Structure Database (LMSD)

Common Name
1alpha,24,25,28-tetrahydroxyvitamin D2
Systematic Name
(5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24,25,28-pentol
Synonyms
  • 1alpha,24,25,28-tetrahydroxyergocalciferol
LM ID
LMST03010055
Formula
C28H44O5
Exact Mass
Calculate m/z
460.318875
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)
SANQIAQVFWELQI-HTCFJHBOSA-N
InChi (Click to copy)
InChI=1S/C28H44O5/c1-18(12-14-28(33,17-29)26(3,4)32)23-10-11-24-20(7-6-13-27(23,24)5)8-9-21-15-22(30)16-25(31)19(21)2/h8-9,12,14,18,22-25,29-33H,2,6-7,10-11,13,15-17H2,1,3-5H3/b14-12+,20-8+,21-9-/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@@](CO)(O)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

CHEBI ID
169216
LIPIDBANK ID
VVD0403
PubChem CID
9547256

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 489.27
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 5.24
Molar Refractivity 133.90

Admin

Created at
-
Updated at
8th Mar 2022