Ergocalciferol

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

ID: Reference13789

Other Names: Vitamin D2;
AA-3915

Formula: C28H44O

Class: Therapeutics/Prescription Drugs Steroids/Vitamins/Hormones Endogenous Metabolites Natural Products/Medicines

Spectral Data

Ergocalciferol 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 Orbitrap ID-X with ETD_Cal Gateshead
No. of Spectral Trees 1
No. of Spectra 3314
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods NSI
Analyzers FT
Last Modification 3/2/2026 9:55:23 PM
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Identificators

InChI InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
InChI Key MECHNRXZTMCUDQ-RKHKHRCZSA-N
Canonical SMILES C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
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Other Names Vitamin D2;
AA-3915

In Other Databases

DrugBank DB00153; DB00153
HMDb HMDB0000900; HMDB0000900; HMDB0000900
ChemSpider Drisdol; 4444351
Wikipedia Ergocalciferol
PubChem 5280793; 5280793
ChEMBL CHEMBL1536
KEGG C05441
ChEBI CHEBI:28934