CHEBI:197945 - Thiomuracin A

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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 A
ChEBI ID CHEBI:197945
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C59H50N14O12S6
Net Charge 0
Average Mass 1339.500
Monoisotopic Mass 1338.20569
InChI InChI=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
InChIKey ZNNAUCGMAFZTIY-JVLMLHMMSA-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](C4OC4)C)C5=NC(C6=NC(C7=C(C8=NC(C(N[C@H]2CC(=O)N)=O)=CS8)C=CC(=N7)C=9SC=C(N9)C(=O)NC(C(=O)NC(C(=O)O)=C)=C)=CS6)=CS5)CC%10=CC=C(O)C=C%10)[C@H](O)C%11=CC=CC=C%11
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 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
Manual Xref Database
78436298 ChemSpider
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