Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53215
Common Name:	Herbimycin
Systematic Name:	(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
RefMet Name:	Herbimycin
Synonyms:	Antibiotic Tan 420F; Herbimycin A [PubChem Synonyms]
Exact Mass:	574.2890 (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:	C30H42N2O9
InChIKey:	MCAHMSDENAOJFZ-BVXDHVRPSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Macrolactams [C0000064]
ClassyFire subclass:	Macrolactams [C0000064]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C/C/1=C\C=C/[C@@H]([C@H](/C(=C/[C@H](C)[C@H]([C@H](C[C@H](C)[C@H](C2=CC(=O)C=C(C2=O)NC1=O)OC)OC)OC)/C)OC(=O)N)OC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5311102
CHEBI ID:	5674
KEGG ID:	C11225
Natural Products Atlas ID:	NP003301
Plant Metabolite Hub(Pmhub):	MS000022178

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