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CHEBI:208244 - Sulfomycin III

ChEBI IDCHEBI:208244
ChEBI NameSulfomycin III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H50N16O16S2
Net Charge0
Average Mass1231.213
Monoisotopic Mass1230.30321
SMILESC=C(NC(=O)C(=C)NC(=O)C(=C)NC(=O)c1ccc2c(n1)-c1coc(n1)C(=C)NC(=O)C(=C)NC(=O)c1nc(oc1C)/C(=C/C)NC(=O)c1csc(n1)[C@@H](OC)NC(=O)c1nc(oc1C)/C(=C/CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)c1csc-2n1)C(N)=O
InChIInChI=1S/C53H50N16O16S2/c1-11-28-49-67-35(25(8)84-49)46(80)58-22(5)41(75)59-23(6)48-63-31(16-83-48)37-27(12-13-29(60-37)42(76)57-21(4)40(74)56-20(3)39(73)55-19(2)38(54)72)52-64-33(17-86-52)44(78)66-34(24(7)71)45(79)62-30(14-15-70)50-68-36(26(9)85-50)47(81)69-51(82-10)53-65-32(18-87-53)43(77)61-28/h11-14,16-18,24,34,51,70-71H,2-6,15H2,1,7-10H3,(H2,54,72)(H,55,73)(H,56,74)(H,57,76)(H,58,80)(H,59,75)(H,61,77)(H,62,79)(H,66,78)(H,69,81)/b28-11-,30-14-/t24-,34+,51-/m1/s1
InChIKeyKTTCPCJHFLBGGO-VCRNNKNOSA-N
Species of MetaboliteComponentSourceComments
Streptomyces viridochromogenes (ncbitaxon:1938) - PubMed (8968404)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Sulfomycin III (CHEBI:208244) is a peptide (CHEBI:16670)
IUPAC Name 
(14S,17Z,24R,31Z)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide
Manual XrefsDatabases
78438445ChemSpider