Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	64282
Common Name:	Gaudichaudiic acid I
Systematic Name:	(2E)-4-[(1S,3aR,5R,16aR)-6-ethoxy-8-hydroxy-3,3,10,13,13-pentamethyl-15-(2-methylbut-3-en-2-yl)-7,17-dioxo-3a,4,5,6,6a,7-hexahydro-3H,13H-1,5-methanofuro[3,4-g]isochromeno[4,3-b]xanthen-1-yl]-2-methylbut-2-enoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	670.3142 (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:	C40H46O9
InChIKey:	XRWTUHQDTBWRSS-AACCTTACSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzopyrans
ClassyFire subclass:	1-benzopyrans
ClassyFire direct parent:	Pyranoxanthones
SMILES:	C=CC(C)(C)c1c2c(c3cc(C)ccc3C(C)(C)O2)c(c2C(=O)C3C([C@H]4C[C@@H]5C(C)(C)O[C@](C/C=C(C)/C(=O)O)(C4=O)[C@]35Oc12)OCC)O
Studies:	-

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External database links:

PubChem CID:	10652060
CHEBI ID:	65953
Plant Metabolite Hub(Pmhub):	MS000105639

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.