Marvin  11180511342D          

 32 34  0  0  1  0            999 V2000
   -1.0890    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035   -4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    1.9440    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9825    1.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  0  0  0  0
 27 23  1  0  0  0  0
 27  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 23  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 31  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 31 14  1  0  0  0  0
 13 15  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
 23 17  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 22 29  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 23 24  1  6  0  0  0
 25 26  1  6  0  0  0
 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <ID>
CHEBI:17823

> <NAME>
calcitriol

> <DEFINITION>
A hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19209; CHEBI:46435; CHEBI:3307; CHEBI:13932

> <SYNONYM>
calcitriol; Calcitriol; 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL; 1alpha,25-dihydroxyvitamin D3; 1alpha,25-dihydroxycholecalciferol; 1alpha,25(OH)2D3; 1-alpha-25-Dihydroxyvitamin D3; 1,25-DHCC; (5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol; (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol; (1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol

> <IUPAC_NAME>
(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol

> <INN>
calcitriolum; calcitriol; calcitriol; calcitriol

> <BRAND_NAME>
Rocaltrol; Decostriol; Calcijex

> <FORMULA>
C27H44O3

> <MASS>
416.63646

> <MONOISOTOPIC_MASS>
416.32905

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O

> <INCHI>
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

> <INCHIKEY>
GMRQFYUYWCNGIN-NKMMMXOESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2227647

> <CAS_REGISTRY_NUMBER>
32222-06-3

> <REAXYS_REGISTRY_NUMBER>
2227647

> <CHEMIDPLUS>
32222-06-3

> <DRUGBANK_ACCESSION>
DB00136

> <KEGG_COMPOUND_ACCESSION>
C01673

> <KEGG_DRUG_ACCESSION>
D00129

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST03020258

> <METACYC_ACCESSION>
CALCITRIOL

> <PDBECHEM_ACCESSION>
VDX

> <WIKIPEDIA_ACCESSION>
Calcitriol

> <PUBMED_CITATION>
10217585; 15928596; 19429426; 20599255; 22905919; 23103122; 23144765; 6687801

$$$$