EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:69052 - Thiocoraline

ChEBI IDCHEBI:69052
ChEBI NameThiocoraline
Stars
DefinitionA natural product found in Verrucosispeciesra species and Micromonospora marina.
Last Modified8 October 2014
DownloadsMolfile
FormulaC48H56N10O12S6
Net Charge0
Average Mass1157.436
Monoisotopic Mass1156.24034
SMILESCSC[C@@H]1C(=O)SC[C@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N(C)[C@@H]2CSSC[C@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@@H](NC(=O)c1nc3ccccc3cc1O)CSC(=O)[C@@H](CSC)N(C)C2=O
InChIInChI=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
InChIKeyUPGGKUQISSWRJJ-XLTUSUNSSA-N
Species of MetaboliteComponentSourceComments
Verrucosispeciesra (ncbitaxon:84593) - PubMed (21923106) Isolated from the sponge Chondrilla caribensis f. caribensis(FLK-10-4-24) Strain: WMMA107
Micromonospora marina (ncbitaxon:307120) - PubMed (21923106)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thiocoraline (CHEBI:69052) is a peptide (CHEBI:16670)
Synonym  Source
thiocoraline AChEBI
Manual XrefsDatabases
C15727KEGG COMPOUND
C00016361KNApSAcK
Registry NumbersSources
CAS:173046-02-1KEGG COMPOUND
Citations