Structure Database (LMSD)

Common Name
(25S)-1alpha,25,26-trihydroxyvitamin D2
Systematic Name
(5Z,7E,22E)-(1S,3R,25S)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25,26-tetrol
Synonyms
  • (25S)-1alpha,25,26-trihydroxyergocalciferol
LM ID
LMST03010052
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
Gallus gallus (#9031)
Aves (#8782)
24-Hydroxylation of 1,25-dihydroxyergocalciferol. An unambiguous deactivation process.,
J Biol Chem, 1986
Pubmed ID: 3013880

String Representations

InChiKey (Click to copy)
BXQJQHRLBLTYMC-SYGKCOSYSA-N
InChi (Click to copy)
InChI=1S/C28H44O4/c1-18(8-9-19(2)28(5,32)17-29)24-12-13-25-21(7-6-14-27(24,25)4)10-11-22-15-23(30)16-26(31)20(22)3/h8-11,18-19,23-26,29-32H,3,6-7,12-17H2,1-2,4-5H3/b9-8+,21-10+,22-11-/t18-,19+,23-,24-,25+,26+,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@H](C)[C@@](O)(C)CO)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0400
PubChem CID
9547254

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 480.48
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.84
Molar Refractivity 131.93

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Created at
-
Updated at
31st May 2022