Marvin  12120713332D          

 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  0  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
   -0.9884    0.6290    0.0000 C   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  0  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
    2.4246    0.6290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2496    0.6290    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
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17  9  1  0  0  0  0
 16 14  1  0  0  0  0
 16 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  7  1  0  0  0  0
 14 12  1  0  0  0  0
 14  6  1  0  0  0  0
  7  4  1  0  0  0  0
  7 11  1  1  0  0  0
  7  1  1  0  0  0  0
 22 20  1  0  0  0  0
  8  9  1  0  0  0  0
 22 10  1  0  0  0  0
  5  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  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
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 16 19  1  6  0  0  0
 17 18  1  1  0  0  0
 20 21  2  0  0  0  0
 22 23  1  6  0  0  0
 24 25  1  1  0  0  0
M  END
> <ID>
CHEBI:27771

> <NAME>
16alpha-hydroxydehydroepiandrosterone

> <STAR>
3

> <SECONDARY_ID>
CHEBI:775; CHEBI:19163

> <SYNONYM>
5-Androstene-3beta,16alpha-diol-17-one; 3-beta,16-alpha-dihydroxy-androst-5-en-17-one; 16alpha-Hydroxydehydroisoandrosterone; 16alpha-Hydroxydehydroepiandrosterone

> <IUPAC_NAME>
3beta,16alpha-dihydroxyandrost-5-en-17-one

> <FORMULA>
C19H28O3

> <MASS>
304.42382

> <MONOISOTOPIC_MASS>
304.20384

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]

> <INCHI>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1

> <INCHIKEY>
QQIVKFZWLZJXJT-DNKQKWOHSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2625823

> <CAS_REGISTRY_NUMBER>
1232-73-1

> <CHEMIDPLUS>
1232-73-1

> <KEGG_COMPOUND_ACCESSION>
C05139

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02020064

$$$$