Structure database (LMSD)

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LM IDLMPR01070053
Common NameAlloxanthin/ Tetradehydrozeaxanthin / (Cynthiaxanthin)/ (Pectenoxanthin)
Systematic Name-
Synonyms-
Exact Mass
564.3967 (neutral)    Calculate m/z:
FormulaC40H52O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
LIPIDBANK IDVCA0051
PubChem CID6443740
InChIKeyDVICWXUADSCSLL-DDEWRDOISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-
12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42
H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s
1
SMILESC1C(C)(C)C(C#C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C)C[C@@H](O)C
C2(C)C)=C(C)C[C@H]1O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings2Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
659.10Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP10.01Molar
Refractivity
182.47