CHEBI:220367 - Kitacinnamycin B

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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 B
ChEBI ID CHEBI:220367
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C68H98N10O24
Net Charge 0
Average Mass 1439.578
Monoisotopic Mass 1438.67554
InChI InChI=1S/C68H98N10O24/c1-11-35(8)52-65(96)78(10)42(26-37-17-13-12-14-18-37)61(92)76-50(33(4)5)62(93)71-28-47(83)70-29-48(84)75-51(34(6)7)63(94)73-41(25-32(2)3)66(97)98-36(9)53(64(95)72-40(27-45(69)81)60(91)77-52)74-46(82)23-21-38-19-15-16-20-39(38)22-24-49(85)101-68-59(57(89)55(87)44(31-80)100-68)102-67-58(90)56(88)54(86)43(30-79)99-67/h12-24,32-36,40-44,50-59,67-68,79-80,86-90H,11,25-31H2,1-10H3,(H2,69,81)(H,70,83)(H,71,93)(H,72,95)(H,73,94)(H,74,82)(H,75,84)(H,76,92)(H,77,91)/b23-21+,24-22+/t35-,36-,40-,41+,42+,43+,44-,50-,51-,52+,53-,54+,55-,56-,57+,58+,59-,67?,68+/m1/s1
InChIKey MLBOLIDHGFRDRP-WNKVDCOHSA-N
SMILES O=C1O[C@@H]([C@@H](NC(=O)/C=C/C2=C(C=CC=C2)/C=C/C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3OC4O[C@H]([C@H](O)[C@H]([C@@H]4O)O)CO)O)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)CC5=CC=CC=C5)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 B (CHEBI:220367) is a cyclodepsipeptide (CHEBI:35213)