EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213919 - [Gly1,D-Asp3,Dhb7]MC-LHar

ChEBI IDCHEBI:213919
ChEBI Name[Gly1,D-Asp3,Dhb7]MC-LHar
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H72N10O12
Net Charge0
Average Mass981.162
Monoisotopic Mass980.53312
SMILESC/C=C1\NC(=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)NC(=O)[C@H](CCCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O
InChIInChI=1S/C48H72N10O12/c1-8-32-43(63)52-26-41(61)55-36(22-27(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-12-13-21-51-48(49)50)44(64)56-33(30(6)42(62)57-35(46(66)67)19-20-39(59)53-32)18-17-28(4)23-29(5)38(70-7)24-31-14-10-9-11-15-31/h8-11,14-15,17-18,23,27,29-30,33-38H,12-13,16,19-22,24-26H2,1-7H3,(H,52,63)(H,53,59)(H,54,60)(H,55,61)(H,56,64)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,28-23+,32-8-/t29-,30-,33-,34-,35+,36-,37+,38-/m0/s1
InChIKeyHPNBXNCKNWSRPX-LVTGHLQPSA-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,Dhb7]MC-LHar (CHEBI:213919) is a peptide (CHEBI:16670)
IUPAC Name 
(2Z,8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid