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CHEBI:223704 - Thiomuracin C

ChEBI IDCHEBI:223704
ChEBI NameThiomuracin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H52N14O11S6
Net Charge0
Average Mass1325.554
Monoisotopic Mass1324.22642
SMILESC=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)CC)NC(=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/C59H52N14O11S6/c1-6-25(2)42-57-70-40(24-89-57)55-66-36(20-86-55)44-32(16-17-33(63-44)54-68-37(22-87-54)49(79)61-26(3)47(77)62-27(4)59(83)84)53-67-38(21-85-53)51(81)65-35(19-41(60)75)56-73-43(28(5)90-56)52(82)72-45(46(76)30-10-8-7-9-11-30)58-69-39(23-88-58)50(80)64-34(48(78)71-42)18-29-12-14-31(74)15-13-29/h7-17,20-25,34-35,42,45-46,74,76H,3-4,6,18-19H2,1-2,5H3,(H2,60,75)(H,61,79)(H,62,77)(H,64,80)(H,65,81)(H,71,78)(H,72,82)(H,83,84)/t25-,34-,35-,42-,45-,46+/m0/s1
InChIKeyHYFKNYXPZWNEHM-BKLBWZGISA-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 C (CHEBI:223704) is a peptide (CHEBI:16670)
IUPAC Name 
2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2S)-butan-2-yl]-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
Manual XrefsDatabases
78437729ChemSpider