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CHEBI:213949 - [Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RR

ChEBI IDCHEBI:213949
ChEBI Name[Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H71N13O13
Net Charge0
Average Mass1038.174
Monoisotopic Mass1037.52943
SMILESCC=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC(C)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIInChI=1S/C48H71N13O13/c1-6-31-42(67)55-25-40(65)58-34(15-11-21-54-48(51)52)44(69)61-36(46(72)73)24-39(64)57-33(14-10-20-53-47(49)50)43(68)59-32(28(4)41(66)60-35(45(70)71)18-19-38(63)56-31)17-16-26(2)22-27(3)37(74-29(5)62)23-30-12-8-7-9-13-30/h6-9,12-13,16-17,22,27-28,32-37H,10-11,14-15,18-21,23-25H2,1-5H3,(H,55,67)(H,56,63)(H,57,64)(H,58,65)(H,59,68)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+,31-6?/t27-,28-,32-,33-,34-,35+,36+,37-/m0/s1
InChIKeyKSYULEJYRAZDKO-DKIRLTFKSA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - PubMed (25675414)
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,Dhb7]MC-RR (CHEBI:213949) 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]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid