Structure Database (LMSD)

Common Name
Ketospirilloxanthin
Systematic Name
Synonyms
LM ID
LMPR01070153
Formula
C42H58O3
Exact Mass
Calculate m/z
610.438595
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
AUIMFBMJZYMMRO-MRLRKSOKSA-N
InChi (Click to copy)
InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
SMILES (Click to copy)
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/CC(C)(OC)C

References

Other Databases

KEGG ID
C15884
CHEBI ID
64792
LIPIDBANK ID
VCA1071
PubChem CID
16061269
Carotenoid ID
CA00174

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 724.57
Topological Polar Surface Area 35.53
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 11.94
Molar Refractivity 199.35

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Created at
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Updated at
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