EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221042 - MC-RApa

ChEBI IDCHEBI:221042
ChEBI NameMC-RApa
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H72N10O12
Net Charge0
Average Mass981.162
Monoisotopic Mass980.53312
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](C(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/C48H72N10O12/c1-25(2)38-45(65)53-33(19-18-26(3)23-27(4)36(70-10)24-32-15-12-11-13-16-32)28(5)40(60)55-35(46(66)67)20-21-37(59)58(9)31(8)43(63)52-30(7)42(62)54-34(17-14-22-51-48(49)50)44(64)57-39(47(68)69)29(6)41(61)56-38/h11-13,15-16,18-19,23,25,27-30,33-36,38-39H,8,14,17,20-22,24H2,1-7,9-10H3,(H,52,63)(H,53,65)(H,54,62)(H,55,60)(H,56,61)(H,57,64)(H,66,67)(H,68,69)(H4,49,50,51)/b19-18+,26-23+/t27-,28-,29-,30+,33-,34-,35+,36-,38-,39+/m0/s1
InChIKeyJTVRQNBTJXUUHH-JKJOTVENSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (23567039)
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-RApa (CHEBI:221042) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-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-15-propan-2-yl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid