Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	157588
Common Name:	Astaxanthin glucoside
Systematic Name:	(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
RefMet Name:	Astaxanthin glucoside
Synonyms:	[PubChem Synonyms]
Exact Mass:	758.4394 (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:	C46H62O9
InChIKey:	RPOTZDWYDMWJPW-OGMIEYOFSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C40 isoprenoids (tetraterpenes) [PR0107]
SMILES:	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)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:	70698921
LIPID MAPS ID:	LMPR01070015
Marine Natural Products DB:	CMNPD7249
Plant Metabolite Hub(Pmhub):	MS000180663

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