Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28423
Common Name:	Albaflavenone
Systematic Name:	(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-one
RefMet Name:	Albaflavenone
Synonyms:	(+)-epi-isozizaen-5-one; (1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-one; albaflavenone [PubChem Synonyms]
Exact Mass:	218.1671 (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:	C15H22O
InChIKey:	SHUZZAXJEJPUGA-YSTXANQKSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Zizaane and prezizaane sesquiterpenoids [LMPR010370]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25137938
LIPID MAPS ID:	LMPR0103700006
CHEBI ID:	51460
MetaCyc ID:	CPD-9962
NP-MRD ID(NMR):	NP0022790
Plant Metabolite Hub(Pmhub):	MS000026237

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