LMST02030243
  LIPID_MAPS_STRUCTURE_DATABASE

 29 32  0     0  0            999 V2000
   11.4789    8.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6151    8.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4834    9.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    8.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6240    7.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471   10.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4977   10.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2107    9.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012    8.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470    9.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7603    6.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3516   11.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0403   10.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510    8.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8334    9.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1973   11.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102   11.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510    6.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    8.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    6.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4789    7.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061    9.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515    7.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045   11.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9108    8.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 22 23  1  0  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
  5 27  1  6  0  0  0
  8 28  1  1     0  0
  4 29  1  1     0  0
M  END
> <LM_ID>
LMST02030243

> <COMMON_NAME>
Clathroid B

> <SYSTEMATIC_NAME>
12beta,15beta-dihydroxypregna-4,6-diene-3,20-dione

> <FORMULA>
C21H28O4

> <MASS>
344.20

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Steroids [ST02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
YKHUQPRVWWUXTL-FKGJNOFZSA-N

> <INCHI>
InChI=1S/C21H28O4/c1-11(22)15-9-17(24)19-14-5-4-12-8-13(23)6-7-20(12,2)16(14)10-18(25)21(15,19)3/h4-5,8,14-19,24-25H,6-7,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+,21+/m1/s1

> <SMILES>
[C@@]12([H])[C@H](O)C[C@]([H])(C(=O)C)[C@@]1(C)[C@H](O)C[C@]1([H])[C@@]3(C)CCC(=O)C=C3C=C[C@@]21[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 21:4;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171119622

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
81539

> <CITATION>
33971206

$$$$