EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:214136 - [Gly1,D-Asp3]MC-RR

ChEBI IDCHEBI:214136
ChEBI Name[Gly1,D-Asp3]MC-RR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H71N13O12
Net Charge0
Average Mass1010.164
Monoisotopic Mass1009.53451
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@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C47H71N13O12/c1-26(22-27(2)36(72-6)23-30-12-8-7-9-13-30)16-17-31-28(3)40(64)58-34(44(68)69)18-19-39(63)60(5)29(4)41(65)54-25-38(62)56-33(15-11-21-53-47(50)51)43(67)59-35(45(70)71)24-37(61)55-32(42(66)57-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,27-28,31-36H,4,10-11,14-15,18-21,23-25H2,1-3,5-6H3,(H,54,65)(H,55,61)(H,56,62)(H,57,66)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,26-22+/t27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
InChIKeyXZTWPWTUTORJDG-XDZREONBSA-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-RR (CHEBI:214136) is a peptide (CHEBI:16670)
IUPAC Name 
(8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-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