Structure Database (LMSD)

Common Name
25-hydroxyvitamin D2
Systematic Name
(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraene-3,25-diol
Synonyms
  • 25-hydroxyergocalciferol
LM ID
LMST03010030
Formula
C28H44O2
Exact Mass
Calculate m/z
412.33413
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
Sus scrofa (#9823)
Mammalia (#40674)
The isolation and identification of 25-hydroxyergocalciferol.,
Biochemistry, 1969
Pubmed ID: 5307049

String Representations

InChiKey (Click to copy)
KJKIIUAXZGLUND-ICCVIKJNSA-N
InChi (Click to copy)
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

HMDB ID
HMDB01438
CHEBI ID
86319
LIPIDBANK ID
VVD0368
PubChem CID
5710148
SwissLipids ID
SLM:000485671

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 7.33
Molar Refractivity 128.13

Admin

Created at
-
Updated at
31st May 2022