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CHEBI:214307 - [Asp3, Dha7 ] MC-YA

ChEBI IDCHEBI:214307
ChEBI Name[Asp3, Dha7 ] MC-YA
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H61N7O13
Net Charge0
Average Mass932.041
Monoisotopic Mass931.43274
SMILESC=C1NC(=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](C)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C47H61N7O13/c1-25(21-26(2)38(67-7)23-31-11-9-8-10-12-31)13-18-34-27(3)41(58)52-35(46(63)64)19-20-39(56)48-28(4)42(59)50-30(6)44(61)53-36(22-32-14-16-33(55)17-15-32)45(62)54-37(47(65)66)24-40(57)49-29(5)43(60)51-34/h8-18,21,26-27,29-30,34-38,55H,4,19-20,22-24H2,1-3,5-7H3,(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,54,62)(H,63,64)(H,65,66)/b18-13+,25-21+/t26-,27-,29-,30+,34-,35+,36-,37+,38-/m0/s1
InChIKeyMGAZKNAKSAZXDT-QKQRECLSSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - PubMed (16442634)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Asp3, Dha7 ] MC-YA (CHEBI:214307) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,15,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid