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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:32:32 UTC

Update Date

2021-09-26 23:04:10 UTC

HMDB ID

HMDB0251897

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Equilin sulfate

Description

{15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulfonic acid belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. {15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Equilin sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Equilin sulfate 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

HMDB0251897
     RDKit          3D
Equilin sulfate
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.0405   -0.0151    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.3131    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -1.5544    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.5677   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -0.3763   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    0.8875   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    1.9952   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.9433   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.7348   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    0.8178    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -0.3105    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -0.2167    1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -0.5984    1.1221 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.2057   -0.4239    2.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -2.0386    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    0.3551   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -1.4653    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.5481    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.4238   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.9091   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    1.1661   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    0.7637   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852   -0.4752   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244   -1.4191   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    1.0515    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -0.1541    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -0.6838    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.7829    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -2.4093    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -1.6326   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069   -2.5146   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -0.2488   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    2.9489   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    1.7865   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.8405   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    1.7176    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4938    0.2714   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -2.3032    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -2.4633    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    1.8279    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    0.4915   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    2.2334   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421    1.5759   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    0.6210   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 20  2  1  0
 23  2  1  0
 19  5  1  0
 19  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
M  END


  Mrv1652306031606292D          

 24 27  0  0  0  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  2  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 23 12  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251897

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(=CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22)

> <INCHI_KEY>
YJBYRYVLFAUXBJ-UHFFFAOYSA-N

> <FORMULA>
C18H20O5S

> <MOLECULAR_WEIGHT>
348.41

> <EXACT_MASS>
348.103144918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.601857307559136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
3.4281362063333334

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.64220714205189

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.847827610740775

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4815996918842504

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
89.92419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251897
     RDKit          3D
Equilin sulfate
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.0405   -0.0151    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.3131    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -1.5544    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.5677   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -0.3763   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    0.8875   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    1.9952   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.9433   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.7348   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    0.8178    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -0.3105    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -0.2167    1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -0.5984    1.1221 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.2057   -0.4239    2.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -2.0386    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    0.3551   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -1.4653    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.5481    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.4238   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.9091   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    1.1661   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    0.7637   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852   -0.4752   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244   -1.4191   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    1.0515    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -0.1541    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -0.6838    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.7829    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -2.4093    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -1.6326   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069   -2.5146   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -0.2488   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    2.9489   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    1.7865   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.8405   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    1.7176    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4938    0.2714   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -2.3032    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -2.4633    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    1.8279    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    0.4915   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    2.2334   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421    1.5759   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    0.6210   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 20  2  1  0
 23  2  1  0
 19  5  1  0
 19  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.978   3.020   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.544   2.583   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      15.728   0.412   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.373   2.398   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      14.551   1.405   0.000  0.00  0.00           S+0
CONECT    1   18                                                            
CONECT    2    4   11                                                       
CONECT    3    5   12                                                       
CONECT    4    2   15                                                       
CONECT    5    3   13                                                       
CONECT    6    7   16                                                       
CONECT    7    6   17                                                       
CONECT    8    9   14                                                       
CONECT    9    8   18                                                       
CONECT   10   11   12                                                       
CONECT   11    2   10   13                                                  
CONECT   12    3   10   23                                                  
CONECT   13    5   11   14                                                  
CONECT   14    8   13   15                                                  
CONECT   15    4   14   16                                                  
CONECT   16    6   15   18                                                  
CONECT   17    7   18   19                                                  
CONECT   18    1    9   16   17                                             
CONECT   19   17                                                            
CONECT   20   24                                                            
CONECT   21   24                                                            
CONECT   22   24                                                            
CONECT   23   12   24                                                       
CONECT   24   20   21   22   23                                             
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0251897
HETATM    1  C1  UNL     1      -3.041  -0.015   1.862  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.845  -0.313   0.368  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.010  -1.554   0.294  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.067  -1.568  -0.879  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.200  -0.376  -0.970  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.872   0.888  -0.603  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.149   1.995  -0.606  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.319   1.943  -0.976  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.817   0.735  -0.220  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.016   0.818   0.448  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.438  -0.310   1.136  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.643  -0.217   1.805  1.00  0.00           O  
HETATM   13  S1  UNL     1       6.131  -0.598   1.122  1.00  0.00           S  
HETATM   14  O2  UNL     1       7.206  -0.424   2.140  1.00  0.00           O  
HETATM   15  O3  UNL     1       6.111  -2.039   0.705  1.00  0.00           O  
HETATM   16  O4  UNL     1       6.508   0.355  -0.197  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.688  -1.465   1.150  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.473  -1.548   0.472  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.065  -0.424  -0.207  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.280   0.909  -0.250  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.129   1.166  -1.503  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.496   0.764  -0.980  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.185  -0.475  -0.221  1.00  0.00           C  
HETATM   24  O5  UNL     1      -4.924  -1.419  -0.129  1.00  0.00           O  
HETATM   25  H1  UNL     1      -3.280   1.051   1.980  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.019  -0.154   2.310  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.789  -0.684   2.309  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.478  -1.783   1.250  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.718  -2.409   0.145  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.722  -1.633  -1.800  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.507  -2.515  -0.880  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.103  -0.249  -2.052  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.547   2.949  -0.356  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.347   1.787  -2.060  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.824   2.840  -0.617  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.591   1.718   0.433  1.00  0.00           H  
HETATM   37  H13 UNL     1       7.494   0.271  -0.353  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.080  -2.303   1.707  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.928  -2.463   0.514  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.460   1.828   0.384  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.867   0.491  -2.319  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.130   2.233  -1.754  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.842   1.576  -0.305  1.00  0.00           H  
HETATM   44  H20 UNL     1      -5.226   0.621  -1.777  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   20   23
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   19   32
CONECT    6    7    7   20
CONECT    7    8   33
CONECT    8    9   34   35
CONECT    9   10   10   19
CONECT   10   11   36
CONECT   11   12   17   17
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   37
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   20   21   40
CONECT   21   22   41   42
CONECT   22   23   43   44
CONECT   23   24   24
END

