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CHEBI:200656 - 22'-Deoxythiocoraline

ChEBI IDCHEBI:200656
ChEBI Name22'-Deoxythiocoraline
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H56N10O11S6
Net Charge0
Average Mass1141.437
Monoisotopic Mass1140.24543
SMILESCSCC1C(=O)SC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)c1ccc3ccccc3n1)CSC(=O)[C@H](CSC)N(C)C2=O
InChIInChI=1S/C48H56N10O11S6/c1-55-33-24-74-75-25-34(45(66)57(3)35(22-70-5)47(68)72-20-31(41(62)49-18-38(55)60)53-43(64)30-16-15-26-11-7-9-13-28(26)51-30)56(2)39(61)19-50-42(63)32(21-73-48(69)36(23-71-6)58(4)46(33)67)54-44(65)40-37(59)17-27-12-8-10-14-29(27)52-40/h7-17,31-36,59H,18-25H2,1-6H3,(H,49,62)(H,50,63)(H,53,64)(H,54,65)/t31-,32-,33+,34+,35+,36?/m1/s1
InChIKeyGEWULIBICXBUCB-SQWNXXRCSA-N
Species of MetaboliteComponentSourceComments
Verrucosisporaspecies (ncbitaxon:1871626) - PubMed (21736356)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
22'-Deoxythiocoraline (CHEBI:200656) is a oligopeptide (CHEBI:25676)
IUPAC Name 
3-hydroxy-N-[(1R,7S,14R,20S,24S)-2,12,15,25-tetramethyl-11,24-bis(methylsulanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
Manual XrefsDatabases
78440085ChemSpider