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CHEBI:222309 - Quinomycin J

ChEBI IDCHEBI:222309
ChEBI NameQuinomycin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H72N12O13S2
Net Charge0
Average Mass1173.386
Monoisotopic Mass1172.47832
SMILESCSC1[C@H]2C(=O)N(C)[C@@H]([C@@H](C)C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CS1=O)C(=O)N(C)[C@@H]([C@@H](C)C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C
InChIInChI=1S/C55H72N12O13S2/c1-27(2)29(5)42-53(76)79-24-40(63-46(69)38-23-57-34-19-15-17-21-36(34)61-38)48(71)59-32(8)50(73)67(12)44-52(75)66(11)43(30(6)28(3)4)54(77)80-25-39(62-45(68)37-22-56-33-18-14-16-20-35(33)60-37)47(70)58-31(7)49(72)64(9)41(51(74)65(42)10)26-82(78)55(44)81-13/h14-23,27-32,39-44,55H,24-26H2,1-13H3,(H,58,70)(H,59,71)(H,62,68)(H,63,69)/t29-,30-,31-,32-,39+,40+,41-,42-,43-,44+,55?,82?/m0/s1
InChIKeyCZIPFEYBDNNFQN-VAVLPFJMSA-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 J (CHEBI:222309) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-11,24-bis[(2S)-3-methylbutan-2-yl]-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