Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71234
Common Name:	Protorifamycin I
Systematic Name:	2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
RefMet Name:	Protorifamycin I
Synonyms:	C12246 [PubChem Synonyms]
Exact Mass:	639.3043 (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:	C35H45NO10
InChIKey:	DWSNNJANRGBGNU-SMGNAMCTSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Macrolactams [C0000064]
ClassyFire subclass:	Macrolactams [C0000064]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C[C@H]1/C=C/C=C(/C)\C(=O)NC2=CC(=O)c3c(cc(C)c(c3C(=O)/C(=C/[C@H](CO)[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]1O)O)O)O)/C)O)C2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	46173797
KEGG ID:	C12246
Plant Metabolite Hub(Pmhub):	MS000022959

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