Structure Database (LMSD)

Common Name
(24R)-24,26-dihydroxyvitamin D2
Systematic Name
(5Z,7E,22E)-(3S,24R)-9,10-seco-5,7,10(19),22-ergostatetraene-3,24,26-triol
Synonyms
  • (24R)-24,26-dihydroxyergocalciferol
LM ID
LMST03010050
Formula
C28H44O3
Exact Mass
Calculate m/z
428.329046
Status
Curated
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
Rattus norvegicus (#10116)
Mammalia (#40674)
24,26-Dihydroxyvitamin D2: a unique physiological metabolite of vitamin D2.,
Biochemistry, 1988
Pubmed ID: 3263145

String Representations

InChiKey (Click to copy)
HOAHUGFGTSIPSG-LCRAEUCDSA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-19-8-11-24(30)17-23(19)10-9-22-7-6-15-27(4)25(12-13-26(22)27)20(2)14-16-28(5,31)21(3)18-29/h9-10,14,16,20-21,24-26,29-31H,1,6-8,11-13,15,17-18H2,2-5H3/b16-14+,22-9+,23-10-/t20-,21?,24+,25-,26+,27-,28-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@@](C)(O)C(C)CO)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0397
PubChem CID
9547252

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 471.69
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.59
Molar Refractivity 130.03

Admin

Created at
-
Updated at
8th Dec 2023