LMST05020020
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
   10.6247    6.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    6.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0266    6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    7.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0266    8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6247    9.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0296    8.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4418    8.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    7.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907    8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907    7.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6247    7.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6247    8.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907    9.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4418    9.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    6.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    6.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    9.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8925    9.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4418   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5758   11.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3079   11.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1739   10.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3079   10.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4907   10.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    7.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    8.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1739   10.6696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1739   11.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1739   10.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1739    9.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4 18  1  0  0  0  0
 18  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 28  1  0  0  0  0
 28 10  1  0  0  0  0
 10 20  1  0  0  0  0
 20  7  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 17 26  1  6  0  0  0
 17 22  1  0  0  0  0
 22 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  1  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 16 27  1  1  0  0  0
 28 29  1  1  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
M  END
> <LM_ID>
LMST05020020

> <COMMON_NAME>
cortisol 21-sulfate

> <SYSTEMATIC_NAME>
11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate

> <FORMULA>
C21H30O8S

> <MASS>
442.17

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroid conjugates [ST05]

> <SUB_CLASS>
Sulfates [ST0502]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione; 11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate; Cortisol 21-sulfate; Cortisol-21-sulfate; cortisol 21-sulfate

> <INCHI_KEY>
JOVLCJDINAUYJW-VWUMJDOOSA-N

> <INCHI>
InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <SMILES>
C1CC2[C@@](C)([C@@]3([H])[C@@H](O)C[C@@]4(C)[C@@]([H])(CC[C@@]4(C(=O)COS(=O)(=O)O)O)[C@]13[H])CCC(=O)C=2

> <KEGG_ID>
C02822

> <HMDB_ID>
HMDB0062779

> <CHEBI_ID>
16473

> <ABBREVIATION>
ST 21:3;O5;S

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
102172

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Sterol Lipids [ST]

> <ALT_MAIN_CLASSES>
Steroids [ST02]

> <ALT_SUB_CLASSES>
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
5857563

$$$$