EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:214429 - [D-Leu1,D-MeO-Glu6,NMe-Ser7]MC-LR

ChEBI IDCHEBI:214429
ChEBI Name[D-Leu1,D-MeO-Glu6,NMe-Ser7]MC-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H84N10O13
Net Charge0
Average Mass1069.312
Monoisotopic Mass1068.62193
SMILESCOC(=O)[C@H]1CCC(=O)N(C)[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=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)N1
InChIInChI=1S/C53H84N10O13/c1-29(2)24-39-48(69)60-40(25-30(3)4)49(70)62-44(51(72)73)34(8)46(67)58-37(18-15-23-56-53(54)55)47(68)57-36(20-19-31(5)26-32(6)42(75-10)27-35-16-13-12-14-17-35)33(7)45(66)59-38(52(74)76-11)21-22-43(65)63(9)41(28-64)50(71)61-39/h12-14,16-17,19-20,26,29-30,32-34,36-42,44,64H,15,18,21-25,27-28H2,1-11H3,(H,57,68)(H,58,67)(H,59,66)(H,60,69)(H,61,71)(H,62,70)(H,72,73)(H4,54,55,56)/b20-19+,31-26+/t32-,33-,34-,36-,37-,38+,39+,40-,41-,42-,44+/m0/s1
InChIKeyCABXVCHSKOMXQY-OLDNHBKMSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (25641497)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[D-Leu1,D-MeO-Glu6,NMe-Ser7]MC-LR (CHEBI:214429) is a peptide (CHEBI:16670)
IUPAC Name 
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid