Structure database (LMSD)

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LM IDLMST03020001
Common NameVitamin D3 (W)
Systematic Name(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol
SynonymsVitamin D3
Exact Mass
384.3392 (neutral)    Calculate m/z:
FormulaC27H44O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0237
PubChem CID5280795
KEGG IDC05443
HMDB IDHMDB0000876
CHEBI ID28940
SWISSLIPIDS IDSLM:000000473
CAYMAN ID11792
InChIKeyQYSXJUFSXHHAJI-YRZJJWOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-1
8-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23
-13-/t21-,24+,25-,26+,27-/m1/s1
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(C)C)/C[
C@@H](O)C1
MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
439.45Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.91Molar
Refractivity
121.70