Marvin  09270617002D          

 25 28  0  0  1  0            999 V2000
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1531    2.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19  9  1  0  0  0  0
 18 16  1  0  0  0  0
 18 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14  7  1  0  0  0  0
 16 14  1  0  0  0  0
 16  6  1  0  0  0  0
  7  4  1  0  0  0  0
  7 12  1  1  0  0  0
  7  1  1  0  0  0  0
 11 22  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
  5  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
 24  3  1  0  0  0  0
 24  2  1  0  0  0  0
  4 13  1  6  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  1  0  0  0
 24 25  1  1  0  0  0
M  END
> <ID>
CHEBI:18329

> <NAME>
5alpha-androstane-3beta,17beta-diol

> <DEFINITION>
An androstane-3,17-diol that is 5α-androstane substituted by β-hydroxy groups at positions 3 and 17. It is a metabolite of dihydrotestosterone.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40768; CHEBI:20637; CHEBI:31138; CHEBI:12167

> <SYNONYM>
5-alpha-androstane-3-beta,17-beta-diol; 5alpha-Androstan-3beta,17beta-diol; 5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL; 3beta,17beta-dihydroxy-5alpha-androstane; (3beta,5alpha,17beta)-androstane-3,17-diol

> <IUPAC_NAME>
5alpha-androstane-3beta,17beta-diol

> <FORMULA>
C19H32O2

> <MASS>
292.45620

> <MONOISOTOPIC_MASS>
292.24023

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2

> <INCHI>
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHIKEY>
CBMYJHIOYJEBSB-YSZCXEEOSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2559488

> <CAS_REGISTRY_NUMBER>
571-20-0

> <REAXYS_REGISTRY_NUMBER>
2559488

> <CHEMIDPLUS>
571-20-0

> <DRUGBANK_ACCESSION>
DB03882

> <KEGG_COMPOUND_ACCESSION>
C12525

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02020053

> <NIST_CHEMISTRY_WEBBOOK>
571-20-0

> <PDBECHEM_ACCESSION>
AOM

> <PUBMED_CITATION>
15958594

$$$$