EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:218147 - MC-WL

ChEBI IDCHEBI:218147
ChEBI NameMC-WL
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H72N8O12
Net Charge0
Average Mass1025.214
Monoisotopic Mass1024.52697
SMILESC=C1C(=O)N[C@H](C)C(=O)NC(Cc2cnc3ccccc23)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C54H72N8O12/c1-29(2)24-42-51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-43(27-37-28-55-40-19-15-14-18-38(37)40)52(69)61-46(54(72)73)33(6)48(65)59-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43?,44-,46+/m0/s1
InChIKeySTMJLSNDMMJCDL-VDMWLUSISA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - DOI (10.3390/md11083025)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
MC-WL (CHEBI:218147) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,11R,12S,15S,18S,19S,22R)-8-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-15-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Manual XrefsDatabases
78440395ChemSpider