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CHEBI:221164 - [D-Asp3,NMe-Ser7]MC-YHar

ChEBI IDCHEBI:221164
ChEBI Name[D-Asp3,NMe-Ser7]MC-YHar
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H74N10O14
Net Charge0
Average Mass1063.220
Monoisotopic Mass1062.53860
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
InChIInChI=1S/C52H74N10O14/c1-29(24-30(2)42(76-6)26-33-12-8-7-9-13-33)15-20-36-31(3)45(67)59-38(50(72)73)21-22-44(66)62(5)41(28-63)49(71)56-32(4)46(68)60-39(25-34-16-18-35(64)19-17-34)48(70)61-40(51(74)75)27-43(65)57-37(47(69)58-36)14-10-11-23-55-52(53)54/h7-9,12-13,15-20,24,30-32,36-42,63-64H,10-11,14,21-23,25-28H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,67)(H,60,68)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,29-24+/t30-,31-,32+,36-,37-,38+,39-,40+,41-,42-/m0/s1
InChIKeyWNQSOLDTHYPGPX-XAJRVOSRSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - PubMed (24614281)
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-Asp3,NMe-Ser7]MC-YHar (CHEBI:221164) is a peptide (CHEBI:16670)
IUPAC Name 
(2S,5R,8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid