LMST01100059
  LIPID_MAPS_STRUCTURE_DATABASE

 36 40  0     0  0            999 V2000
   10.3688    9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5063    8.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2441    8.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    9.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3903   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5063    7.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    9.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    9.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2271    7.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2357   10.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351    7.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3773    7.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    8.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1280   10.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8701    9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    7.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    6.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375    6.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9991   10.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8787   10.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229    7.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   11.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8914   12.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1494   12.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7755   11.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976    6.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2665    9.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1135   11.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5296   10.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6687   12.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5563   11.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4497   12.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5508   10.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1014    7.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3755   11.0205    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  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
  2  4  1  1  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 17  1  0  0  0  0
 20 21  1  0  0  0  0
  6 27  1  6  0  0  0
  3 28  1  1  0  0  0
 14 29  1  1  0  0  0
 20 30  1  6     0  0
 26 31  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 32 34  1  0     0  0
  9 35  1  1     0  0
 32 36  1  0     0  0
M  END
> <LM_ID>
LMST01100059

> <COMMON_NAME>
Combretanone C

> <SYSTEMATIC_NAME>
7beta,25-dihydroxy-9beta,19-cyclolanost-23E-en-3-one

> <FORMULA>
C30H48O3

> <MASS>
456.36

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cycloartanols and derivatives [ST0110]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
RROWKYAPFZNHKO-FVOKRUCCSA-N

> <INCHI>
InChI=1S/C30H48O3/c1-19(9-8-12-25(2,3)33)20-10-13-28(7)24-21(31)17-22-26(4,5)23(32)11-14-29(22)18-30(24,29)16-15-27(20,28)6/h8,12,19-22,24,31,33H,9-11,13-18H2,1-7H3/b12-8+/t19-,20-,21+,22+,24+,27-,28+,29-,30+/m1/s1

> <SMILES>
[C@@]123CC[C@]4(C)[C@]([H])(CC[C@@]4(C)[C@]1([H])[C@@H](O)C[C@@]1([H])C(C)(C)C(CC[C@]21C3)=O)[C@H](C)C/C=C/C(O)(C)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
69997

> <ABBREVIATION>
ST 30:3;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
51041310

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
99434

> <CITATION>
21265555

$$$$