Structure Database (LMSD)

Common Name
(24R)-1alpha,24,25-trihydroxyvitamin D2
Systematic Name
(5Z,7E,22E)-(1S,3R,24R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24,25-tetrol
Synonyms
  • (24R)-1alpha,24,25-trihydroxyergocalciferol
LM ID
LMST03010051
Formula
C28H44O4
Exact Mass
Calculate m/z
444.32396
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
Rattus norvegicus (#10116)
Mammalia (#40674)
Isolation and identification of 1,24,25-trihydroxyvitamin D2, 1,24,25,28-tetrahydroxyvitamin D2, and 1,24,25,26-tetrahydroxyvitamin D2: new metabolites of 1,25-dihydroxyvitamin D2 produced in rat kidney.,
Biochemistry, 1986
Pubmed ID: 3490274

String Representations

InChiKey (Click to copy)
KRGCLKZOZQUAFK-ABEKVIRTSA-N
InChi (Click to copy)
InChI=1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/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@@](C)(O)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

HMDB ID
HMDB0006227
CHEBI ID
166748
LIPIDBANK ID
VVD0399
PubChem CID
9547253

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 480.48
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.99
Molar Refractivity 132.00

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Created at
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Updated at
28th Apr 2022