CHEBI:192033 - 2'',6''-Di-O-acetylisoorientin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 2'',6''-Di-O-acetylisoorientin
ChEBI ID CHEBI:192033
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H24O13
Net Charge 0
Average Mass 532.454
Monoisotopic Mass 532.12169
InChI InChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3/t18?,21-,23+,24+,25?/m1/s1
InChIKey JBEPAVBUODEETF-ONWWWSHHSA-N
SMILES O1[C@](C(OC(=O)C)[C@@H](O)[C@H](O)C1COC(=O)C)(C2=C(O)C3=C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)C=C2O)[H]
Metabolite of Species Details
Populus trichocarpa (NCBI:txid3694) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing 2'',6''-Di-O-acetylisoorientin (CHEBI:192033) is a C-glycosyl compound (CHEBI:20857)
2'',6''-Di-O-acetylisoorientin (CHEBI:192033) is a flavonoids (CHEBI:72544)
IUPAC Name
[(3S,4S,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
Manual Xrefs Databases
24843518 ChemSpider
LMPK12110480 LIPID MAPS
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