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  9 25  1  0
 25 26  1  0
 25  5  1  0
 24  6  1  0
 23  9  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
M  END


  Mrv1652309112121332D          

 26 29  0  0  0  0            999 V2000
    4.0713    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -0.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    0.1198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203   -1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -1.7365    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
  2  7  1  0  0  0  0
  7  8  1  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
  2 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
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258253

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CC1C2CCC3(CCC4C(C)(CCCC4(C)C(O)=O)C3C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(17(21)22)12-26(3)25/h13-17,22H,4-12H2,1-3H3,(H,23,24)

> <INCHI_KEY>
RSTMEZAVUUMLEO-UHFFFAOYSA-N

> <FORMULA>
C21H34O4S

> <MOLECULAR_WEIGHT>
382.56

> <EXACT_MASS>
382.217780749

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.94227424447107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.8703979876666672

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.453257990380685

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.418793149406078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0379454767339915

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
103.29079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258254
     RDKit          3D
serofendic acid A
 60 63  0  0  0  0  0  0  0  0999 V2000
    5.5318    1.8019   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    0.1959   -0.9532 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.3917   -0.7502   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -0.4596   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -0.6790   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    0.4560    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.1186    1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -1.2184    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -1.1292    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -2.1641   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -1.6282    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -0.3914   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.0504   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -1.0968    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -0.1172   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.8621   -2.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -1.3165   -2.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    1.2958    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    1.8192    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    1.2300    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    0.7144   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    1.8488   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    0.2479   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    1.1874   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -1.5352   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -1.0907   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.7081    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4555    2.4061   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    2.3870   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -1.4861   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    0.1546   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -1.3984    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    1.1917    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    0.6955    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -0.4825    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -1.3734    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -2.1726    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -2.3505   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -3.0795    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -2.4181    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -1.4589    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -0.6860   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.9942    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -0.6121    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -1.2765    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -2.0993   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    1.2404    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    2.0326   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    1.7355    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    2.9385    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    0.4586    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.0416    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    2.1398   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    2.7762   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.5362   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    0.1539   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    1.6961   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    1.9944    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -2.5923   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -1.7206   -2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  9 25  1  0
 25 26  1  0
 25  5  1  0
 24  6  1  0
 23  9  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  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       7.600   1.936   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.238   0.534   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.137   1.785   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.670   1.632   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.303   0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.404  -1.023   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.872  -0.869   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.062  -2.230   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.537  -1.796   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.487  -0.507   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.621   0.684   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.645   1.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.063   2.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.586   0.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.177  -1.072   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.794   1.197   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.736  -0.046   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.879  -1.326   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.271   1.427   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       0.310   0.224   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0      -1.212   0.454   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.872  -1.210   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.623  -1.965   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.305  -2.559   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.586  -3.414   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.924  -3.241   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23   24                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   17                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17   19                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    6                                                            
CONECT   24    6   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0258254
HETATM    1  C1  UNL     1       5.532   1.802  -0.223  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.569   0.196  -0.953  1.00  0.00           S  
HETATM    3  O1  UNL     1       6.392  -0.750  -0.098  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.005  -0.460  -1.367  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.043  -0.679  -0.264  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.570   0.456   0.548  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.003  -0.119   1.870  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.057  -1.218   1.467  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.638  -1.129   0.039  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.426  -2.164  -0.231  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.725  -1.628   0.359  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.070  -0.391  -0.450  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.501  -0.050  -0.212  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.201  -1.097   0.670  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.205  -0.117  -1.517  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.792   0.862  -2.025  1.00  0.00           O  
HETATM   17  O3  UNL     1      -4.209  -1.316  -2.200  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.754   1.296   0.367  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.751   1.819   1.316  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.375   1.230   1.211  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.098   0.714  -0.147  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.405   1.849  -1.137  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.274   0.248  -0.434  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.372   1.187  -0.090  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.851  -1.535  -0.773  1.00  0.00           C  
HETATM   26  O4  UNL     1       1.670  -1.091  -2.104  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.523   1.708   0.882  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.455   2.406  -0.525  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.673   2.387  -0.589  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.206  -1.486  -1.854  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.514   0.155  -2.196  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.539  -1.398   0.481  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.332   1.192   0.767  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.515   0.695   2.439  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.886  -0.483   2.432  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.229  -1.373   2.187  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.664  -2.173   1.553  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.592  -2.351  -1.305  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.138  -3.079   0.325  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.481  -2.418   0.186  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.661  -1.459   1.429  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.870  -0.686  -1.524  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.471  -1.994   0.090  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.188  -0.612   0.929  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.680  -1.277   1.606  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.622  -2.099  -2.008  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.745   1.240   0.912  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.977   2.033  -0.462  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.115   1.735   2.384  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.695   2.939   1.157  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.298   0.459   2.011  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.667   2.042   1.548  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.480   2.140  -1.717  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.704   2.776  -0.617  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.129   1.536  -1.907  1.00  0.00           H  
HETATM   56  H30 UNL     1       0.302   0.154  -1.571  1.00  0.00           H  
HETATM   57  H31 UNL     1       1.831   1.696  -0.991  1.00  0.00           H  
HETATM   58  H32 UNL     1       1.127   1.994   0.599  1.00  0.00           H  
HETATM   59  H33 UNL     1       2.094  -2.592  -0.726  1.00  0.00           H  
HETATM   60  H34 UNL     1       1.160  -1.721  -2.638  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5   30   31
CONECT    5    6   25   32
CONECT    6    7   24   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   23   25
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   21   42
CONECT   13   14   15   18
CONECT   14   43   44   45
CONECT   15   16   16   17
CONECT   17   46
CONECT   18   19   47   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   23
CONECT   22   53   54   55
CONECT   23   24   56
CONECT   24   57   58
CONECT   25   26   59
CONECT   26   60
END

