Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68049
Common Name:	Podolide
Systematic Name:	5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxo-1-naphthyl)-7-methyl-naphthalene-1,4-dione
RefMet Name:	Podolide
Synonyms:	AC1L40YO; CHEMBL465652; C09173; Podolactone B, 1,2-deepoxy-2,3-didehydro-3,15,16-trideoxy- [PubChem Synonyms]
Exact Mass:	330.1467 (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:	C19H22O5
InChIKey:	NGMZHPQMBVXJMC-LLFDHFTDSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Naphthopyrans
ClassyFire subclass:	Naphthopyrans
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	CC(C)[C@@H]1[C@]23C(=CC(=O)O1)[C@@]1(C)CC=C[C@@]4(C)[C@@H]1[C@@H](C2O3)OC4=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701074
CHEBI ID:	8279
KEGG ID:	C09173
Plant Metabolite Hub(Pmhub):	MS000020511

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.