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CHEBI:214178 - [Dha7]MC-EE(OMe)

ChEBI IDCHEBI:214178
ChEBI Name[Dha7]MC-EE(OMe)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H65N7O16
Net Charge0
Average Mass984.070
Monoisotopic Mass983.44878
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](CCC(=O)OC)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C47H65N7O16/c1-24(22-25(2)35(69-7)23-30-12-10-9-11-13-30)14-15-31-26(3)40(59)53-34(46(65)66)16-19-36(55)48-28(5)42(61)49-29(6)43(62)52-32(17-20-37(56)57)45(64)54-39(47(67)68)27(4)41(60)51-33(44(63)50-31)18-21-38(58)70-8/h9-15,22,25-27,29,31-35,39H,5,16-21,23H2,1-4,6-8H3,(H,48,55)(H,49,61)(H,50,63)(H,51,60)(H,52,62)(H,53,59)(H,54,64)(H,56,57)(H,65,66)(H,67,68)/b15-14+,24-22+/t25-,26-,27-,29+,31-,32-,33-,34+,35-,39+/m0/s1
InChIKeyJOQXNOGRNWPZHJ-AFNORIDRSA-N
Species of MetaboliteComponentSourceComments
Anabaena (ncbitaxon:1163) - DOI (10.1021/tx970120t)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Dha7]MC-EE(OMe) (CHEBI:214178) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8-(2-carboxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-(3-methoxy-3-oxopropyl)-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid