LMST01010503
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    5.4692   -7.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -8.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -9.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -9.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -9.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -8.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -7.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1036   -8.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1036   -9.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -9.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035   -6.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   -7.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7377   -7.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8599   -6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   -5.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -9.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -7.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633   -8.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -8.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4694   -5.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8599   -5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073   -4.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7283   -4.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6118   -5.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802   -4.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636   -5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3786   -6.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2320   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348   -9.7563    0.0000 H   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  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
  7 11  1  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
 15 16  1  0     0  0
 14 16  1  0     0  0
 13 17  1  0     0  0
 17 15  1  0     0  0
  2 18  1  1     0  0
 13 19  1  1     0  0
  5 20  2  0     0  0
  8 21  1  1     0  0
  7 22  1  6     0  0
 14 23  1  6     0  0
 17 24  1  6     0  0
 17 25  1  0     0  0
 25 26  1  6     0  0
 25 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 30 32  1  0     0  0
  3 33  1  6     0  0
M  END
> <LM_ID>
LMST01010503

> <COMMON_NAME>
Subergosterone A

> <SYSTEMATIC_NAME>
9alpha-hydroxy-5alpha-cholest-1,22E-dien-3-one

> <FORMULA>
C27H42O2

> <MASS>
398.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JKDSHICTFIWHOM-ZKSHBBJZSA-N

> <INCHI>
InChI=1S/C27H42O2/c1-18(2)7-6-8-19(3)22-11-12-23-24-10-9-20-17-21(28)13-14-26(20,5)27(24,29)16-15-25(22,23)4/h6,8,13-14,18-20,22-24,29H,7,9-12,15-17H2,1-5H3/b8-6+/t19-,20+,22-,23+,24+,25-,26+,27-/m1/s1

> <SMILES>
C1=CC(=O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@H](/C=C/CC(C)C)C)([H])[C@@]4(C)CC[C@]3(O)[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 27:3;O2

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
163139890

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
1440973

> <CITATION>
35031429

$$$$