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CHEBI:214201 - [D-Asp3,Ser7]MC-E(OMe)E(OMe)

ChEBI IDCHEBI:214201
ChEBI Name[D-Asp3,Ser7]MC-E(OMe)E(OMe)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H67N7O17
Net Charge0
Average Mass1002.085
Monoisotopic Mass1001.45934
SMILESCOC(=O)CC[C@@H]1NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=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)NC1=O
InChIInChI=1S/C47H67N7O17/c1-25(21-26(2)36(69-5)22-29-11-9-8-10-12-29)13-14-30-27(3)41(60)53-33(46(65)66)15-18-37(56)50-35(24-55)45(64)48-28(4)42(61)52-32(17-20-40(59)71-7)44(63)54-34(47(67)68)23-38(57)49-31(43(62)51-30)16-19-39(58)70-6/h8-14,21,26-28,30-36,55H,15-20,22-24H2,1-7H3,(H,48,64)(H,49,57)(H,50,56)(H,51,62)(H,52,61)(H,53,60)(H,54,63)(H,65,66)(H,67,68)/b14-13+,25-21+/t26-,27-,28+,30-,31-,32-,33+,34+,35-,36-/m0/s1
InChIKeyZPWBUZCVOZVOLS-FTHMBYDKSA-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)
[D-Asp3,Ser7]MC-E(OMe)E(OMe) (CHEBI:214201) is a peptide (CHEBI:16670)
IUPAC Name 
(2S,5R,8S,11R,15S,18S,19S,22R)-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis(3-methoxy-3-oxopropyl)-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid