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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:41:01 UTC

Update Date

2021-09-26 22:55:52 UTC

HMDB ID

HMDB0246665

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6|A-Hydroxy-7|A-(thiomethyl)spirolactone

Description

6|A-Hydroxy-7|A-(thiomethyl)spirolactone belongs to the class of organic compounds known as spironolactones and derivatives. These are steroid lactones with a structure based on the spironolactone skeleton. Based on a literature review very few articles have been published on 6|A-Hydroxy-7|A-(thiomethyl)spirolactone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6|a-hydroxy-7|a-(thiomethyl)spirolactone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6|A-Hydroxy-7|A-(thiomethyl)spirolactone 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


  Mrv1652309112101412D          

 28 32  0  0  0  0            999 V2000
    5.7877    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452    1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    1.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261    2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028    2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    2.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480    4.0189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    4.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7946    3.9129    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  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
 11 12  1  0  0  0  0
  2 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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  END

HMDB0247213
     RDKit          3D
6beta-Hydroxy-7alpha-thiomethylspirolactone
 60 64  0  0  0  0  0  0  0  0999 V2000
   -2.1269    4.2698   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    3.1508   -0.2548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826    1.4828    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.8400   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.8267   -1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.2706   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591   -0.6030   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -1.7077   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -1.7738   -0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -2.8043    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -2.4724    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -0.9928    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -0.6497    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.7938    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.7616    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.6210    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.2871   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -0.2238   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    0.7574    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    1.9881    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.6511    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    0.1522    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -0.4830   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.3724    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -0.3907    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.5554    2.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.1996    1.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.6318    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    4.3538   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    5.2766   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    3.8669   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.6464    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    0.5211   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    1.8511   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -0.0614   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -3.7187   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096   -2.9943    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -2.7773   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -3.0742    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -0.0565    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -1.5629    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -0.0952    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -1.2218    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -2.7875    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -1.6955   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -2.4555   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -1.6538    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.6760   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -1.0696   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.4261   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.7141    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    2.1707   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    2.8983    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    1.9959   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    2.1135    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -1.5624   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    0.0005   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    0.5812    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -1.2328   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    0.9913    1.9337 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 19 28  1  0
 28  3  1  0
 12  6  1  0
 28 14  1  0
 22 17  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 28 60  1  0
M  END


  Mrv1652309112101412D          

 28 32  0  0  0  0            999 V2000
    5.7877    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452    1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    1.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261    2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028    2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    2.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480    4.0189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    4.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7946    3.9129    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  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
 11 12  1  0  0  0  0
  2 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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246665

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1C(O)C2=CC(=O)CCC2(C)C2CCC3(C)C(CCC33CCC(=O)O3)C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4S/c1-21-8-4-13(24)12-16(21)19(26)20(28-3)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)27-23/h12,14-15,18-20,26H,4-11H2,1-3H3

> <INCHI_KEY>
NWLBSWATTSRBOV-UHFFFAOYSA-N

> <FORMULA>
C23H32O4S

> <MOLECULAR_WEIGHT>
404.57

> <EXACT_MASS>
404.202130684

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.70851764502718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8'-hydroxy-2',15'-dimethyl-9'-(methylsulfanyl)spiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-6'-ene-5,5'-dione

