Structure database (LMSD)

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LM IDLMPR01070066
Common Name4-Oxomytiloxanthin
Systematic Name-
Synonyms-
Exact Mass
612.3815 (neutral)    Calculate m/z:
FormulaC40H52O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0064
PubChem CID16061213
InChIKeyPBOUPDPWSRTITJ-PLFYQAFXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H52O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-
11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23
,32,35,41-43H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,3
4-23-/t32-,35+,40-/m1/s1
SMILESC(=C(/C#CC1=C(C)C(=O)[C@@H](O)CC1(C)C)\C)\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C(
\O)=C\C([C@]1(C)C(C)(C)C[C@@H](O)C1)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings2Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
685.47Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP8.89Molar
Refractivity
186.21