HMDB0251897
     RDKit          3D
Equilin sulfate
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.0405   -0.0151    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.3131    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -1.5544    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.5677   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998   -0.3763   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    0.8875   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    1.9952   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.9433   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.7348   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    0.8178    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -0.3105    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -0.2167    1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -0.5984    1.1221 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.2057   -0.4239    2.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -2.0386    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    0.3551   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -1.4653    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.5481    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.4238   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.9091   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    1.1661   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964    0.7637   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852   -0.4752   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244   -1.4191   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    1.0515    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -0.1541    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -0.6838    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.7829    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -2.4093    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -1.6326   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069   -2.5146   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -0.2488   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    2.9489   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    1.7865   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.8405   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    1.7176    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4938    0.2714   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -2.3032    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -2.4633    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    1.8279    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    0.4915   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    2.2334   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421    1.5759   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    0.6210   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 20  2  1  0
 23  2  1  0
 19  5  1  0
 19  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{15-methyl-14-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulfonate	Generator
{15-methyl-14-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulphonate	Generator
{15-methyl-14-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulphonic acid	Generator
{15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulfonate	Generator
{15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulphonate	Generator
{15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₈H₂₀O₅S

Average Molecular Weight

348.41

Monoisotopic Molecular Weight

348.103144918

IUPAC Name

{15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulfonic acid

Traditional Name

{15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6,9-tetraen-5-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(=CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=O

InChI Identifier

InChI=1S/C18H20O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22)

