Mrv0541 01151412412D          

 31 33  0  0  1  0            999 V2000
    6.5512   -3.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -5.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503   -5.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -4.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -6.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -7.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -7.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224   -7.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -8.6420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2657   -7.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224   -8.6420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8368   -9.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -9.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503   -3.0247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7648   -2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791   -3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6226   -2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081   -3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081   -3.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1937   -2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503   -3.8496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7648   -3.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657   -4.9296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2657   -5.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657   -4.1046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2657   -3.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660   -9.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  1  0  0  0  0
 29 25  1  0  0  0  0
 29  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 25  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 25 18  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  6  0  0  0
 27 28  1  6  0  0  0
 29 30  1  1  0  0  0
 12 31  1  1  0  0  0
M  END
> <ID>
CHEBI:31186

> <NAME>
alfacalcidol

> <DEFINITION>
A member of the class of D3 vitamins that is calciol in which the hydrogen at the 1α position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism.

> <STAR>
3

> <SYNONYM>
alfacalcidol; 9,10-secocholesta-5,7,10(19)-triene-1alpha,3beta-diol; 1alpha-hydroxyvitamin D3; 1alpha-hydroxycholecalciferol; 1alpha-hydroxy-vitamin D3; (5Z,7E)-9,10-seco-5,7,10(19)-cholestatrien-1alpha,3beta-diol

> <IUPAC_NAME>
(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3-diol

> <INN>
alfacalcidolum; alfacalcidol; alfacalcidol; alfacalcidol

> <BRAND_NAME>
Alsiodol

> <FORMULA>
C27H44O2

> <MASS>
400.63710

> <MONOISOTOPIC_MASS>
400.33413

> <CHARGE>
0

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C

> <INCHI>
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1

> <INCHIKEY>
OFHCOWSQAMBJIW-AVJTYSNKSA-N

> <CAS_REGISTRY_NUMBER>
41294-56-8

> <REAXYS_REGISTRY_NUMBER>
2064794

> <CHEMIDPLUS>
41294-56-8

> <DRUGBANK_ACCESSION>
DB01436

> <KEGG_DRUG_ACCESSION>
D01518

> <PUBMED_CITATION>
17438884; 17668216; 20827552; 22527138; 22607568; 24119718; 24414552

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