EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:201848 - Adda-D-Glu(gamma)-Mdhb-D-MeAsp(beta)-L-Arg-OH

ChEBI IDCHEBI:201848
ChEBI NameAdda-D-Glu(gamma)-Mdhb-D-MeAsp(beta)-L-Arg-OH
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H62N8O11
Net Charge0
Average Mass842.992
Monoisotopic Mass842.45380
SMILESC=CC(C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N(C)C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C)[C@@H](N)/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC
InChIInChI=1S/C41H62N8O11/c1-8-31(37(54)48-34(40(58)59)26(5)36(53)47-30(39(56)57)15-12-20-45-41(43)44)49(6)38(55)29(18-19-33(50)51)46-35(52)25(4)28(42)17-16-23(2)21-24(3)32(60-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-32,34H,1,12,15,18-20,22,42H2,2-7H3,(H,46,52)(H,47,53)(H,48,54)(H,50,51)(H,56,57)(H,58,59)(H4,43,44,45)/b17-16+,23-21+/t24-,25-,26-,28-,29+,30-,31?,32-,34+/m0/s1
InChIKeyBPYZNWNSSMCXAU-JDTMAKLZSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - DOI (10.1016/s0040-4039(00)61500-9)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Adda-D-Glu(gamma)-Mdhb-D-MeAsp(beta)-L-Arg-OH (CHEBI:201848) is a peptide (CHEBI:16670)
IUPAC Name 
(2R,3S)-2-[2-[[(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-4-carboxybutanoyl]-methylamino]but-3-enoylamino]-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-4-oxobutanoic acid
Manual XrefsDatabases
78440115ChemSpider