Cholecalciferol

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Systematic / IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-Methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

ID: Reference1276

Other Names: Vitamin D3;
Calciol;
Colecalciferol;
Deparal;
Ricketon ; more

Formula: C27H44O

Class: Endogenous Metabolites

Spectral Data

Cholecalciferol mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 71
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 12/4/2014 10:59:22 AM
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Identificators

InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
InChI Key QYSXJUFSXHHAJI-YRZJJWOYSA-N
Canonical SMILES CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
CAS 67970
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Other Names Vitamin D3;
Calciol;
Colecalciferol;
Deparal;
Ricketon;
Trivitan;
Vigorsan;
Colecalcipherol;
Arachitol;
Delsterol;
Ebivit;
Feracol;
9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3β-ol;
D3-Vicotrat;
D3-Vigantol;
(3β,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol;
(3S,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol;
(5Z,7E)-(3S)-9,10-Secocholesta-5,7,10(19)-trien-3-ol;
9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3-ol;
9,10-Secocholestra-5,7,10(19)-trien-3-ol, (3β,5Z,7E)-

In Other Databases

ChemSpider 4444353
Wikipedia Cholecalciferol
LipidsMAPs LMST03020001
PubChem 5280795
ChemIDPlus 000067970; 001406162; 057651828
HMDb HMDB14315
ChEMBL CHEMBL1042
ChEBI CHEBI:28940
KEGG C05443; D00188