LMST02030205
  LIPID_MAPS_STRUCTURE_DATABASE

 28 31  0     0  0            999 V2000
    8.5026    8.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242    7.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242    6.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    6.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534    6.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2226    6.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534    7.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2226    9.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111    9.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9618    9.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9618    8.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9159    7.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4828    8.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9159    9.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9618   10.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534    8.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9618    7.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950    9.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    6.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2226    8.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2226    7.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111    7.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111    8.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111    6.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0413   10.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8480   10.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2519   11.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0979   11.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  1  0  0  0
 22 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 17  1  6  0  0  0
  8 20  1  0  0  0  0
  7 20  1  0  0  0  0
 22 20  1  0  0  0  0
 24 22  1  0  0  0  0
  5  7  1  0  0  0  0
  7 16  1  1  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
 25 14  1  0  0  0  0
 14 18  1  6  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  6 24  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  3 19  1  1  0  0  0
 20 21  1  6  0  0  0
 22 23  1  1  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  1  0  0  0
M  END
> <LM_ID>
LMST02030205

> <COMMON_NAME>
Pregn-5-ene-3beta,20alpha-diol

> <SYSTEMATIC_NAME>
Pregn-5-en-3beta,20S-diol

> <FORMULA>
C21H34O2

> <MASS>
318.26

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
delta5-pregnenediol

> <INCHI_KEY>
QAAQQTDJEXMIMF-YZXCLFAISA-N

> <INCHI>
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1

> <SMILES>
C1C[C@H](O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@]([H])(C)O)CC[C@]13[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
166781

> <ABBREVIATION>
ST 21:1;O2

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
94194

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
10116

> <CITATION>
1167431

$$$$