Mrv0541 04171412352D          

 27 30  0  0  1  0            999 V2000
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   -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
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   -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
    1.4289    0.8250    0.0000 C   0  0  1  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
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   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
    2.9875    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  9  1  0  0  0  0
 21 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 22  1  1  0  0  0
 21 10  1  6  0  0  0
 11 12  1  6  0  0  0
 18 13  1  1  0  0  0
 14 15  1  1  0  0  0
 16 17  1  1  0  0  0
 18 26  1  0  0  0  0
 20 19  1  0  0  0  0
 26 20  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 26 24  1  1  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <ID>
CHEBI:28750

> <NAME>
17alpha-hydroxypregnenolone

> <DEFINITION>
A hydroxypregnenolone carrying an ?-hydroxy group at position 17.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19172; CHEBI:789

> <SYNONYM>
5-pregnen-3beta,17alpha-diol-20-one; 17-alpha-hydroxypregnenolone; 17alpha-Hydroxypregnenolone; 17-hydroxypregnenolone; (3beta)-3,17-dihydroxypregn-5-en-20-one

> <IUPAC_NAME>
3beta,17-dihydroxypregn-5-en-20-one

> <FORMULA>
C21H32O3; C21H32O3

> <MASS>
332.47700

> <MONOISOTOPIC_MASS>
332.23514

> <CHARGE>
0

> <SMILES>
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI>
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1

> <INCHIKEY>
JERGUCIJOXJXHF-TVWVXWENSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2337329

> <CAS_REGISTRY_NUMBER>
387-79-1

> <REAXYS_REGISTRY_NUMBER>
2337329

> <CHEMIDPLUS>
387-79-1

> <KEGG_COMPOUND_ACCESSION>
C05138

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02030089

> <METACYC_ACCESSION>
CPD66-23

> <WIKIPEDIA_ACCESSION>
17-Hydroxypregnenolone

> <PUBMED_CITATION>
12213889; 20963882; 21787799; 23647561

$$$$