CHEBI:192062 - Isotheaflavin

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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 Isotheaflavin
ChEBI ID CHEBI:192062
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H24O12
Net Charge 0
Average Mass 564.499
Monoisotopic Mass 564.12678
InChI InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22+,28+,29+/m0/s1
InChIKey IPMYMEWFZKHGAX-XDPYCTQPSA-N
SMILES O1[C@@]([C@H](O)CC=2C1=CC(O)=CC2O)(C=3C4=CC([C@H]5OC=6C(C[C@@H]5O)=C(O)C=C(O)C6)=CC(=O)C(O)=C4C(O)=C(O)C3)[H]
Metabolite of Species Details
Populus trichocarpa (NCBI:txid3694) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Isotheaflavin (CHEBI:192062) is a catechin (CHEBI:23053)
IUPAC Name
3,4,5-trihydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one
Manual Xref Database
103883010 ChemSpider
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