ChEBI


 28 31  0  0  1  0  0  0  0  0 22 V2000
    6.9830   -8.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -9.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156  -10.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830  -11.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128  -10.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677  -11.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477  -10.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477   -9.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677   -8.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128   -9.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677   -7.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477   -6.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775   -7.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775   -8.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8454   -9.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5986   -7.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8454   -6.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775   -5.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128   -7.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2722   -5.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5778   -5.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775   -9.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603   -7.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677   -9.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1761   -6.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120  -11.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193  -11.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147   -4.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 22  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 24  1  6  0  0  0
  7  8  1  0  0  0  0
  8 23  1  1  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  1  0  0  0
 17 25  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  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
 21 20  1  0  0  0  0
  3 26  1  1  0  0  0
  5 27  1  1  0  0  0
 28 20  2  0  0  0  0
M  ZZC   1 1
M  ZZC   2 2
M  ZZC   3 3
M  ZZC   4 4
M  ZZC   5 5
M  ZZC   6 6
M  ZZC   7 7
M  ZZC   8 8
M  ZZC   9 9
M  ZZC  10 10
M  ZZC  11 11
M  ZZC  12 12
M  ZZC  13 13
M  ZZC  14 14
M  ZZC  15 15
M  ZZC  16 16
M  ZZC  17 17
M  ZZC  18 18
M  ZZC  19 19
M  ZZC  20 20
M  ZZC  21 21
M  END
> <ID>
CHEBI:16229

> <NAME>
3beta-hydroxy-5beta-pregnan-20-one

> <DEFINITION>
The 3β-stereoisomer of 3-hydroxy-5β-pregnan-20-one.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1721; CHEBI:11910

> <SYNONYM>
epipregnanolone; 3beta-hydroxy-5beta-tetrahydroprogesterone; 3-beta-hydroxy-5-beta-pregnane-20-one; 3beta-Hydroxy-5beta-pregnane-20-one; (3beta,5beta)-3-hydroxypregnan-20-one

> <IUPAC_NAME>
3beta-hydroxy-5beta-pregnan-20-one

> <FORMULA>
C21H34O2

> <MASS>
318.49346

> <MONOISOTOPIC_MASS>
318.25588

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1

> <INCHIKEY>
AURFZBICLPNKBZ-GRWISUQFSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3035289

> <CAS_REGISTRY_NUMBER>
128-21-2

> <REAXYS_REGISTRY_NUMBER>
3035289

> <CHEMIDPLUS>
128-21-2

> <KEGG_COMPOUND_ACCESSION>
C11825

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02030185

> <NIST_CHEMISTRY_WEBBOOK>
128-21-2

> <PUBMED_CITATION>
1265794; 17583491; 347637

$$$$