CHEBI:192902 - Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate

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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 Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate
ChEBI ID CHEBI:192902
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H36O19
Net Charge 0
Average Mass 772.665
Monoisotopic Mass 772.18508
InChI InChI=1S/C36H36O19/c37-11-23-29(46)32(49)35(55-25(44)6-2-13-1-4-15(39)16(40)7-13)34(52-23)27-19(43)10-22-26(30(27)47)18(42)9-21(51-22)14-3-5-20(17(41)8-14)53-36-33(50)31(48)28(45)24(12-38)54-36/h1-10,23-24,28-29,31-41,43,45-50H,11-12H2/b6-2+/t23?,24?,28-,29-,31+,32+,33?,34+,35?,36-/m1/s1
InChIKey QWGBDMJTBSBVRW-JAXNDVECSA-N
SMILES O1[C@](C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H]
Metabolite of Species Details
Cryptomeria (NCBI:txid3368) Found in needle (BTO:0000917). of strain Cryptomeria fortunei Hooibrenk See: MetaboLights Study
ChEBI Ontology
Outgoing Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate (CHEBI:192902) is a flavonoids (CHEBI:72544)
Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate (CHEBI:192902) is a glycoside (CHEBI:24400)
IUPAC Name
[(2S,4S,5S)-2-[5,7-dihydroxy-2-[3-hydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xrefs Databases
24843588 ChemSpider
LMPK12110550 LIPID MAPS
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