Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28819
Common Name:	7,8-Didehydroastaxanthin
Systematic Name:	(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
RefMet Name:	7,8-Didehydroastaxanthin
Synonyms:	[PubChem Synonyms]
Exact Mass:	594.3709 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C40H50O4
InChIKey:	BZQRJBLJDFPOBX-AKKQMVQHSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C40 isoprenoids (tetraterpenes) [PR0107]
Massbank MS spectra:	View MS spectra
SMILES:	C/C(=CC=CC=C(/C)C=CC=C(/C)C#CC1=C(C)C(=O)[C@H](CC1(C)C)O)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6443726
LIPID MAPS ID:	LMPR01070051
CHEBI ID:	166687

Calculated physicochemical properties (?):

Heavy Atoms:	44
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	674.04 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	8.93
Molar Refractivity:	184.61
Fraction sp3 Carbons:	0.40
sp3 Carbons:	16

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y