LMST02030315
  LIPID_MAPS_STRUCTURE_DATABASE

 28 31  0     0  0            999 V2000
   15.9761    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0953    2.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2150    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3343    2.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4538    4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3343    5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2150    4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9761    6.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0953    5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0700    4.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8310    4.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9761    4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0269    5.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4538    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5734    2.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0953    6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2150    5.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8565    7.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8565    5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8565    6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7369    6.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6175    6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6175    5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7369    7.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6175    8.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    8.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2150    2.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4839    6.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 12 19  1  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
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
 14  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  6  0  0  0
 19 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 15  1  6  0  0  0
  7 17  1  1  0  0  0
 20 18  1  1  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 19 23  1  0     0  0
 21 24  1  1     0  0
 24 25  1  0     0  0
 24 26  2  0     0  0
  3 27  1  1     0  0
 22 28  1  6     0  0
M  END
> <LM_ID>
LMST02030315

> <COMMON_NAME>
3alpha,16alpha-dihydroxy-5beta-pregnan-20-one

> <SYSTEMATIC_NAME>
3alpha,16alpha-dihydroxy-5beta-pregnan-20-one

> <FORMULA>
C21H34O3

> <MASS>
334.25

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
5beta-pregnan-3alpha,16alpha-diol-20-dione

> <INCHI_KEY>
FGDFFHLIMDMCJI-HEEAJRSSSA-N

> <INCHI>
InChI=1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15-,16+,17+,18-,19+,20+,21+/m1/s1

> <SMILES>
C1C[C@@]2([H])[C@@](C)([C@@]3([H])CC[C@@]4([C@@H](C(=O)C)[C@H](O)C[C@@]4([H])[C@]13[H])C)CC[C@@H](O)C2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 21:1;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
71620660

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
219407

> <CITATION>
3987876

$$$$