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CHEBI:214124 - [Gly1,D-Asp3,ADMAdda5]MC-LR

ChEBI IDCHEBI:214124
ChEBI Name[Gly1,D-Asp3,ADMAdda5]MC-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H70N10O13
Net Charge0
Average Mass995.145
Monoisotopic Mass994.51238
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)=O)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C48H70N10O13/c1-26(2)21-36-45(66)57-37(47(69)70)24-39(60)53-34(15-12-20-51-48(49)50)44(65)55-33(17-16-27(3)22-28(4)38(71-31(7)59)23-32-13-10-9-11-14-32)29(5)42(63)56-35(46(67)68)18-19-41(62)58(8)30(6)43(64)52-25-40(61)54-36/h9-11,13-14,16-17,22,26,28-29,33-38H,6,12,15,18-21,23-25H2,1-5,7-8H3,(H,52,64)(H,53,60)(H,54,61)(H,55,65)(H,56,63)(H,57,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,27-22+/t28-,29-,33-,34-,35+,36-,37+,38-/m0/s1
InChIKeyBUNWICSOQSWSFW-HPRKGSLFSA-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,ADMAdda5]MC-LR (CHEBI:214124) is a peptide (CHEBI:16670)
IUPAC Name 
(8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-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