Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78566
Common Name:	Cryptoxanthin
Systematic Name:	3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
RefMet Name:	Cryptoxanthin
Synonyms:	(+/-)-All-trans-beta-caroten-3-ol; beta-Cryptoxanthin [PubChem Synonyms]
Exact Mass:	552.4331 (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:	C40H56O
InChIKey:	DMASLKHVQRHNES-QQGJMDNJSA-N
SMILES:	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CC(CC1(C)C)O)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6384256
HMDB ID:	HMDB0033844
Chemspider ID:	4904571
EPA CompTox DB:	DTXCID50819301
Plant Metabolite Hub(Pmhub):	MS000010948

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