InChI Key

YJBYRYVLFAUXBJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
17-oxosteroid
Oxosteroid
Delta-7-steroid
Phenanthrene
Naphthalene
Arylsulfate
Sulfuric acid monoester
Benzenoid
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Ketone
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
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	0.65	ALOGPS
logP	3.43	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.92 m³·mol⁻¹	ChemAxon
Polarizability	35.6 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-2H]-	212.345	30932474
DeepCCS	[M+Na]+	187.573	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	178.7	32859911
AllCCS	[M+NH4]+	184.1	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	179.1	32859911
AllCCS	[M+HCOO]-	178.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Equilin sulfate	CC12CCC3C(=CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=O	4363.0	Standard polar	33892256
Equilin sulfate	CC12CCC3C(=CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=O	2729.3	Standard non polar	33892256
Equilin sulfate	CC12CCC3C(=CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=O	3059.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Equilin sulfate,1TMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C43)C1CCC2=O	3162.4	Semi standard non polar	33892256
Equilin sulfate,1TMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C43)C1CCC2=O	3065.4	Standard non polar	33892256
Equilin sulfate,1TMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C43)C1CCC2=O	3772.5	Standard polar	33892256
Equilin sulfate,1TMS,isomer #2	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O)=CC=C43)C1CC=C2O[Si](C)(C)C	3154.2	Semi standard non polar	33892256
Equilin sulfate,1TMS,isomer #2	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O)=CC=C43)C1CC=C2O[Si](C)(C)C	2885.9	Standard non polar	33892256
Equilin sulfate,1TMS,isomer #2	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O)=CC=C43)C1CC=C2O[Si](C)(C)C	3725.3	Standard polar	33892256
Equilin sulfate,2TMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C43)C1CC=C2O[Si](C)(C)C	3127.0	Semi standard non polar	33892256
Equilin sulfate,2TMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C43)C1CC=C2O[Si](C)(C)C	3092.7	Standard non polar	33892256
Equilin sulfate,2TMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C43)C1CC=C2O[Si](C)(C)C	3687.1	Standard polar	33892256
Equilin sulfate,1TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2=O	3409.1	Semi standard non polar	33892256
Equilin sulfate,1TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2=O	3346.8	Standard non polar	33892256
Equilin sulfate,1TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C1CCC2=O	3885.5	Standard polar	33892256
Equilin sulfate,1TBDMS,isomer #2	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O)=CC=C43)C1CC=C2O[Si](C)(C)C(C)(C)C	3431.7	Semi standard non polar	33892256
Equilin sulfate,1TBDMS,isomer #2	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O)=CC=C43)C1CC=C2O[Si](C)(C)C(C)(C)C	3108.8	Standard non polar	33892256
Equilin sulfate,1TBDMS,isomer #2	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O)=CC=C43)C1CC=C2O[Si](C)(C)C(C)(C)C	3860.1	Standard polar	33892256
Equilin sulfate,2TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C1CC=C2O[Si](C)(C)C(C)(C)C	3618.1	Semi standard non polar	33892256
Equilin sulfate,2TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C1CC=C2O[Si](C)(C)C(C)(C)C	3580.6	Standard non polar	33892256
Equilin sulfate,2TBDMS,isomer #1	CC12CCC3C(=CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C1CC=C2O[Si](C)(C)C(C)(C)C	3848.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Equilin sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g4r-1095000000-e687275839e4f8d46efa	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Equilin sulfate 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 - Equilin sulfate 10V, Positive-QTOF	splash10-0002-0019000000-768784972d0d2249c119	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equilin sulfate 20V, Positive-QTOF	splash10-0fsi-1398000000-b48ad44cd0dea8d9fc8e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equilin sulfate 40V, Positive-QTOF	splash10-0f76-3943000000-20e22f57f3b03dd43103	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equilin sulfate 10V, Negative-QTOF	splash10-0002-0009000000-00ba76c04fdde6d01fee	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equilin sulfate 20V, Negative-QTOF	splash10-014i-0093000000-660b29a28c0347ffbe0a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equilin sulfate 40V, Negative-QTOF	splash10-0fsr-5090000000-9741139b6b3ccb0926f8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equilin sulfate 10V, Positive-QTOF	splash10-000t-0009000000-df9d028e44403be7e853	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equilin sulfate 20V, Positive-QTOF	splash10-0f7k-3295000000-f2ebd25a764a9364ae4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equilin sulfate 40V, Positive-QTOF	splash10-0kiy-3931000000-4dac530433e38a7f6ea5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equilin sulfate 10V, Negative-QTOF	splash10-0002-0009000000-873cdb3467e3fbec3421	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equilin sulfate 20V, Negative-QTOF	splash10-0002-1009000000-33bce0add17f786950c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Equilin sulfate 40V, Negative-QTOF	splash10-0002-9374000000-31136e6bbd32cbf3480c	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

27993

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 Equilin sulfate (HMDB0251897)

MOL for HMDB0251897 (Equilin sulfate)

3D MOL for HMDB0251897 (Equilin sulfate)

3D SDF for HMDB0251897 (Equilin sulfate)

3D-SDF for HMDB0251897 (Equilin sulfate)

PDB for HMDB0251897 (Equilin sulfate)

3D PDB for HMDB0251897 (Equilin sulfate)

SMILES for HMDB0251897 (Equilin sulfate)

INCHI for HMDB0251897 (Equilin sulfate)

Structure for HMDB0251897 (Equilin sulfate)

3D Structure for HMDB0251897 (Equilin sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra