Spectrum PM015421 for Lutein

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
568.43
InChI=1S/C40H56O2/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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
KBPHJBAIARWVSC-RGZFRNHPSA-N
C40H56O2
568.428031032
OC1C=C(C)C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1

Mass Spectral Metadata

NameValue
PM015421
Frassanito R, Cantonati M, Flaim G, Mancini I, & Guella G
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CH3COONH4
QIT
Esquire
43.2->8V
ESI
negative
Haematococcus pluvialis
[M-H]-
MS2
0.0
NaN
567
[M-H]-
742.0723668430128 ppm
-0.4207550319999882 Da