Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70340
Common Name:	Amphibine B
Systematic Name:	(2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(2Z,6S,9S,10S)-10-isopropyl-6-[(1S)-1-methylpropyl]-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]propanamide
RefMet Name:	Amphibine B
Synonyms:	C09998 [PubChem Synonyms]
Exact Mass:	665.3577 (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:	C39H47N5O5
InChIKey:	BZXBQQGSSIQELG-HVQQJYASSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Oligopeptides [C0004831]
SMILES:	CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N/C=C\c1ccc(cc1)O2)NC(=O)[C@H](Cc1ccccc1)N(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281582
KEGG ID:	C09998
EPA CompTox DB:	DTXCID401321370
Plant Metabolite Hub(Pmhub):	MS000021206

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