Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58566
Common Name:	10'-apo-beta-carotenal
Systematic Name:	10'-apo-beta-caroten-10'-al
Synonyms:	10'-Apo-beta,psi-carotenal; all-trans-10'-apo-beta-carotenal [PubChem Synonyms]
Exact Mass:	376.2766 (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:	C27H36O
InChIKey:	PJEHRCCPERVGEC-FLHUAPOTSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C(=CC=CC=C(/C)C=CC=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Studies:	-

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External database links:

PubChem CID:	6450190
CHEBI ID:	53153
HMDB ID:	HMDB0059605
MetaCyc ID:	CPD-13368
Plant Metabolite Hub(Pmhub):	MS000028105

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