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CHEBI:200169 - Thiomuracin B

ChEBI IDCHEBI:200169
ChEBI NameThiomuracin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H52N14O12S6
Net Charge0
Average Mass1341.553
Monoisotopic Mass1340.22134
SMILESC=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)C(C)O)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/C59H52N14O12S6/c1-24(27(4)74)42-57-70-40(23-90-57)55-66-36(19-87-55)44-32(15-16-33(63-44)54-68-37(21-88-54)49(80)61-25(2)47(78)62-26(3)59(84)85)53-67-38(20-86-53)51(82)65-35(18-41(60)76)56-73-43(28(5)91-56)52(83)72-45(46(77)30-9-7-6-8-10-30)58-69-39(22-89-58)50(81)64-34(48(79)71-42)17-29-11-13-31(75)14-12-29/h6-16,19-24,27,34-35,42,45-46,74-75,77H,2-3,17-18H2,1,4-5H3,(H2,60,76)(H,61,80)(H,62,78)(H,64,81)(H,65,82)(H,71,79)(H,72,83)(H,84,85)/t24-,27?,34-,35-,42-,45-,46+/m0/s1
InChIKeyAESYHMPUIGHGIN-ZFQJESHOSA-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 B (CHEBI:200169) is a peptide (CHEBI:16670)
IUPAC Name 
2-[[1-hydroxy-2-[[hydroxy-[2-[(18S,25S,32S,35S)-16,23,30,33-tetrahydroxy-35-[(2R)-3-hydroxybutan-2-yl]-18-(2-hydroxy-2-iminoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-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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