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CHEBI:199144 - GE37468 A

ChEBI IDCHEBI:199144
ChEBI NameGE37468 A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H52N14O12S5
Net Charge0
Average Mass1309.486
Monoisotopic Mass1308.24927
SMILESC=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)C2C(C)CC(O)N2C(=O)C(Cc2ccc(O)cc2)NC(=O)C2CSC(=N2)C(Cc2ccccc2)NC(=O)c2csc(n2)C(CC(N)=O)NC(=O)c2nc-3oc2C)n1)C(=O)O
InChIInChI=1S/C59H52N14O12S5/c1-25-16-43(76)73-46(25)57-71-41(24-90-57)56-67-37(20-86-56)45-32(14-15-33(63-45)53-68-38(21-87-53)48(78)61-26(2)47(77)62-27(3)59(83)84)52-72-44(28(4)85-52)51(81)65-35(19-42(60)75)55-70-39(22-89-55)49(79)64-34(17-29-8-6-5-7-9-29)54-69-40(23-88-54)50(80)66-36(58(73)82)18-30-10-12-31(74)13-11-30/h5-15,20-22,24-25,34-36,40,43,46,74,76H,2-3,16-19,23H2,1,4H3,(H2,60,75)(H,61,78)(H,62,77)(H,64,79)(H,65,81)(H,66,80)(H,83,84)
InChIKeyAABZZWPMCAZHFC-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies ATCC 55365 (ncbitaxon:1073998) - PubMed (8557573)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
GE37468 A (CHEBI:199144) is a peptide (CHEBI:16670)
IUPAC Name 
2-[2-[[2-[26-(2-amino-2-oxoethyl)-19-benzyl-9-hydroxy-12-[(4-hydroxyphenyl)methyl]-7,30-dimethyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33(38),34,36,39-dodecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
Manual XrefsDatabases
17293811ChemSpider