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CHEBI:214111 - [Gly1,D-Asp3]MC-LR

ChEBI IDCHEBI:214111
ChEBI Name[Gly1,D-Asp3]MC-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H70N10O12
Net Charge0
Average Mass967.135
Monoisotopic Mass966.51747
SMILESC=C1C(=O)NCC(=O)N[C@@H](CC(C)C)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](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C47H70N10O12/c1-26(2)21-35-44(64)56-36(46(67)68)24-38(58)52-33(15-12-20-50-47(48)49)43(63)54-32(17-16-27(3)22-28(4)37(69-8)23-31-13-10-9-11-14-31)29(5)41(61)55-34(45(65)66)18-19-40(60)57(7)30(6)42(62)51-25-39(59)53-35/h9-11,13-14,16-17,22,26,28-29,32-37H,6,12,15,18-21,23-25H2,1-5,7-8H3,(H,51,62)(H,52,58)(H,53,59)(H,54,63)(H,55,61)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,27-22+/t28-,29-,32-,33-,34+,35-,36+,37-/m0/s1
InChIKeyUHGAEMBYJRDQQV-JQHMHAMLSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - DOI (10.1128/AEM.01243-08)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Gly1,D-Asp3]MC-LR (CHEBI:214111) is a peptide (CHEBI:16670)
IUPAC Name 
(8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid