CHEBI:69052 - Thiocoraline

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ChEBI Name Thiocoraline
ChEBI ID CHEBI:69052
Definition A natural product found in Verrucosispeciesra species and Micromonospora marina.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C48H56N10O12S6
Net Charge 0
Average Mass 1157.40800
Monoisotopic Mass 1156.24034
InChI InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+/m0/s1
InChIKey UPGGKUQISSWRJJ-XLTUSUNSSA-N
SMILES CSC[C@H]1N(C)C(=O)[C@H]2CSSC[C@@H](N(C)C(=O)CNC(=O)[C@H](CSC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)[C@H](CSC)C(=O)SC[C@H](NC(=O)c1nc3ccccc3cc1O)C(=O)NCC(=O)N2C
Metabolite of Species Details
Micromonospora marina (NCBI:txid307120) See: PubMed
Verrucosispeciesra (NCBI:txid84593) Isolated from the sponge Chondrilla caribensis f. caribensis(FLK-10-4-24) of strain WMMA107 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 )
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ChEBI Ontology
Outgoing Thiocoraline (CHEBI:69052) is a peptide (CHEBI:16670)
Synonym Source
thiocoraline A ChEBI
Manual Xrefs Databases
C00016361 KNApSAcK
C15727 KEGG COMPOUND
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Registry Number Type Source
173046-02-1 CAS Registry Number KEGG COMPOUND
Citation Waiting for Citations Type Source
21923106 PubMed citation Europe PMC
Last Modified
08 October 2014
General Comment
2014-10-17 Suggested Classification: ISA:peptide(CHEBI:16670); ISA:quinolines(CHEBI:26513); ISA:N-acyl-amino acid(CHEBI:51569); ISA:keratan 6'-sulfate(CHEBI:18331); ISA:azamacrocycle(CHEBI:52898); ISA:hydroxyquinoline(CHEBI:38774); ISA:pyridinemonocarboxylic acid(CHEBI:26420); ISA:aromatic carboxylic acid(CHEBI:33859); ISA:aralkylamine(CHEBI:18000); ISA:benzenoid aromatic compound(CHEBI:33836); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:thiocarboxylic ester(CHEBI:26959); ISA:enol(CHEBI:33823); ISA:carboxamide(CHEBI:37622); ISA:tertiary amine(CHEBI:32876); ISA:lactam(CHEBI:24995); ISA:polyol(CHEBI:26191); ISA:organic disulfide(CHEBI:35489); ISA:organonitrogen compound(CHEBI:35352); ISA:carboxylic acid(CHEBI:33575); ISA:organosulfur compound(CHEBI:33261); ISA:aliphatic sulfide(CHEBI:22327); ISA:aromatic alcohol(CHEBI:33854); ISA:carbonyl compound(CHEBI:36586);