EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221019 - [Asp3,DMAdda5]MC-RY

ChEBI IDCHEBI:221019
ChEBI Name[Asp3,DMAdda5]MC-RY
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H68N10O13
Net Charge0
Average Mass1017.151
Monoisotopic Mass1016.49673
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)Cc2ccccc2)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C50H68N10O13/c1-27(23-28(2)40(62)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)58-37(48(70)71)20-21-42(64)60(6)31(5)45(67)54-30(4)44(66)57-36(13-10-22-53-50(51)52)46(68)59-39(49(72)73)26-41(63)55-38(47(69)56-35)24-33-15-17-34(61)18-16-33/h7-9,11-12,14-19,23,28-30,35-40,61-62H,5,10,13,20-22,24-26H2,1-4,6H3,(H,54,67)(H,55,63)(H,56,69)(H,57,66)(H,58,65)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b19-14+,27-23+/t28-,29-,30+,35-,36-,37+,38-,39+,40-/m0/s1
InChIKeyZNQSNIUNDKWLHS-XEHWMUBVSA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - PubMed (23531156)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Asp3,DMAdda5]MC-RY (CHEBI:221019) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[(4-hydroxyphenyl)methyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid