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CHEBI:218691 - BMY-28160

ChEBI IDCHEBI:218691
ChEBI NameBMY-28160
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H90N12O12
Net Charge0
Average Mass1087.375
Monoisotopic Mass1086.68012
SMILESCCC(C)C1CC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O1
InChIInChI=1S/C53H90N12O12/c1-11-32(10)41-26-42(67)57-34(17-20-54)46(69)64-43(30(6)7)51(74)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)65-44(31(8)9)52(75)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,74)(H,60,73)(H,61,68)(H,62,75)(H,63,72)(H,64,69)(H,65,70)/t32?,34-,35-,36-,37-,38-,39+,40-,41?,43-,44+/m0/s1
InChIKeyDTKPLFMHHIBZIK-UAFOARIASA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (6548738)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
BMY-28160 (CHEBI:218691) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6S,9R,12S,15S,18R,21S,24S,27S)-12,21,27-tris(2-aminoethyl)-18-benzyl-31-butan-2-yl-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
Manual XrefsDatabases
78438682ChemSpider