Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42952
Common Name:	Bacitracin
Systematic Name:	(4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	1421.7489 (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:	C66H103N17O16S
InChIKey:	CLKOFPXJLQSYAH-ABRJDSQDSA-N
ClassyFire superclass:	Organic Polymers [C0003297]
ClassyFire class:	Polypeptides [C0003298]
ClassyFire subclass:	Polypeptides [C0003298]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	CC[C@H](C)[C@@H](C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O)N
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10909430
CHEBI ID:	774509
HMDB ID:	HMDB0014764
KEGG ID:	C15482
Chemspider ID:	9084687
Plant Metabolite Hub(Pmhub):	MS000004564

Calculated physicochemical properties (?):

Heavy Atoms:	100
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	31
van der Waals Molecular volume:	1372.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	530.87 Å2 molecule-1
Hydrogen Bond Donors:	17
Hydrogen Bond Acceptors:	18
logP:	2.46
Molar Refractivity:	376.85
Fraction sp3 Carbons:	0.64
sp3 Carbons:	42

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