HMDB0258254
     RDKit          3D
serofendic acid A
 60 63  0  0  0  0  0  0  0  0999 V2000
    5.5318    1.8019   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    0.1959   -0.9532 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.3917   -0.7502   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -0.4596   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -0.6790   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    0.4560    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.1186    1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -1.2184    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -1.1292    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -2.1641   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -1.6282    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -0.3914   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -0.0504   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -1.0968    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -0.1172   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.8621   -2.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -1.3165   -2.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    1.2958    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    1.8192    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    1.2300    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    0.7144   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    1.8488   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    0.2479   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    1.1874   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -1.5352   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -1.0907   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.7081    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4555    2.4061   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    2.3870   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -1.4861   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    0.1546   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -1.3984    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    1.1917    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    0.6955    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -0.4825    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -1.3734    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -2.1726    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -2.3505   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -3.0795    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -2.4181    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -1.4589    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -0.6860   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -1.9942    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -0.6121    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -1.2765    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -2.0993   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    1.2404    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    2.0326   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    1.7355    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    2.9385    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    0.4586    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.0416    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    2.1398   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    2.7762   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.5362   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    0.1539   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    1.6961   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    1.9944    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -2.5923   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -1.7206   -2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  9 25  1  0
 25 26  1  0
 25  5  1  0
 24  6  1  0
 23  9  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-Hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0,.0,]hexadecane-5-carboxylate	Generator
14-Hydroxy-13-(methanesulphinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0,.0,]hexadecane-5-carboxylate	Generator
14-Hydroxy-13-(methanesulphinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0,.0,]hexadecane-5-carboxylic acid	Generator
Serofendate	Generator

Chemical Formula

C₂₁H₃₄O₄S

Average Molecular Weight

382.56

Monoisotopic Molecular Weight

382.217780749

IUPAC Name

14-hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

Traditional Name

14-hydroxy-13-(methanesulfinylmethyl)-5,9-dimethyltetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CS(=O)CC1C2CCC3(CCC4C(C)(CCCC4(C)C(O)=O)C3C2)C1O

