LMST01031159
  LIPID_MAPS_STRUCTURE_DATABASE

 32 35  0     0  0            999 V2000
    8.9750    5.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9750    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7071    5.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5731    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5731    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7071    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    6.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5730    6.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4391    6.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4391    5.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3051    6.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1712    6.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1713    5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4391    7.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6980    4.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3051    7.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1711    8.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0371    7.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9031    8.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7692    7.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6352    8.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7692    6.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9031    9.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8614    7.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7071    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
  7 11  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 14 17  1  0     0  0
  5 18  2  0     0  0
  2 19  1  1     0  0
 13 20  1  1     0  0
 14 21  1  6     0  0
 15 22  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 26 28  1  0     0  0
 25 29  1  6     0  0
 22 30  1  6     0  0
 15 31  1  6     0  0
 10 32  2  0     0  0
M  END
> <LM_ID>
LMST01031159

> <COMMON_NAME>
Calvasterol A

> <SYSTEMATIC_NAME>
14alpha-hydroxyergosta-4,7,9,22-tetraen-3,6-dione

> <FORMULA>
C28H38O3

> <MASS>
422.28

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Ergosterols and C24-methyl derivatives [ST0103]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JABICPUHELULCU-OCOXMEBRSA-N

> <INCHI>
InChI=1S/C28H38O3/c1-17(2)18(3)7-8-19(4)21-11-14-28(31)23-16-25(30)24-15-20(29)9-12-26(24,5)22(23)10-13-27(21,28)6/h7-8,10,15-19,21,31H,9,11-14H2,1-6H3/b8-7+/t18-,19+,21+,26+,27+,28+/m0/s1

> <SMILES>
C1CC(=O)C=C2C(=O)C=C3[C@]4(O)CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC=C3[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 28:6;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10251684

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
195951

> <CITATION>
-

$$$$