Structure database (LMSD)

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LM IDLMPR0105060002
Common Name(+)-Desoxyscalarin
Systematic Name(+)-24,25-epoxy-16-scalaren-12α,25α-diol
Synonyms-
Exact Mass
388.2977 (neutral)    Calculate m/z:
FormulaC25H40O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC25 isoprenoids (sesterterpenes) [PR0105]
Class Level 4Scalarane sesterterpenoids [PR010506]
PubChem CID42608280
InChIKeyTVZPMYDGQOHLDW-VMCJJPMPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(
15)25(17,5)19(26)13-18(23)24/h7,16-21,26-27H,6,8-14H2,1-5H3/t16?,17?,18?,19-,20+
,21+,23-,24-,25+/m0/s1
SMILESC1C[C@]2(C)C3C[C@H](O)[C@]4(C)[C@H]5[C@H](O)OCC5=CCC4[C@]3(C)CCC2C(C)(C)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
402.99Topological Polar
Surface Area
51.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.77Molar
Refractivity
111.94