Structure Database (LMSD)

Common Name
1alpha,25-Dihydroxy-21-(3-hydroxy-3-methylbutyl)vitamin D(3)
Systematic Name
(5Z,7E)-(1R,3S)-21-(3-hydroxy-3-methyl-butyl)-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol
Synonyms
LM ID
LMST03020613
Formula
C32H54O4
Exact Mass
Calculate m/z
502.40221
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)
WTQXZYVWLNPNEX-LKUPKUSPSA-N
InChi (Click to copy)
InChI=1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28+,29+,32-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@@]([H])(CCCC(O)(C)C)CCCC(O)(C)C)CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

Other Databases

CHEBI ID
187963
PubChem CID
10436120
PDB ID
BIV

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 552.32
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 7.77
Molar Refractivity 150.56

Admin

Created at
-
Updated at
-