LMST02030213
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
   10.5680    9.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6878    7.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3282    7.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2086    7.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2086    8.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3282    9.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3282   10.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2086   10.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0886   10.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0886    9.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9688   10.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0886   10.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9688   11.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6730   11.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928   10.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2086    9.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3091    8.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0886    8.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8491   10.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7292   10.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9042    7.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6878    8.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5680    7.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    7.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8491    9.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5680    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    8.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    9.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    6.5688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7307    9.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    9.4882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490   10.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    8.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 22  2  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 25  1  0  0  0  0
 25 19  1  0  0  0  0
 19 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 27  1  0  0  0  0
 24 27  1  0  0  0  0
  6 27  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 11 15  1  6  0  0  0
  2 21  1  1  0  0  0
  5 16  1  1  0  0  0
  6 17  1  6  0  0  0
 10 18  1  6  0  0  0
 19 20  1  1  0  0  0
 22 30  1  1  0  0  0
 23 26  1  1  0  0  0
 24 29  1  6  0  0  0
 27 28  1  1  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <LM_ID>
LMST02030213

> <COMMON_NAME>
Ptilosteroid B

> <SYSTEMATIC_NAME>
5alpha-pregn-20-en-2beta,3beta,4beta,16beta-tetrol 2-sulfate

> <FORMULA>
C21H34O7S

> <MASS>
430.20

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
PALXRPIPFWOBFC-QCNKIUQCSA-N

> <INCHI>
InChI=1S/C21H34O7S/c1-4-12-16(22)9-15-11-5-6-14-18(23)19(24)17(28-29(25,26)27)10-21(14,3)13(11)7-8-20(12,15)2/h4,11-19,22-24H,1,5-10H2,2-3H3,(H,25,26,27)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C=C)[C@@H](O)C[C@@]4([H])[C@]3([H])CC[C@@]2([H])[C@@H](O)[C@@H](O)[C@H]1OS(O)(=O)=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
187970

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
42640655

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
798311

> <CITATION>
19228002

$$$$