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CHEBI:221863 - [Mdhb7]MC-LR

ChEBI IDCHEBI:221863
ChEBI Name[Mdhb7]MC-LR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H76N10O12
Net Charge0
Average Mass1009.216
Monoisotopic Mass1008.56442
SMILESCC=C1C(=O)N[C@H](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)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C50H76N10O12/c1-11-38-47(67)54-32(8)44(64)58-37(24-27(2)3)46(66)59-41(49(70)71)31(7)43(63)56-35(18-15-23-53-50(51)52)45(65)55-34(30(6)42(62)57-36(48(68)69)21-22-40(61)60(38)9)20-19-28(4)25-29(5)39(72-10)26-33-16-13-12-14-17-33/h11-14,16-17,19-20,25,27,29-32,34-37,39,41H,15,18,21-24,26H2,1-10H3,(H,54,67)(H,55,65)(H,56,63)(H,57,62)(H,58,64)(H,59,66)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-25+,38-11?/t29-,30-,31-,32+,34-,35-,36+,37-,39-,41+/m0/s1
InChIKeyZKRLHZKOFKCNKD-BNILPYKLSA-N
Species of MetaboliteComponentSourceComments
Nostoc (ncbitaxon:1177) - PubMed (2125813)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Mdhb7]MC-LR (CHEBI:221863) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid