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CHEBI:220367 - Kitacinnamycin B

ChEBI IDCHEBI:220367
ChEBI NameKitacinnamycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC68H98N10O24
Net Charge0
Average Mass1439.578
Monoisotopic Mass1438.67554
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC(=O)/C=C/c2ccccc2/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=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
InChIKeyMLBOLIDHGFRDRP-WNKVDCOHSA-N
Species of MetaboliteComponentSourceComments
Kitasatospora (ncbitaxon:2063) - DOI (10.1039/c9sc00815b)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Kitacinnamycin B (CHEBI:220367) is a cyclodepsipeptide (CHEBI:35213)