EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:197811 - Thiomuracin D

ChEBI IDCHEBI:197811
ChEBI NameThiomuracin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H52N14O10S6
Net Charge0
Average Mass1309.555
Monoisotopic Mass1308.23151
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](Cc2ccccc2)NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc-3n2)n1)C(=O)O
InChIInChI=1S/C59H52N14O10S6/c1-6-26(2)44-58-71-42(25-88-58)56-67-38(21-85-56)46-33(16-17-34(63-46)54-69-39(23-86-54)49(78)61-27(3)47(76)62-28(4)59(82)83)53-68-40(22-84-53)51(80)65-37(20-43(60)75)57-73-45(29(5)89-57)52(81)66-36(19-30-10-8-7-9-11-30)55-70-41(24-87-55)50(79)64-35(48(77)72-44)18-31-12-14-32(74)15-13-31/h7-17,21-26,35-37,44,74H,3-4,6,18-20H2,1-2,5H3,(H2,60,75)(H,61,78)(H,62,76)(H,64,79)(H,65,80)(H,66,81)(H,72,77)(H,82,83)/t26-,35-,36-,37-,44-/m0/s1
InChIKeyOIOXWWLGLKSVSC-NADDLBBTSA-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 D (CHEBI:197811) is a peptide (CHEBI:16670)
IUPAC Name 
2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-benzyl-35-[(2S)-butan-2-yl]-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
78436279ChemSpider