Structure database (LMSD)

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LM IDLMPR01070044
Common NameEschscholtzxanthone
Systematic Name-
Synonyms-
Exact Mass
564.3967 (neutral)    Calculate m/z:
FormulaC40H52O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0042
PubChem CID16061205
InChIKeyGDALYDGIVMUXTI-AKBIDAKBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-
12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35,41H,27-2
8H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23+,38-24
+/t35-/m1/s1
SMILESC1C(C)(C)/C(=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C2\C(C)=C[C@@H]
(O)CC\2(C)C)/C(C)=CC1=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings2Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
659.10Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP10.82Molar
Refractivity
183.59