LMST01010339
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.7540    6.4850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0378    6.8966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4761    7.7350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4732    6.9041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9111    6.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    8.1503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4761    8.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876    8.9580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    9.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0081    8.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7115    9.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4732    6.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0081    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    6.4850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0378    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7540    5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7611    8.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548    9.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378    6.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032    5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    5.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6036    8.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131    5.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3073    9.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307    7.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495    8.1458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7495    8.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7540    7.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876    9.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9141    7.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6266    8.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  3 30  1  0  0  0  0
 30 29  1  0  0  0  0
  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  5 34  1  0  0  0  0
  6 34  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  1 32  1  1  0  0  0
  3  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  6  0  0  0
  9 24  1  0  0  0  0
 24 27  1  0  0  0  0
 27 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  6  0  0  0
 10 13  1  0  0  0  0
 14  2  1  0  0  0  0
 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
 22 26  1  0  0  0  0
 28 26  2  0  0  0  0
 14 25  1  1  0  0  0
  6 19  1  6  0  0  0
  8 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  2  0  0  0  0
 30 31  1  1  0  0  0
 34 35  1  1  0  0  0
M  END
> <LM_ID>
LMST01010339

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
12beta,16beta,20R-trihydroxy-cholest-1,4-dien-3-one

> <FORMULA>
C27H42O4

> <MASS>
430.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
12beta,16beta,20alpha-trihydroxy-cholest-1,4-dien-3-one

> <INCHI_KEY>
VMYXEDHXCHZEOG-KFXBGMTHSA-N

> <INCHI>
InChI=1S/C27H42O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h10,12-13,16,19-24,29-31H,6-9,11,14-15H2,1-5H3/t19-,20+,21+,22+,23-,24-,25+,26-,27-/m1/s1

> <SMILES>
[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C[C@@H](O)[C@]1(C)[C@@]([H])([C@](C)(O)CCCC(C)C)[C@@H](O)C[C@@]21[H])[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
178596

> <ABBREVIATION>
ST 27:3;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
52931345

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
441626

> <CITATION>
21152619

$$$$