Ketcher 01082015562D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
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   13.9108  -11.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7744  -11.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6380  -11.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6380  -10.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7744   -9.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5016  -11.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3652  -11.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7634   -9.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1773   -8.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3652   -9.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5016  -10.9605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0471  -11.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6380   -8.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2911   -7.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2665   -7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6239   -6.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1484   -8.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 11 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 12  1  0     0  0
  9 18  1  1     0  0
 12 19  1  1     0  0
  5 20  1  1     0  0
 11 21  1  6     0  0
 10 22  1  6     0  0
  2 23  2  0     0  0
 14 24  1  1     0  0
 17 25  1  0     0  0
 25 26  1  0     0  0
 25 27  2  0     0  0
 17 28  1  6     0  0
M  END
> <ID>
CHEBI:28697

> <NAME>
21-deoxycortisol

> <DEFINITION>
A deoxycortisol that is 17ξ-pregn-4-ene-3,20-dione substituted by a β-hydroxy group at position 11 and an α-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1297; CHEBI:19801

> <SYNONYM>
pregn-4-ene-11beta,17alpha-diol-3,20-dione; 4-pregnene-11beta,17alpha-diol-3,20-dione; 21-deoxycortisol; 11beta,17alpha-dihydroxyprogesterone; 11beta,17alpha-dihydroxypregn-4-ene-3,20-dione; 11beta,17-dihydroxyprogesterone; 11-beta,17-alpha-dihydroxypregn-4-ene-3,20-dione; (1R,3aS,3bS,9aR,9bS,10S,11aS)-1-acetyl-1,10-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one

> <IUPAC_NAME>
11beta,17-dihydroxypregn-4-ene-3,20-dione

> <FORMULA>
C21H30O4

> <MASS>
346.467

> <MONOISOTOPIC_MASS>
346.21441

> <CHARGE>
0

> <SMILES>
C1C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@](CC4)(C(C)=O)O)C)[H])[H])[H])C)=O

> <INCHI>
InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1

> <INCHIKEY>
LCZBQMKVFQNSJR-UJPCIWJBSA-N

> <CAS_REGISTRY_NUMBER>
641-77-0

> <CHEMIDPLUS>
641-77-0

> <KEGG_COMPOUND_ACCESSION>
C05497

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02030195

> <WIKIPEDIA_ACCESSION>
21-Deoxycortisol

> <PUBMED_CITATION>
10731638; 16551734; 17456574; 2531882; 2555382; 2614011; 2827419; 28499151; 28610588; 28774496; 2986404; 31450227; 3258316; 4372245; 6310249; 8055790; 845476; 8753277

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