Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70847
Common Name:	Iresinin I
Systematic Name:	(2S)-5-[(2S,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxy-3-methyl-butanoyl]oxymethyl]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-indolin-1-ium-2-carboxylate
Synonyms:	C08550 [PubChem Synonyms]
Exact Mass:	870.2178 (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:	C36H42N2O23
InChIKey:	GTTSBGCXUNBAOH-ZQHVOMFASA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Betalains
ClassyFire subclass:	Betacyanins and derivatives
ClassyFire direct parent:	Betacyanins and derivatives
SMILES:	C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc3C[C@@H](C(=O)[O-])/[N+](=CC=C/4C=C(C(=O)O)N[C@@H](C4)C(=O)O)/c3cc2O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11953907
KEGG ID:	C08550
EPA CompTox DB:	DTXCID601322162
Plant Metabolite Hub(Pmhub):	MS000020003

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.