ISISHOST03240423212D 1   1.00000     0.00000  7958

 35 40  0     0  0            999 V2000
    2.1345    1.2966    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7621    1.2966    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1345    0.4966    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8241    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1379    2.0931    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7621    0.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1966    1.8655    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4517    0.1000    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5103    1.2931    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8241    2.4862    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0690    0.1103    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4310   -0.6966    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5138    2.0931    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0621   -0.6793    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6172    0.5172    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0655    0.9103    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2034    2.4862    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6276   -1.0724    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3103    0.1241    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3172   -0.6690    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6276   -1.8690    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0069   -1.0690    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3241   -2.2621    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0103   -1.8621    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6931   -0.6690    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0138   -0.2690    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6931   -2.2586    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3862   -1.0690    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3862   -1.8621    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.0759   -2.2586    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7552   -0.3241    0.0000 H   0  0  0  0  0  0           0  0  0
    2.1621   -0.3138    0.0000 H   0  0  0  0  0  0           0  0  0
    0.0552   -1.5035    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.6345   -0.2448    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.3241   -1.4931    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  1  5  1  6     0  0
  2  6  1  0     0  0
  2  7  1  6     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  6 11  1  0     0  0
  8 12  1  0     0  0
  9 13  1  0     0  0
 11 14  1  0     0  0
 11 15  1  0     0  0
 11 16  1  1     0  0
 13 17  1  1     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
 18 20  1  0     0  0
 18 21  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 22 25  1  0     0  0
 22 26  1  1     0  0
 24 27  1  0     0  0
 25 28  1  0     0  0
 27 29  1  0     0  0
 29 30  1  1     0  0
  6  8  1  0     0  0
 10 13  1  0     0  0
 12 14  1  0     0  0
 19 20  1  0     0  0
 23 24  2  0     0  0
 28 29  1  0     0  0
  6 31  1  6     0  0
  8 32  1  6     0  0
 14 33  1  6     0  0
 18 34  1  1     0  0
 20 35  1  6     0  0
M  END
> <ID>
CHEBI:10086

> <NAME>
Yamogenin

> <STAR>
2

> <SYNONYM>
Yamogenin

> <FORMULA>
C27H42O3

> <MASS>
414.622

> <MONOISOTOPIC_MASS>
414.31340

> <CHARGE>
0

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1

> <INCHI>
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

> <INCHIKEY>
WQLVFSAGQJTQCK-CAKNJAFZSA-N

> <CAS_REGISTRY_NUMBER>
512-06-1

> <KEGG_COMPOUND_ACCESSION>
C08918

> <KNAPSACK_ACCESSION>
C00003597

$$$$