Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001764

Phytochemical name: Cholecalciferol

Synonymous chemical names:
cholecalciferol, vitamin d3, vitamin d, Vitamin D3

External chemical identifiers:
CID:CID_5280795, ChEMBL:CHEMBL1042, ChEBI:CHEBI:28940, ZINC:ZINC000004474460, SureChEMBL:SCHEMBL3126, MolPort-001-740-051

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Chemical structure information

SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C

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

InChIKey:
QYSXJUFSXHHAJI-YRZJJWOYSA-N

DeepSMILES:
CCCCC[C@H][C@H]CC[C@@H][C@]5C)CCC/C/6=C\C=C\C[C@@H]O)CCC\6=C))))))))))))))))))C)))))C

Functional groups:
C=C(C)/C(=C\C=C(/C)C)C, CO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS125501, MSBNK-RIKEN_ReSpect-PS125502

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1=CC=C1CCCC2CCCC12

Scaffold Graph/Node level:
CC1CCCCC1CCC1CCCC2CCCC21

Scaffold Graph level:
CC1CCCCC1CCC1CCCC2CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Vitamin d and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Vitamin D3 and derivatives

NP-Likeness score: 2.516

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Chemical structure download