Structure Database (LMSD)

Common Name
1alpha-hydroxyvitamin D2
Systematic Name
(5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3-diol
Synonyms
  • 1alpha-hydroxyergocalciferol
LM ID
LMST03010028
Formula
C28H44O2
Exact Mass
Calculate m/z
412.33413
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D2 and derivatives [ST0301]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
1alpha-Hydroxyvitamin D2: a potent synthetic analog of vitamin D2.,
Science, 1974
Pubmed ID: 4549739

String Representations

InChiKey (Click to copy)
HKXBNHCUPKIYDM-CGMHZMFXSA-N
InChi (Click to copy)
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

KEGG ID
C08211
CHEBI ID
4712
LIPIDBANK ID
VVD0366
PubChem CID
5281107
SwissLipids ID
SLM:000485672
PDB ID
V2H
GuidePharm ID
2790

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 462.90
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.18
Molar Refractivity 128.06

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Created at
-
Updated at
15th Feb 2022