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CHEBI:220667 - [D-Asp3,DMAdda5]MC-RR

ChEBI IDCHEBI:220667
ChEBI Name[D-Asp3,DMAdda5]MC-RR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H71N13O12
Net Charge0
Average Mass1010.164
Monoisotopic Mass1009.53451
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](CCCN=C(N)N)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/C47H71N13O12/c1-25(22-26(2)36(61)23-30-12-8-7-9-13-30)16-17-31-27(3)39(64)58-34(44(69)70)18-19-38(63)60(6)29(5)41(66)54-28(4)40(65)57-33(15-11-21-53-47(50)51)43(68)59-35(45(71)72)24-37(62)55-32(42(67)56-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,26-28,31-36,61H,5,10-11,14-15,18-21,23-24H2,1-4,6H3,(H,54,66)(H,55,62)(H,56,67)(H,57,65)(H,58,64)(H,59,68)(H,69,70)(H,71,72)(H4,48,49,52)(H4,50,51,53)/b17-16+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1
InChIKeySZNUVOZIIWMKCN-KSLDGVDMSA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - PubMed (12511503)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[D-Asp3,DMAdda5]MC-RR (CHEBI:220667) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-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