ISISHOST03240423212D 1   1.00000     0.00000  7942

 37 42  0     0  0            999 V2000
    0.0897    0.0690    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7793    0.4586    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0793   -0.7207    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5966    0.4724    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0862    0.8690    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4690    0.0552    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7828    1.2552    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6069   -1.1138    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4517   -0.7379    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2897    0.0793    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5931    1.2690    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1552    0.4552    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1552    1.2517    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2172    1.8207    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2966   -0.7138    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6069   -1.9103    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8414    0.8552    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1552    2.0517    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9862   -1.1103    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3035   -2.3034    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5310    1.2517    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8448    2.4448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9897   -1.9069    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.6724   -0.7103    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9931   -0.3103    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5310    2.0483    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6724   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3655   -1.1103    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2207    2.4448    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3655   -1.9069    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.0552   -2.3034    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7759   -0.3621    0.0000 H   0  0  0  0  0  0           0  0  0
    0.0759   -1.5414    0.0000 H   0  0  0  0  0  0           0  0  0
    2.1793   -0.3552    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.6138   -0.2862    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.3035   -1.5379    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.9966   -2.7276    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  1     0  0
  2  6  1  0     0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  3  9  1  0     0  0
  4 10  1  0     0  0
  4 11  2  0     0  0
  6 12  1  0     0  0
  7 13  1  0     0  0
  7 14  1  6     0  0
  8 15  1  0     0  0
  8 16  1  0     0  0
 13 17  1  0     0  0
 13 18  1  6     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 18 22  1  0     0  0
 19 23  1  0     0  0
 19 24  1  0     0  0
 19 25  1  1     0  0
 21 26  1  0     0  0
 23 27  1  0     0  0
 24 28  1  0     0  0
 26 29  1  6     0  0
 27 30  1  0     0  0
 30 31  1  1     0  0
  6  9  1  0     0  0
 10 15  1  0     0  0
 12 13  1  0     0  0
 20 23  1  0     0  0
 22 26  1  0     0  0
 28 30  1  0     0  0
  2 32  1  6     0  0
  3 33  1  6     0  0
  6 34  1  6     0  0
  8 35  1  1     0  0
 15 36  1  6     0  0
 23 37  1  6     0  0
M  END
> <ID>
CHEBI:5633

> <NAME>
Hecogenin

> <STAR>
2

> <SYNONYM>
Hecogenin

> <FORMULA>
C27H42O4

> <MASS>
430.621

> <MONOISOTOPIC_MASS>
430.30831

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1

> <INCHIKEY>
QOLRLLFJMZLYQJ-LOBDNJQFSA-N

> <CAS_REGISTRY_NUMBER>
467-55-0

> <KEGG_COMPOUND_ACCESSION>
C08902

> <KNAPSACK_ACCESSION>
C00003580

$$$$