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CHEBI:220321 - Keramamide B

ChEBI IDCHEBI:220321
ChEBI NameKeramamide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H77BrN10O12
Net Charge0
Average Mass1138.172
Monoisotopic Mass1136.49058
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](O)[C@@H](C)CC)C(C)CC)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2c(Br)nc3ccc(O)cc23)NC(=O)/C=C\c2coc(n2)[C@H](CC)NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C54H77BrN10O12/c1-9-15-37(61-50(73)43(29(7)10-2)64-51(74)44(68)30(8)11-3)48(71)62-38-16-13-22-56-47(70)40(26-34-33-25-32(66)19-20-36(33)59-46(34)55)58-42(67)21-18-31-27-77-53(57-31)35(12-4)60-52(75)45(69)39(24-28(5)6)63-49(72)41-17-14-23-65(41)54(38)76/h18-21,25,27-30,35,37-41,43-44,59,66,68H,9-17,22-24,26H2,1-8H3,(H,56,70)(H,58,67)(H,60,75)(H,61,73)(H,62,71)(H,63,72)(H,64,74)/b21-18-/t29?,30-,35-,37-,38-,39-,40-,41-,43-,44-/m0/s1
InChIKeyVYASPLJSUYWMDN-AHOCAZPXSA-N
Species of MetaboliteComponentSourceComments
Candidatus Entotheonella factor (ncbitaxon:1429438) - PubMed (24476823)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Keramamide B (CHEBI:220321) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-N-[(2S)-1-[[(2S,6S,9S,15S,21S,24Z)-21-[(2-bromo-5-hydroxy-1H-indol-3-yl)methyl]-2-ethyl-6-(2-methylpropyl)-4,5,8,14,20,23-hexaoxo-28-oxa-3,7,13,19,22,29-hexazatricyclo[24.2.1.09,13]nonacosa-1(29),24,26-trien-15-yl]amino]-1-oxopentan-2-yl]-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylpentanamide