ChEBI


 25 28  0  0  1  0  0  0  0  0 20 V2000
   12.9920   -8.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8259   -9.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8259  -10.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9920  -11.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1331  -10.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2867  -11.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4654  -10.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4654   -9.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2867   -8.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1331   -9.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2867   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4654   -6.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5940   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5940   -8.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8604   -9.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6128   -8.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8604   -6.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5940   -5.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1331   -7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5940   -9.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4654   -7.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2867   -9.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287  -11.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2027   -5.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1360  -11.7167    0.0000 H   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 20  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 22  1  6  0  0  0
  7  8  1  0  0  0  0
  8 21  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
 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
  3 23  2  0  0  0  0
 17 24  2  0  0  0  0
  5 25  1  6  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  END
> <ID>
CHEBI:15994

> <NAME>
5alpha-androstane-3,17-dione

> <DEFINITION>
The 5α-stereoisomer of androstane-3,17-dione.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12168; CHEBI:40140; CHEBI:2137; CHEBI:20639

> <SYNONYM>
Androstanedione; 5alpha-Androstane-3,17-dione; 5alpha-androstane-3,17-dione; 5-alpha-androstan-3,17-dione

> <FORMULA>
C19H28O2

> <MASS>
288.42442

> <MONOISOTOPIC_MASS>
288.20893

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1

> <INCHIKEY>
RAJWOBJTTGJROA-WZNAKSSCSA-N

> <CAS_REGISTRY_NUMBER>
846-46-8

> <REAXYS_REGISTRY_NUMBER>
2218898

> <CHEMIDPLUS>
846-46-8

> <DRUGBANK_ACCESSION>
DB01561

> <KEGG_COMPOUND_ACCESSION>
C00674

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02020085

> <METACYC_ACCESSION>
CPD-342

> <NIST_CHEMISTRY_WEBBOOK>
846-46-8

> <PDBECHEM_ACCESSION>
5SD

> <PUBMED_CITATION>
22064602; 3702464

$$$$