Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-11alpha-methoxyvitamin D3 / 1alpha,25-dihydroxy-11alpha-methoxycholecalciferol
Systematic Name
(5Z,7E)-(1S,3R,11S)-11-methoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
LM ID
LMST03020377
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)
VCPAUMJVWKQSBU-IQZWSEMJSA-N
InChi (Click to copy)
InChI=1S/C28H46O4/c1-18(8-7-13-27(3,4)31)24-11-12-25-21(15-23(32-6)17-28(24,25)5)10-9-20-14-22(29)16-26(30)19(20)2/h9-10,18,22-26,29-31H,2,7-8,11-17H2,1,3-6H3/b20-9-,21-10+/t18-,22-,23+,24-,25+,26+,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])CCCC(O)(C)C)([H])[C@@]3(C)C[C@@H](OC)C\2)/C[C@@H](O)C1

Other Databases

CHEBI ID
178551
LIPIDBANK ID
VVD0461
PubChem CID
9547489

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 483.12
Topological Polar Surface Area 69.92
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.48
Molar Refractivity 132.27

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Created at
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Updated at
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