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CHEBI:227199 - Bacitracin E

ChEBI IDCHEBI:227199
ChEBI NameBacitracin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H97N17O16S
Net Charge0
Average Mass1380.639
Monoisotopic Mass1379.70199
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CSC([C@@H](N)C(C)C)=N1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCCCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2cncn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC1=O)C(C)C
InChIInChI=1S/C63H97N17O16S/c1-31(2)23-40(73-60(94)45-29-97-63(78-45)49(66)32(3)4)55(89)72-39(19-20-47(82)83)54(88)79-50(33(5)6)61(95)68-22-13-12-17-37-52(86)70-38(18-14-21-64)53(87)80-51(34(7)8)62(96)77-41(24-35-15-10-9-11-16-35)56(90)74-42(25-36-28-67-30-69-36)57(91)76-44(27-48(84)85)59(93)75-43(26-46(65)81)58(92)71-37/h9-11,15-16,28,30-34,37-45,49-51H,12-14,17-27,29,64,66H2,1-8H3,(H2,65,81)(H,67,69)(H,68,95)(H,70,86)(H,71,92)(H,72,89)(H,73,94)(H,74,90)(H,75,93)(H,76,91)(H,77,96)(H,79,88)(H,80,87)(H,82,83)(H,84,85)/t37-,38+,39+,40-,41+,42-,43-,44+,45-,49-,50-,51-/m0/s1
InChIKeyZJMVHDNOCAUOCL-GMSINAEZSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (7730158)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Bacitracin E (CHEBI:227199) is a peptide (CHEBI:16670)
IUPAC Name 
(4R)-4-[[(2S)-2-[[(4R)-2-[(1S)-1-amino-2-methylpropyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-8-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
78436204ChemSpider