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.186206353333334

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.615133184765497

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.965446399061001

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2513068579605706

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
109.97199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8'-hydroxy-2',15'-dimethyl-9'-(methylsulfanyl)spiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-6'-ene-5,5'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247213
     RDKit          3D
6beta-Hydroxy-7alpha-thiomethylspirolactone
 60 64  0  0  0  0  0  0  0  0999 V2000
   -2.1269    4.2698   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    3.1508   -0.2548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826    1.4828    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.8400   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.8267   -1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.2706   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591   -0.6030   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -1.7077   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -1.7738   -0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -2.8043    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -2.4724    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -0.9928    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -0.6497    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.7938    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.7616    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.6210    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.2871   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -0.2238   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    0.7574    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    1.9881    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.6511    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    0.1522    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -0.4830   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.3724    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -0.3907    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.5554    2.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.1996    1.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.6318    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    4.3538   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    5.2766   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    3.8669   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.6464    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    0.5211   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    1.8511   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -0.0614   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -3.7187   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096   -2.9943    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -2.7773   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -3.0742    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -0.0565    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -1.5629    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -0.0952    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -1.2218    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -2.7875    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -1.6955   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -2.4555   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -1.6538    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.6760   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -1.0696   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.4261   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.7141    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    2.1707   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    2.8983    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    1.9959   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    2.1135    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -1.5624   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    0.0005   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    0.5812    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -1.2328   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    0.9913    1.9337 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 19 28  1  0
 28  3  1  0
 12  6  1  0
 28 14  1  0
 22 17  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 28 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      10.804   2.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.658   3.361   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.340   1.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.877   1.881   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.731   3.163   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.268   3.064   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.049   4.543   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.512   4.642   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.829   6.023   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.292   6.122   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.438   4.840   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.121   3.460   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.267   2.178   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.730   2.277   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.047   3.658   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.901   4.939   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.947   6.147   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.502   5.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.565   4.074   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.627   2.535   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.183   2.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.228   3.209   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.689   3.147   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.082   4.490   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.478   2.227   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0       9.610   7.502   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0      10.464   8.783   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.683   7.304   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19   25                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20   24                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   19                                                       
CONECT   25   15                                                            
CONECT   26   10   27                                                       
CONECT   27   26                                                            
CONECT   28    9                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0247213
HETATM    1  C1  UNL     1      -2.127   4.270  -0.596  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.741   3.151  -0.255  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.283   1.483   0.099  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.911   0.840  -1.117  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.746   1.827  -1.677  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.723  -0.271  -0.585  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.859  -0.603  -1.157  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.619  -1.708  -0.587  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.846  -1.774  -0.724  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.944  -2.804   0.184  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.451  -2.472   0.332  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.256  -0.993   0.593  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.046  -0.650   1.839  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.793  -0.794   0.916  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.001  -1.762   0.072  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.499  -1.621   0.383  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.859  -0.287  -0.147  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.842  -0.224  -1.625  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.115   0.757   0.618  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.681   1.988   0.012  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.186   1.651   0.024  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.294   0.152   0.212  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.318  -0.483  -0.673  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.581  -0.372   0.173  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.022  -0.391   1.557  1.00  0.00           C  
HETATM   26  O3  UNL     1       5.715  -0.555   2.579  1.00  0.00           O  
HETATM   27  O4  UNL     1       3.638  -0.200   1.525  1.00  0.00           O  
HETATM   28  C23 UNL     1      -0.320   0.632   0.851  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.230   4.354  -1.679  1.00  0.00           H  
HETATM   30  H2  UNL     1      -1.956   5.277  -0.156  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.038   3.867  -0.092  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.208   1.646   0.751  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.243   0.521  -1.895  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.628   1.851  -1.262  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.233  -0.061  -2.047  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.072  -3.719  -0.441  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.410  -2.994   1.151  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.994  -2.777  -0.632  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.083  -3.074   1.198  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.955  -0.057   1.589  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.387  -1.563   2.369  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.420  -0.095   2.569  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.696  -1.222   1.966  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.244  -2.787   0.417  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.197  -1.695  -0.995  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.003  -2.455  -0.108  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.606  -1.654   1.489  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.382   0.676  -2.036  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.522  -1.070  -1.961  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.907  -0.426  -2.137  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.641   0.714   1.638  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.447   2.171  -1.038  1.00  0.00           H  
HETATM   53  H25 UNL     1       1.611   2.898   0.659  1.00  0.00           H  
HETATM   54  H26 UNL     1       3.684   1.996  -0.887  1.00  0.00           H  
HETATM   55  H27 UNL     1       3.696   2.113   0.901  1.00  0.00           H  
HETATM   56  H28 UNL     1       4.112  -1.562  -0.785  1.00  0.00           H  
HETATM   57  H29 UNL     1       4.436   0.001  -1.653  1.00  0.00           H  
HETATM   58  H30 UNL     1       6.095   0.581   0.017  1.00  0.00           H  
HETATM   59  H31 UNL     1       6.252  -1.233  -0.005  1.00  0.00           H  
HETATM   60  H32 UNL     1      -0.487   0.991   1.934  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4   28   32
CONECT    4    5    6   33
CONECT    5   34
CONECT    6    7    7   12
CONECT    7    8   35
CONECT    8    9    9   10
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   14
CONECT   13   40   41   42
CONECT   14   15   28   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   19   22
CONECT   18   48   49   50
CONECT   19   20   28   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   23   27
CONECT   23   24   56   57
CONECT   24   25   58   59
CONECT   25   26   26   27
CONECT   28   60
END

