Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29016
Common Name:	14'-apo-beta-carotenal
Systematic Name:	14'-apo-beta-caroten-14'-al
RefMet Name:	14'-apo-beta-Carotenal
Synonyms:	14'-apo-beta,psi-carotenal; 14'-apo-beta-Carotenal; 14'-apo-beta-carotenal; beta-apo-14'-carotenal [PubChem Synonyms]
Exact Mass:	310.2297 (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:	C22H30O
InChIKey:	NGISIFNAHMKVQR-SSRYJDFZSA-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=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:	5280992
LIPID MAPS ID:	LMPR01070297
CHEBI ID:	17457
KEGG ID:	C06734
MetaCyc ID:	14-APO-BETA-CAROTENAL
Plant Metabolite Hub(Pmhub):	MS000019331

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