Structure Database (LMSD)

Common Name
24,25,26-trihydroxyvitamin D3
Systematic Name
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,24,25,26-tetrol
Synonyms
  • 24,25,26-trihydroxycholecalciferol
LM ID
LMST03020300
Formula
C27H44O4
Exact Mass
Calculate m/z
432.32396
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gallus gallus (#9031)
Aves (#8782)
23,24,25-Trihydroxyvitamin D3, 24,25,26-trihydroxyvitamin D3, 24-keto-25-hydroxyvitamin D3, and 23-dehydro-25-hydroxyvitamin D3: new in vivo metabolites of vitamin D3.,
Biochemistry, 1981
Pubmed ID: 6275880

String Representations

InChiKey (Click to copy)
KUIHAHXZFFZCMZ-QJCCVWJUSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-18-7-11-22(29)16-21(18)10-9-20-6-5-15-26(3)23(12-13-24(20)26)19(2)8-14-25(30)27(4,31)17-28/h9-10,19,22-25,28-31H,1,5-8,11-17H2,2-4H3/b20-9+,21-10-/t19-,22+,23-,24+,25?,26-,27?/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCC(O)C(O)(C)CO)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0327
PubChem CID
5283762

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 465.82
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.82
Molar Refractivity 127.48

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Created at
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Updated at
17th Feb 2022