Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	157533
Common Name:	Astaxanthin
Systematic Name:	3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione
RefMet Name:	Astaxanthin
Synonyms:	[PubChem Synonyms]
Exact Mass:	596.3866 (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:	C40H52O4
InChIKey:	MQZIGYBFDRPAKN-QISQUURKSA-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(CC1(C)C)O)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(CC1(C)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	44
Rings:	2
Aromatic Rings:
Rotatable Bonds:	10
van der Waals Molecular volume:	676.68 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.6 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	9.48
Molar Refractivity:	185.98
Fraction sp3 Carbons:
sp3 Carbons:

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