Structure database (LMSD)

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LM IDLMPR01070154
Common NameDiketospirilloxanthin
Systematic Name1,1'-Dimethoxy-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-2,
2'-dione
Synonyms2,2'-Diketospirilloxanthin; 2,2'-dioxospirilloxanthin; Rhodoviolascin-2,2'-
dione; P 518
Exact Mass
624.4179 (neutral)    Calculate m/z:
FormulaC42H56O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA1072
PubChem CID5366509
KEGG IDC15885
CHEBI ID64793
InChIKeyMNKGOUOMGDXWPK-YDDLGYPNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
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SMILES
CC(C)(OC)C(=O)/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)/C=C/C=C(\C)/C=C/C(=O)C(C)(OC)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms46Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
730.72Topological Polar
Surface Area
52.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP11.12Molar
Refractivity
199.74