Structure database (LMSD)

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LM IDLMPR01070008
Common NamePyrrhoxanthin
Systematic Name-
Synonyms-
Exact Mass
612.3451 (neutral)    Calculate m/z:
FormulaC39H48O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0006
PubChem CID16061186
InChIKeyYDSRGWPRPWTZCK-CHOIYNEVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H48O6/c1-26(16-17-34-28(3)21-33(43-29(4)40)25-36(34,5)6)14-12-10-11-
13-15-27(2)20-32-22-30(35(42)44-32)18-19-39-37(7,8)23-31(41)24-38(39,9)45-39/h10
-15,18-20,22,31,33,41H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-2
0-/t31-,33+,38+,39-/m0/s1
SMILESC1(=C(C)C[C@@H](OC(C)=O)CC1(C)C)C#C/C(=C/C=C/C=C/C=C(\C)/C=C1\OC(=O)C(C=C[C@@]23
O[C@]2(C)C[C@@H](O)CC3(C)C)=C\1)/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
654.88Topological Polar
Surface Area
87.43Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP8.84Molar
Refractivity
179.53