Structure Database (LMSD)

Common Name
(23R)-1alpha,23,25-trihydroxy-23-methylvitamin D3 / (23R)-1alpha,23,25-trihydroxy-23-methylcholecalciferol
Systematic Name
(5Z,7E)-(1S,3R,23R)-23-methyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,23,25-tetrol
Synonyms
LM ID
LMST03020389
Formula
C28H46O4
Exact Mass
Calculate m/z
446.33961
Status
Curated
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)
IURVMXSCXUBNCV-JRKPWWIESA-N
InChi (Click to copy)
InChI=1S/C28H46O4/c1-18(16-27(5,32)17-26(3,4)31)23-11-12-24-20(8-7-13-28(23,24)6)9-10-21-14-22(29)15-25(30)19(21)2/h9-10,18,22-25,29-32H,2,7-8,11-17H2,1,3-6H3/b20-9+,21-10-/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@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)C[C@@](C)(O)CC(O)(C)C)/C[C@@H](O)C1

Other Databases

CHEBI ID
178548
LIPIDBANK ID
VVD0473
PubChem CID
5283796

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 483.12
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 6.21
Molar Refractivity 132.09

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Updated at
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