Structure Database (LMSD)

Common Name
1alpha,25,28-trihydroxyvitamin D2
Systematic Name
(5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25,28-tetrol
Synonyms
  • 1alpha,25,28-trihydroxyergocalciferol
LM ID
LMST03010053
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
synthetic construct (#32630)
Effect of 1,25,28-trihydroxyvitamin D2 and 1,24,25-trihydroxyvitamin D3 on intestinal calbindin-D9K mRNA and protein: is there a correlation with intestinal calcium transport?,
J Bone Miner Res, 1993
Pubmed ID: 8304050

String Representations

InChiKey (Click to copy)
UHMSHZFVGABXAS-KIAAZJKISA-N
InChi (Click to copy)
InChI=1S/C28H44O4/c1-18(8-11-22(17-29)27(3,4)32)24-12-13-25-20(7-6-14-28(24,25)5)9-10-21-15-23(30)16-26(31)19(21)2/h8-11,18,22-26,29-32H,2,6-7,12-17H2,1,3-5H3/b11-8+,20-9+,21-10-/t18-,22-,23-,24-,25+,26+,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](CO)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0401
PubChem CID
6442094

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
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Updated at
8th Dec 2023