Structure database (LMSD)

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LM IDLMST03040002
Common NameVitamin D5 (W)
Systematic Name(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-poriferastatrien-3-ol
Synonyms(5Z,7E)-(3S,24S)-24-ethyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol;
sitocalciferol
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D5 and derivatives [ST0304]
LIPIDBANK IDVVD0503
PubChem CID9547700
InChIKeyRMDJVOZETBHEAR-GHTRHTQZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-1
4-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b
24-13+,25-14-/t22-,23+,26+,27-,28+,29-/m1/s1
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CC[C@H](CC)C
(C)C)/C[C@@H](O)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
474.05Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.54Molar
Refractivity
130.86