Marvin  10040614432D          

 26 29  0  0  1  0            999 V2000
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2135   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4685    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19  9  1  0  0  0  0
 22 16  1  0  0  0  0
 11  8  1  0  0  0  0
 11 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14  1  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  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
  3 26  1  1  0  0  0
 22 10  1  6  0  0  0
 11 12  1  6  0  0  0
 19 13  1  1  0  0  0
 14 15  1  1  0  0  0
 16 17  1  1  0  0  0
 18 23  1  1  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <ID>
CHEBI:16581

> <NAME>
pregnenolone

> <DEFINITION>
A 20-oxo steroid that is pregn-5-ene substituted by a β-hydroxy group at position 3 and an oxo group at position 20.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14881; CHEBI:45027; CHEBI:8388; CHEBI:26241; CHEBI:86573

> <SYNONYM>
pregnenolone; Pregnenolone; 5-Pregnen-3beta-ol-20-one; 3beta-Hydroxypregn-5-en-20-one; (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE

> <IUPAC_NAME>
3beta-hydroxypregn-5-en-20-one

> <FORMULA>
C21H32O2

> <MASS>
316.47760

> <MONOISOTOPIC_MASS>
316.24023

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHIKEY>
ORNBQBCIOKFOEO-QGVNFLHTSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2059026

> <CAS_REGISTRY_NUMBER>
145-13-1

> <REAXYS_REGISTRY_NUMBER>
2059026

> <CHEMIDPLUS>
145-13-1

> <DRUGBANK_ACCESSION>
DB02789

> <KEGG_COMPOUND_ACCESSION>
C01953

> <KEGG_DRUG_ACCESSION>
D00143

> <LINCS_ACCESSION>
LSM-5550

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02030088

> <PDBECHEM_ACCESSION>
PLO

> <WIKIPEDIA_ACCESSION>
Pregnenolone

> <PUBMED_CITATION>
23572091; 24385629

$$$$