Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	117520
Common Name:	Tanzawaic acid F
Systematic Name:	(4R,4aS,5S,6S,8aR)-5-[(1E,3E)-4-carboxybuta-1,3-dienyl]-4,6-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	304.1675 (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:	C18H24O4
InChIKey:	CTZUNMXSKIMIEE-GNUZFWQPSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty acids and conjugates
ClassyFire direct parent:	Medium-chain fatty acids
SMILES:	C[C@H]1C=C[C@H]2CC(C[C@@H](C)[C@@H]2[C@H]1/C=C/C=C/C(=O)O)C(=O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21775855
Natural Products Atlas ID:	NPA001721
Marine Natural Products DB:	CMNPD10918
Plant Metabolite Hub(Pmhub):	MS000113455

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.