Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69075
Common Name:	Allogibberic acid
Systematic Name:	[(2S,3R)-3,5-dimethyl-3-vinyl-2,4-dihydropyrrol-2-yl]-(1H-indol-3-yl)methanone
RefMet Name:	Allogibberic acid
Synonyms:	AC1L9C2W; C09061; BRD-K58279370-001-01-6 [PubChem Synonyms]
Exact Mass:	284.1412 (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:	C18H20O3
InChIKey:	IFYWTLQMNWNCFH-WCZJQEMASA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Fluorenes [C0000020]
ClassyFire subclass:	Fluorenes [C0000020]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	Cc1cccc2[C@H]3CC[C@@]4(C[C@]3(CC4=C)[C@H](c12)C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442001
KEGG ID:	C09061
EPA CompTox DB:	DTXCID00964214
Plant Metabolite Hub(Pmhub):	MS000020417

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