Summary

IMPPAT Phytochemical identifier: IMPHY004385

Phytochemical name: Ergocalciferol

Synonymous chemical names:
vitamin d2

External chemical identifiers:
CID:5280793, ChEMBL:CHEMBL1536, ChEBI:28934, ZINC:ZINC000004629876, FDASRS:VS041H42XC, SureChEMBL:SCHEMBL3420, MolPort-001-740-057

---

Chemical structure information

SMILES:
O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1

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

InChIKey:
MECHNRXZTMCUDQ-RKHKHRCZSA-N

DeepSMILES:
O[C@H]CCC=C)/C=CC=C/CCC[C@][C@H]/6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C))))))))/C6

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

---

Molecular scaffolds

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

Scaffold Graph/Node level:
CC1CCCCC1CCC1CCCC2CCCC21

Scaffold Graph level:
CC1CCCCC1CCC1CCCC2CCCC21

---

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: Ergostane steroids, Vitamin D2 and derivatives

NP-Likeness score: 2.812

---

Chemical structure download