Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-18-oxovitamin D3 / 1alpha,25-dihydroxy-18-oxocholecalciferol
Systematic Name
(5Z,7E)-(1S,3R)-1,3,25-trihydroxy-9,10-seco-5,7,10(19)-cholestatrien-18-al
Synonyms
LM ID
LMST03020185
Formula
C27H42O4
Exact Mass
Calculate m/z
430.30831
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)
FGSHQAWIIFPTLS-ALXHSOSYSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-18(7-5-13-26(3,4)31)23-11-12-24-20(8-6-14-27(23,24)17-28)9-10-21-15-22(29)16-25(30)19(21)2/h9-10,17-18,22-25,29-31H,2,5-8,11-16H2,1,3-4H3/b20-9+,21-10-/t18-,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=O)CCC\2)[C@]([H])(C)CCCC(O)(C)C)/C[C@@H](O)C1

Other Databases

CHEBI ID
178601
LIPIDBANK ID
VVD0203
PubChem CID
52931516

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 463.18
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.74
Molar Refractivity 125.96

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Created at
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Updated at
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