HMDB0247213
     RDKit          3D
6beta-Hydroxy-7alpha-thiomethylspirolactone
 60 64  0  0  0  0  0  0  0  0999 V2000
   -2.1269    4.2698   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    3.1508   -0.2548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826    1.4828    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.8400   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.8267   -1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.2706   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591   -0.6030   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -1.7077   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -1.7738   -0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -2.8043    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -2.4724    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -0.9928    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -0.6497    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.7938    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.7616    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.6210    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -0.2871   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -0.2238   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    0.7574    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    1.9881    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.6511    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    0.1522    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -0.4830   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.3724    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -0.3907    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.5554    2.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.1996    1.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.6318    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    4.3538   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    5.2766   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    3.8669   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.6464    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    0.5211   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    1.8511   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -0.0614   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -3.7187   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096   -2.9943    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -2.7773   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -3.0742    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -0.0565    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -1.5629    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -0.0952    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -1.2218    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -2.7875    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -1.6955   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -2.4555   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -1.6538    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.6760   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -1.0696   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.4261   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.7141    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    2.1707   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    2.8983    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    1.9959   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    2.1135    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -1.5624   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    0.0005   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    0.5812    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -1.2328   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    0.9913    1.9337 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 19 28  1  0
 28  3  1  0
 12  6  1  0
 28 14  1  0
 22 17  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 28 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₄S

Average Molecular Weight

404.57

Monoisotopic Molecular Weight

404.202130684

IUPAC Name

8'-hydroxy-2',15'-dimethyl-9'-(methylsulfanyl)spiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-6'-ene-5,5'-dione

Traditional Name

8'-hydroxy-2',15'-dimethyl-9'-(methylsulfanyl)spiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-6'-ene-5,5'-dione

CAS Registry Number

Not Available

SMILES

CSC1C(O)C2=CC(=O)CCC2(C)C2CCC3(C)C(CCC33CCC(=O)O3)C12

InChI Identifier

InChI=1S/C23H32O4S/c1-21-8-4-13(24)12-16(21)19(26)20(28-3)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)27-23/h12,14-15,18-20,26H,4-11H2,1-3H3

InChI Key

NWLBSWATTSRBOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as spironolactones and derivatives. These are steroid lactones with a structure based on the spironolactone skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Spironolactones and derivatives

Alternative Parents

Substituents

Spironolactone
Oxosteroid
Hydroxysteroid
6-hydroxysteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Gamma butyrolactone
Tetrahydrofuran
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Alcohol
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)

