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CHEBI:207304 - Kitacinnamycin G

ChEBI IDCHEBI:207304
ChEBI NameKitacinnamycin G
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H78N10O12
Net Charge0
Average Mass1071.287
Monoisotopic Mass1070.58007
SMILESC/C=C/c1ccccc1/C=C/C(=O)N[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C55H78N10O12/c1-12-18-36-21-16-17-22-37(36)23-24-42(67)61-48-34(10)77-55(76)39(25-30(2)3)60-52(73)46(32(6)7)62-44(69)29-57-43(68)28-58-51(72)45(31(4)5)63-50(71)40(26-35-19-14-13-15-20-35)65(11)54(75)47(33(8)9)64-49(70)38(27-41(56)66)59-53(48)74/h12-24,30-34,38-40,45-48H,25-29H2,1-11H3,(H2,56,66)(H,57,68)(H,58,72)(H,59,74)(H,60,73)(H,61,67)(H,62,69)(H,63,71)(H,64,70)/b18-12+,24-23+/t34-,38-,39+,40+,45-,46+,47+,48-/m1/s1
InChIKeyWZVJFWXQTVKYAX-AFPCMDACSA-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 G (CHEBI:207304) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(E)-N-[(3S,6S,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15,21-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-prop-1-enyl]phenyl]prop-2-enamide