Structure Database (LMSD)

Common Name
1alpha,11alpha,25-trihydroxyvitamin D3 / 1alpha,11alpha,25-trihydroxycholecalciferol
Systematic Name
(5Z,7E)-(1S,3R,11S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,11,25-tetrol
Synonyms
LM ID
LMST03020287
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]

String Representations

InChiKey (Click to copy)
UZTZPZGEOANDJC-LJMJVLGYSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-17(7-6-12-26(3,4)31)23-10-11-24-20(14-22(29)16-27(23,24)5)9-8-19-13-21(28)15-25(30)18(19)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8-,20-9+/t17-,21-,22+,23-,24+,25+,27-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)C[C@@H](O)C\2)[C@]([H])(C)CCCC(O)(C)C)/C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0314
PubChem CID
5283751

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
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

Admin

Created at
-
Updated at
-