EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:214147 - [Gly1,D-Asp3,ADMAdda5]MC-RR

ChEBI IDCHEBI:214147
ChEBI Name[Gly1,D-Asp3,ADMAdda5]MC-RR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H71N13O13
Net Charge0
Average Mass1038.174
Monoisotopic Mass1037.52943
SMILESC=C1C(=O)NCC(=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](Cc2ccccc2)OC(C)=O)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C48H71N13O13/c1-26(22-27(2)37(74-30(5)62)23-31-12-8-7-9-13-31)16-17-32-28(3)41(66)59-35(45(70)71)18-19-40(65)61(6)29(4)42(67)55-25-39(64)57-34(15-11-21-54-48(51)52)44(69)60-36(46(72)73)24-38(63)56-33(43(68)58-32)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,27-28,32-37H,4,10-11,14-15,18-21,23-25H2,1-3,5-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,68)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+/t27-,28-,32-,33-,34-,35+,36+,37-/m0/s1
InChIKeyUBDNPCAZTHQJTO-KTRJARRNSA-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-RR (CHEBI:214147) 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]-1,19-dimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid