Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28478
Common Name:	Crocetin
Systematic Name:	8,8'-Diapocarotene-8,8'-dioic acid
RefMet Name:	Crocetin
Synonyms:	[PubChem Synonyms]
Exact Mass:	328.1675 (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:	C20H24O4
InChIKey:	PANKHBYNKQNAHN-MQQNZMFNSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Acyclic diterpenoids [LMPR010401]
SMILES:	C/C(=CC=CC=C(/C)C=CC=C(/C)C(=O)O)/C=C/C=C(C)/C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281232
LIPID MAPS ID:	LMPR0104010020
CHEBI ID:	3918
HMDB ID:	HMDB0035098
KEGG ID:	C08588
Plant Metabolite Hub(Pmhub):	MS000020036
PhytoHub ID:	PHUB000353

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