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	2.71	ALOGPS
logP	3.19	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	109.97 m³·mol⁻¹	ChemAxon
Polarizability	44.71 Å³	ChemAxon
Number of Rings	5	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-2H]-	224.136	30932474
DeepCCS	[M+Na]+	199.364	30932474
AllCCS	[M+H]+	199.9	32859911
AllCCS	[M+H-H2O]+	197.6	32859911
AllCCS	[M+NH4]+	202.0	32859911
AllCCS	[M+Na]+	202.6	32859911
AllCCS	[M-H]-	201.0	32859911
AllCCS	[M+Na-2H]-	201.7	32859911
AllCCS	[M+HCOO]-	202.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TMS,isomer #1	CSC1C(O[Si](C)(C)C)C2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3524.2	Semi standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TMS,isomer #1	CSC1C(O[Si](C)(C)C)C2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3205.6	Standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TMS,isomer #1	CSC1C(O[Si](C)(C)C)C2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3705.2	Standard polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TMS,isomer #2	CSC1C(O)C2=CC(O[Si](C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3513.3	Semi standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TMS,isomer #2	CSC1C(O)C2=CC(O[Si](C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3283.4	Standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TMS,isomer #2	CSC1C(O)C2=CC(O[Si](C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3796.4	Standard polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,2TMS,isomer #1	CSC1C(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3468.7	Semi standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,2TMS,isomer #1	CSC1C(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3224.4	Standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,2TMS,isomer #1	CSC1C(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3742.8	Standard polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TBDMS,isomer #1	CSC1C(O[Si](C)(C)C(C)(C)C)C2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3739.8	Semi standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TBDMS,isomer #1	CSC1C(O[Si](C)(C)C(C)(C)C)C2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3500.0	Standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TBDMS,isomer #1	CSC1C(O[Si](C)(C)C(C)(C)C)C2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3867.9	Standard polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TBDMS,isomer #2	CSC1C(O)C2=CC(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3736.4	Semi standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TBDMS,isomer #2	CSC1C(O)C2=CC(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3524.5	Standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,1TBDMS,isomer #2	CSC1C(O)C2=CC(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3948.8	Standard polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,2TBDMS,isomer #1	CSC1C(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3864.8	Semi standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,2TBDMS,isomer #1	CSC1C(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3706.5	Standard non polar	33892256
6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone,2TBDMS,isomer #1	CSC1C(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12	3978.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tv-0329000000-3e2bd22cf84e8456a52e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone 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 - 6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone 10V, Positive-QTOF	splash10-0a4i-0001900000-16fdccfdde16c687b027	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone 20V, Positive-QTOF	splash10-0a4r-0319300000-7df75ebafd7f25478bb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone 40V, Positive-QTOF	splash10-03di-9533000000-d3e754b2fbc2ff85dc68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone 10V, Negative-QTOF	splash10-0udi-0000900000-96b6e58e61002fc35c50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone 20V, Negative-QTOF	splash10-0a4i-0009200000-3dd592c7b14668be85ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6\|A-Hydroxy-7\|A-(thiomethyl)spirolactone 40V, Negative-QTOF	splash10-052r-0009100000-56bbebfe305ce1e07457	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

C00000319

Chemspider ID

16360620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17904025

PDB ID

Not Available

ChEBI ID

143453

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 6|A-Hydroxy-7|A-(thiomethyl)spirolactone (HMDB0246665)

MOL for HMDB0246665 (6|A-Hydroxy-7|A-(thiomethyl)spirolactone)

3D MOL for HMDB0246665 (6|A-Hydroxy-7|A-(thiomethyl)spirolactone)

3D SDF for HMDB0246665 (6|A-Hydroxy-7|A-(thiomethyl)spirolactone)

3D-SDF for HMDB0246665 (6|A-Hydroxy-7|A-(thiomethyl)spirolactone)

PDB for HMDB0246665 (6|A-Hydroxy-7|A-(thiomethyl)spirolactone)

3D PDB for HMDB0246665 (6|A-Hydroxy-7|A-(thiomethyl)spirolactone)

SMILES for HMDB0246665 (6|A-Hydroxy-7|A-(thiomethyl)spirolactone)

INCHI for HMDB0246665 (6|A-Hydroxy-7|A-(thiomethyl)spirolactone)

Structure for HMDB0246665 (6|A-Hydroxy-7|A-(thiomethyl)spirolactone)

3D Structure for HMDB0246665 (6|A-Hydroxy-7|A-(thiomethyl)spirolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra