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CHEBI:205047 - Bacitracin D1

ChEBI IDCHEBI:205047
ChEBI NameBacitracin D1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC64H99N17O16S
Net Charge0
Average Mass1394.666
Monoisotopic Mass1393.71764
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(C)C)NC(=O)[C@@H](CCCN)NC1=O
InChIInChI=1S/C64H99N17O16S/c1-9-35(8)52(81-55(89)40(20-21-48(83)84)73-56(90)41(24-32(2)3)74-61(95)46-30-98-64(79-46)50(67)33(4)5)62(96)69-23-14-13-18-38-53(87)71-39(19-15-22-65)54(88)80-51(34(6)7)63(97)78-42(25-36-16-11-10-12-17-36)57(91)75-43(26-37-29-68-31-70-37)58(92)77-45(28-49(85)86)60(94)76-44(27-47(66)82)59(93)72-38/h10-12,16-17,29,31-35,38-46,50-52H,9,13-15,18-28,30,65,67H2,1-8H3,(H2,66,82)(H,68,70)(H,69,96)(H,71,87)(H,72,93)(H,73,90)(H,74,95)(H,75,91)(H,76,94)(H,77,92)(H,78,97)(H,80,88)(H,81,89)(H,83,84)(H,85,86)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,46-,50-,51-,52-/m0/s1
InChIKeyIJPFKEXOOCEJSM-NXISNYNLSA-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 D1 (CHEBI:205047) 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-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-oxopentan-2-yl]amino]-5-oxopentanoic acid
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