EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:222382 - MC-RE

ChEBI IDCHEBI:222382
ChEBI NameMC-RE
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H70N10O14
Net Charge0
Average Mass1011.144
Monoisotopic Mass1010.50730
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCC(=O)O)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/C48H70N10O14/c1-25(23-26(2)36(72-8)24-31-13-10-9-11-14-31)16-17-32-27(3)40(62)56-35(46(68)69)18-20-37(59)58(7)30(6)43(65)52-29(5)42(64)55-33(15-12-22-51-48(49)50)45(67)57-39(47(70)71)28(4)41(63)54-34(44(66)53-32)19-21-38(60)61/h9-11,13-14,16-17,23,26-29,32-36,39H,6,12,15,18-22,24H2,1-5,7-8H3,(H,52,65)(H,53,66)(H,54,63)(H,55,64)(H,56,62)(H,57,67)(H,60,61)(H,68,69)(H,70,71)(H4,49,50,51)/b17-16+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,39+/m0/s1
InChIKeyKGCDSBLLONXKBZ-CGABAVKJSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (32272622)
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-RE (CHEBI:222382) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(2-carboxyethyl)-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid