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CHEBI:205210 - Bacitracin B1

ChEBI IDCHEBI:205210
ChEBI NameBacitracin B1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC65H101N17O16S
Net Charge0
Average Mass1408.693
Monoisotopic Mass1407.73329
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC([C@@H](N)C(C)C)=N1)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@@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O
InChIInChI=1S/C65H101N17O16S/c1-9-35(7)52(81-56(90)41(21-22-49(84)85)74-57(91)42(25-33(3)4)75-62(96)47-31-99-65(80-47)51(68)34(5)6)63(97)70-24-15-14-19-39-54(88)72-40(20-16-23-66)55(89)82-53(36(8)10-2)64(98)79-43(26-37-17-12-11-13-18-37)58(92)76-44(27-38-30-69-32-71-38)59(93)78-46(29-50(86)87)61(95)77-45(28-48(67)83)60(94)73-39/h11-13,17-18,30,32-36,39-47,51-53H,9-10,14-16,19-29,31,66,68H2,1-8H3,(H2,67,83)(H,69,71)(H,70,97)(H,72,88)(H,73,94)(H,74,91)(H,75,96)(H,76,92)(H,77,95)(H,78,93)(H,79,98)(H,81,90)(H,82,89)(H,84,85)(H,86,87)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-/m0/s1
InChIKeyKKMIAJKJYONBLV-QTFUODODSA-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 B1 (CHEBI:205210) is a oligopeptide (CHEBI:25676)
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,3S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
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8278536ChemSpider