Structure database (LMSD)

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LM IDLMPR01080029
Common NameMonoanhydrobacterioruberin
Systematic Name2-(3-Hydroxy-3-methylbutyl)-2'-(3-methylbut-2-enyl)-3,4,3',4'-tetradehydro-1,2,
1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Synonyms-
Exact Mass
722.5638 (neutral)    Calculate m/z:
FormulaC50H74O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassPolyterpenes [PR0108]
PubChem CID87442754
InChIKeyYZHIJCLHPFRXMT-KOJWWPMVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+
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SMILES
C(=C(/C)\C=C\C(CCC(O)(C)C)C(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)/C)C(C)(O)C
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StatusActive
CommentsImported from http://carotenoiddb.jp/
Calculated physicochemical properties (?):
 Heavy Atoms53RingsAromatic RingsRotatable Bonds21
 van der Waals
Molecular Volume
862.97Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP14.10Molar
Refractivity
237.21