CHEBI:197811 - Thiomuracin D

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Thiomuracin D
ChEBI ID CHEBI:197811
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C59H52N14O10S6
Net Charge 0
Average Mass 1309.510
Monoisotopic Mass 1308.23151
InChI InChI=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
InChIKey OIOXWWLGLKSVSC-NADDLBBTSA-N
SMILES S1C2=NC(=C1C)C(=O)N[C@H](C=3SC=C(N3)C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C4=NC(C5=NC(C6=C(C7=NC(C(N[C@H]2CC(=O)N)=O)=CS7)C=CC(=N6)C=8SC=C(N8)C(=O)NC(C(=O)NC(C(=O)O)=C)=C)=CS5)=CS4)CC9=CC=C(O)C=C9)CC%10=CC=CC=C%10
Metabolite of Species Details
Nonomuraeaspecies (NCBI:txid1883105) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
78436279 ChemSpider
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