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CHEBI:218961 - 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetic acid

ChEBI IDCHEBI:218961
ChEBI Name2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H36N6O17
Net Charge0
Average Mass764.654
Monoisotopic Mass764.21369
SMILESCOC1C(O)C(n2ccc(=O)nc2=O)OC1C(OC1OC(C(=O)Nc2ccc(C(O)C(O)C(=O)N/C=C/C(=O)NCC(=O)O)cc2)=CC(O)C1O)C(N)=O
InChIInChI=1S/C31H36N6O17/c1-51-23-22(46)29(37-9-7-17(40)36-31(37)50)53-24(23)25(26(32)47)54-30-20(44)14(38)10-15(52-30)27(48)35-13-4-2-12(3-5-13)19(43)21(45)28(49)33-8-6-16(39)34-11-18(41)42/h2-10,14,19-25,29-30,38,43-46H,11H2,1H3,(H2,32,47)(H,33,49)(H,34,39)(H,35,48)(H,41,42)(H,36,40,50)/b8-6+
InChIKeyVBBNZRFTJQHBFV-SOFGYWHQSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsisspecies SANK 60206 (ncbitaxon:1642649) - PubMed (18057698)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetic acid (CHEBI:218961) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetic acid
Manual XrefsDatabases
78444198ChemSpider