Structure database (LMSD)

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LM IDLMPR01080026
Common NameDihydrobisanhydrobacterioruberin
Systematic Name(2S,2'S)-2,2'-Bis-(3-methylbut-2-enyl)-3,4-didehydro-1,2,1',2'-tetrahydro-psi,
psi-carotene-1,1'-diol
Synonyms-
Exact Mass
706.5689 (neutral)    Calculate m/z:
FormulaC50H74O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassPolyterpenes [PR0108]
PubChem CID91819926
CHEBI ID87161
InChIKeyDBVNNKGZPLOLDX-VFYNWLBVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C50H74O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-33,37,47-48,51-52H,34-36,38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1
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SMILES
C(=C(/C)\C=C\[C@H](C/C=C(/C)\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)/CC[C@H](C/C=C(/C)\C)C(C)(O)C
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StatusActive
CommentsImported from http://carotenoiddb.jp/
Calculated physicochemical properties (?):
 Heavy Atoms52RingsAromatic RingsRotatable Bonds21
 van der Waals
Molecular Volume
854.18Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP14.84Molar
Refractivity
235.31