Marvin  07211112192D          

 32 36  0  0  1  0            999 V2000
    8.4443   -6.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299   -6.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299   -7.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443   -8.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1589   -7.7329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8733   -8.1454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5877   -7.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1589   -6.9079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8733   -5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5877   -5.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0869   -6.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5718   -6.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1589   -6.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733   -6.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8733   -7.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5877   -6.9079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5877   -6.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -6.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3023   -5.6704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3023   -4.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -7.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5159   -4.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013   -4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9448   -4.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9448   -5.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6592   -4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3723   -4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0869   -4.5905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2303   -4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0869   -5.4155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8013   -5.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943   -8.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 10  1  0  0  0  0
 18 16  1  0  0  0  0
 18 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14  8  1  0  0  0  0
 16 14  1  0  0  0  0
 16  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8 13  1  1  0  0  0
  8  1  1  0  0  0  0
 12 30  1  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 18 21  1  6  0  0  0
 19 20  1  1  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 28 30  1  0  0  0  0
 24 29  1  0  0  0  0
 26 24  1  0  0  0  0
 24 25  1  0  0  0  0
 28 27  1  6  0  0  0
 30 31  1  6  0  0  0
  5 32  1  6  0  0  0
  6 32  1  6  0  0  0
M  END
> <ID>
CHEBI:27634

> <NAME>
5,6alpha-epoxy-5alpha-cholestane

> <DEFINITION>
The epoxy steroid formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with α-configuration at both C-5 and C-6.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2004; CHEBI:20517

> <SYNONYM>
5,6beta-Epoxy-5alpha-cholestane

> <IUPAC_NAME>
5,6alpha-epoxy-5alpha-cholestane

> <FORMULA>
C27H46O

> <MASS>
386.65350

> <MONOISOTOPIC_MASS>
386.35487

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI>
InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1

> <INCHIKEY>
OJFSRAVBTAGBIM-UXWTYBCRSA-N

> <REAXYS_REGISTRY_NUMBER>
87817

> <KEGG_COMPOUND_ACCESSION>
C05423

$$$$