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CHEBI:222263 - Geninthiocin D

ChEBI IDCHEBI:222263
ChEBI NameGeninthiocin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H43N13O13S
Net Charge0
Average Mass993.973
Monoisotopic Mass993.28240
SMILESC=C1NC(=O)c2nc(oc2C)C(=C)NC(=O)[C@H](C(C)(C)O)NC(=O)C(=C)NC(=O)c2coc(n2)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2ccc(C(N)=O)nc2-c2coc(n2)C(=C)NC1=O
InChIInChI=1S/C44H43N13O13S/c1-10-23-42-53-26(14-69-42)35(62)46-17(3)34(61)57-31(44(8,9)67)39(66)49-19(5)41-56-29(21(7)70-41)38(65)47-16(2)33(60)48-18(4)40-52-25(13-68-40)30-22(11-12-24(50-30)32(45)59)43-54-27(15-71-43)36(63)55-28(20(6)58)37(64)51-23/h10-15,20,28,31,58,67H,2-5H2,1,6-9H3,(H2,45,59)(H,46,62)(H,47,65)(H,48,60)(H,49,66)(H,51,64)(H,55,63)(H,57,61)/b23-10-/t20-,28+,31-/m1/s1
InChIKeyRQDWIFYLACNRHL-ZUTXUWGQSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (30479394)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Geninthiocin D (CHEBI:222263) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(14S,17Z,27S)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-33-methyl-24,30,37,40-tetramethylidene-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,12,15,18(46),20,22,25,28,31(45),33,35,38,41(44)-octadecaene-4-carboxamide