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CHEBI:197945 - Thiomuracin A

ChEBI IDCHEBI:197945
ChEBI NameThiomuracin A
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]([C@@H](C)C2CO2)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/C59H50N14O12S6/c1-24(40-18-85-40)42-57-70-39(23-90-57)55-66-35(19-87-55)44-31(14-15-32(63-44)54-68-36(21-88-54)49(79)61-25(2)47(77)62-26(3)59(83)84)53-67-37(20-86-53)51(81)65-34(17-41(60)75)56-73-43(27(4)91-56)52(82)72-45(46(76)29-8-6-5-7-9-29)58-69-38(22-89-58)50(80)64-33(48(78)71-42)16-28-10-12-30(74)13-11-28/h5-15,19-24,33-34,40,42,45-46,74,76H,2-3,16-18H2,1,4H3,(H2,60,75)(H,61,79)(H,62,77)(H,64,80)(H,65,81)(H,71,78)(H,72,82)(H,83,84)/t24-,33-,34-,40?,42-,45-,46+/m0/s1
InChIKeyZNNAUCGMAFZTIY-JVLMLHMMSA-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 A (CHEBI:197945) is a peptide (CHEBI:16670)
IUPAC Name 
2-[[1-hydroxy-2-[[hydroxy-[2-[(18S,25S,32S,35S)-16,23,30,33-tetrahydroxy-18-(2-hydroxy-2-iminoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-35-[(1R)-1-(oxiran-2-yl)ethyl]-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),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl]methylidene]amino]prop-2-enylidene]amino]prop-2-enoic acid
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