Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-9,11-didehydrovitamin D3 / 1alpha,25-dihydroxy-9,11-didehydrocholecalciferol
Systematic Name
(5Z,7E)-(1S,3R)-9,10-seco-5,7,9(11),10(19)-cholestatetraene-1,3,25-triol
Synonyms
LM ID
LMST03020170
Status
Active
Exact Mass
Calculate m/z
414.313395
Formula
C27H42O3
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)
JGAZABUQVPTSTD-NKMMMXOESA-N
InChi (Click to copy)
InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h7,9-11,18,22-25,28-30H,2,6,8,12-17H2,1,3-5H3/b20-10+,21-11-/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)CC=C\2)[C@]([H])(C)CCCC(O)(C)C)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
VVD0188
PubChem CID
5283695

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 454.39
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.34
Molar Refractivity 125.48

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Updated at
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