Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70517
Common Name:	Resistomycin
Systematic Name:	(4Z,7E,9E,11E,15E,17E,19E)-22-[(5E,7E,9E)-2,11-dihydroxy-12-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxy-1,3-dimethyl-4-oxo-trideca-5,7,9-trienyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
RefMet Name:	Resistomycin
Synonyms:	Heliomycin; Geliomycin; Croceomycin; Geliomitsin; Itamycin [PubChem Synonyms]
Exact Mass:	376.0947 (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:	C22H16O6
InChIKey:	ABLACSIRCKEUOB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenanthrenes and derivatives [C0000025]
ClassyFire subclass:	Phenanthrols [C0003007]
ClassyFire direct parent:	Phenanthrols [C0003007]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc(c2c3c1c(cc1c3c3c(c(cc(c3C(=O)C1(C)C)O)O)C2=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135430323
KEGG ID:	C12080
Natural Products Atlas ID:	NP012022
NP-MRD ID(NMR):	NP0021808
Plant Metabolite Hub(Pmhub):	MS000022822

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