CHEBI:220397 - Kitacinnamycin J

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Kitacinnamycin J
ChEBI ID CHEBI:220397
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C56H80N10O13
Net Charge 0
Average Mass 1101.313
Monoisotopic Mass 1100.59063
InChI InChI=1S/C56H80N10O13/c1-11-34(8)48-55(77)66(10)41(27-36-18-13-12-14-19-36)51(73)64-46(32(4)5)52(74)59-29-44(70)58-30-45(71)63-47(33(6)7)53(75)61-40(26-31(2)3)56(78)79-35(9)49(54(76)60-39(28-42(57)68)50(72)65-48)62-43(69)24-23-38-21-16-15-20-37(38)22-17-25-67/h12-24,31-35,39-41,46-49,67H,11,25-30H2,1-10H3,(H2,57,68)(H,58,70)(H,59,74)(H,60,76)(H,61,75)(H,62,69)(H,63,71)(H,64,73)(H,65,72)/b22-17+,24-23+/t34-,35-,39-,40+,41+,46-,47-,48+,49-/m1/s1
InChIKey YXMKFRJORDVBJL-OTXGVODSSA-N
SMILES O=C1O[C@@H]([C@@H](NC(=O)/C=C/C2=C(C=CC=C2)/C=C/CO)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(NCC(NCC(N[C@@H](C(N[C@H]1CC(C)C)=O)C(C)C)=O)=O)=O)C(C)C)CC3=CC=CC=C3)C)[C@@H](CC)C)CC(=O)N)C
Metabolite of Species Details
Kitasatospora (NCBI:txid2063) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Kitacinnamycin J (CHEBI:220397) is a cyclodepsipeptide (CHEBI:35213)