Marvin  11180510122D          

 31 33  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
   -1.0890   -3.6735    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
 26 28  1  0  0  0  0
 28 24  1  0  0  0  0
 28  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 24  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
 24 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 23  1  0  0  0  0
 23 30  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 24 25  1  6  0  0  0
 26 27  1  6  0  0  0
 28 29  1  1  0  0  0
 30 31  1  0  0  0  0
M  END
> <ID>
CHEBI:17933

> <NAME>
calcidiol

> <DEFINITION>
A hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46387; CHEBI:13931; CHEBI:3304; CHEBI:19815

> <SYNONYM>
Calcifediol anhydrous; Calcifediol; calcidiol; Calcidiol; 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL; 25-hydroxyvitamin D3; 25-Hydroxyvitamin D3; 25-hydroxycholecalciferol; 25(OH)D3; (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol; (3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol; (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol

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

> <INN>
calcifediolum; calcifediol; calcifediol; calcifediol

> <BRAND_NAME>
Rayaldee

> <FORMULA>
C27H44O2

> <MASS>
400.63706

> <MONOISOTOPIC_MASS>
400.33413

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O

> <INCHI>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

> <INCHIKEY>
JWUBBDSIWDLEOM-DTOXIADCSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4270041

> <CAS_REGISTRY_NUMBER>
19356-17-3

> <REAXYS_REGISTRY_NUMBER>
4270041

> <CHEMIDPLUS>
19356-17-3

> <DRUGBANK_ACCESSION>
DB00146

> <KEGG_COMPOUND_ACCESSION>
C01561

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST03020246

> <PDBECHEM_ACCESSION>
VDY

> <WIKIPEDIA_ACCESSION>
Calcifediol

> <PUBMED_CITATION>
16549446; 18689406; 22487892; 22536761; 23090338; 23566108; 9080330

$$$$