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CHEBI:222304 - Quinomycin I

ChEBI IDCHEBI:222304
ChEBI NameQuinomycin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H68N12O13S2
Net Charge0
Average Mass1145.332
Monoisotopic Mass1144.44702
SMILESCC[C@H](C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2CS(=O)C(SC)[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H]([C@@H](C)CC)N(C)C2=O
InChIInChI=1S/C53H68N12O13S2/c1-12-27(3)40-51(74)77-24-38(61-44(67)36-23-55-32-19-15-17-21-34(32)59-36)46(69)57-30(6)48(71)65(10)42-50(73)64(9)41(28(4)13-2)52(75)78-25-37(60-43(66)35-22-54-31-18-14-16-20-33(31)58-35)45(68)56-29(5)47(70)62(7)39(49(72)63(40)8)26-80(76)53(42)79-11/h14-23,27-30,37-42,53H,12-13,24-26H2,1-11H3,(H,56,68)(H,57,69)(H,60,66)(H,61,67)/t27-,28-,29-,30-,37+,38+,39-,40-,41-,42+,53?,80?/m0/s1
InChIKeyVHHJQOBJTHKUEY-GQPBGUONSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies HCCB11876 (ncbitaxon:1769457) - PubMed (30560938)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Quinomycin I (CHEBI:222304) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(1R,4S,7R,11S,14R,17S,20R,24S)-11,24-bis[(2S)-butan-2-yl]-2,4,12,15,17,25-hexamethyl-27-methylsulanyl-3,6,10,13,16,19,23,26,28-nonaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda4-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide