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CHEBI:207447 - Thiomuracin I

ChEBI IDCHEBI:207447
ChEBI NameThiomuracin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H50N14O12S6
Net Charge0
Average Mass1339.537
Monoisotopic Mass1338.20569
SMILESC=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2[C@@H](C)C[C@H](O)N2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2csc(n2)[C@H]([C@H](O)c2ccccc2)NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc-3n2)n1)C(=O)O
InChIInChI=1S/C59H50N14O12S6/c1-24-16-41(76)73-45(24)57-70-39(23-90-57)54-66-35(19-87-54)43-31(14-15-32(63-43)53-68-36(21-88-53)48(79)61-25(2)47(78)62-26(3)59(84)85)52-67-37(20-86-52)49(80)64-33(18-40(60)75)55-72-42(27(4)91-55)51(82)71-44(46(77)29-8-6-5-7-9-29)56-69-38(22-89-56)50(81)65-34(58(73)83)17-28-10-12-30(74)13-11-28/h5-15,19-24,33-34,41,44-46,74,76-77H,2-3,16-18H2,1,4H3,(H2,60,75)(H,61,79)(H,62,78)(H,64,80)(H,65,81)(H,71,82)(H,84,85)/t24-,33-,34-,41-,44-,45-,46+/m0/s1
InChIKeyGHYHGSDPVCUKPA-DJDYGEKWSA-N
Species of MetaboliteComponentSourceComments
Nonomuraeaspecies (ncbitaxon:1883105) - PubMed (19338336)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thiomuracin I (CHEBI:207447) is a peptide (CHEBI:16670)
IUPAC Name 
2-[2-[[2-[(6S,7S,9S,12S,19S,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-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),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
Manual XrefsDatabases
78437336ChemSpider