Structure Database (LMSD)

Common Name
(24R)-1alpha,24-dihydroxyvitamin D3 / (24R)-1alpha,24-dihydroxycholecalciferol
Systematic Name
(5Z,7E)-(1S,3R,24R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol
Synonyms
LM ID
LMST03020256
Status
Active
Exact Mass
Calculate m/z
416.329045
Formula
C27H44O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
BJYLYJCXYAMOFT-RSFVBTMBSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,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)CCC\2)[C@]([H])(C)CC[C@@H](O)C(C)C)/C[C@@H](O)C1

References

Other Databases

CHEBI ID
32176
LIPIDBANK ID
VVD0283
PubChem CID
5283734

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 457.03
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.42
Molar Refractivity 125.50

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Created at
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Updated at
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