InChI Identifier

InChI=1S/C21H34O4S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(17(21)22)12-26(3)25/h13-17,22H,4-12H2,1-3H3,(H,23,24)

InChI Key

RSTMEZAVUUMLEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Alkaloid or derivatives
Cyclic alcohol
Secondary alcohol
Sulfoxide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfinyl compound
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	2.05	ALOGPS
logP	1.87	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.29 m³·mol⁻¹	ChemAxon
Polarizability	42.94 Å³	ChemAxon
Number of Rings	4	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]+	185.418	30932474
DeepCCS	[M-H]-	182.92	30932474
DeepCCS	[M-2H]-	217.432	30932474
DeepCCS	[M+Na]+	193.344	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
serofendic acid,1TMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C3C2)C1O	3120.8	Semi standard non polar	33892256
serofendic acid,1TMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C3C2)C1O	3536.8	Standard non polar	33892256
serofendic acid,1TMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C3C2)C1O	3730.0	Standard polar	33892256
serofendic acid,1TMS,isomer #2	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O)CCCC4(C)C3C2)C1O[Si](C)(C)C	3232.7	Semi standard non polar	33892256
serofendic acid,1TMS,isomer #2	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O)CCCC4(C)C3C2)C1O[Si](C)(C)C	3471.7	Standard non polar	33892256
serofendic acid,1TMS,isomer #2	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O)CCCC4(C)C3C2)C1O[Si](C)(C)C	3698.3	Standard polar	33892256
serofendic acid,2TMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C3C2)C1O[Si](C)(C)C	3058.7	Semi standard non polar	33892256
serofendic acid,2TMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C3C2)C1O[Si](C)(C)C	3591.0	Standard non polar	33892256
serofendic acid,2TMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C)CCCC4(C)C3C2)C1O[Si](C)(C)C	3580.7	Standard polar	33892256
serofendic acid,1TBDMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC4(C)C3C2)C1O	3378.7	Semi standard non polar	33892256
serofendic acid,1TBDMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC4(C)C3C2)C1O	3841.6	Standard non polar	33892256
serofendic acid,1TBDMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC4(C)C3C2)C1O	3868.3	Standard polar	33892256
serofendic acid,1TBDMS,isomer #2	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O)CCCC4(C)C3C2)C1O[Si](C)(C)C(C)(C)C	3449.4	Semi standard non polar	33892256
serofendic acid,1TBDMS,isomer #2	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O)CCCC4(C)C3C2)C1O[Si](C)(C)C(C)(C)C	3772.8	Standard non polar	33892256
serofendic acid,1TBDMS,isomer #2	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O)CCCC4(C)C3C2)C1O[Si](C)(C)C(C)(C)C	3847.9	Standard polar	33892256
serofendic acid,2TBDMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC4(C)C3C2)C1O[Si](C)(C)C(C)(C)C	3518.6	Semi standard non polar	33892256
serofendic acid,2TBDMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC4(C)C3C2)C1O[Si](C)(C)C(C)(C)C	4147.3	Standard non polar	33892256
serofendic acid,2TBDMS,isomer #1	CS(=O)CC1C2CCC3(CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC4(C)C3C2)C1O[Si](C)(C)C(C)(C)C	3793.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serofendic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3149000000-1006ff2321d72b22333d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serofendic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serofendic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serofendic 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58859406

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 Serofendic Acid (HMDB0258253)

MOL for HMDB0258253 (Serofendic Acid)

3D MOL for HMDB0258253 (Serofendic Acid)

3D SDF for HMDB0258253 (Serofendic Acid)

3D-SDF for HMDB0258253 (Serofendic Acid)

PDB for HMDB0258253 (Serofendic Acid)

3D PDB for HMDB0258253 (Serofendic Acid)

SMILES for HMDB0258253 (Serofendic Acid)

INCHI for HMDB0258253 (Serofendic Acid)

Structure for HMDB0258253 (Serofendic Acid)

3D Structure for HMDB0258253 (Serofendic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra