Epitheaflagallin 3-O-gallate

CAS Registry Number®

102067-92-5
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CAS Name

Epitheaflagallin 3-O-gallate

Molecular Formula

C27H20O13

Molecular Mass

552.44

Cite this Page

Epitheaflagallin 3-O-gallate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=102067-92-5 (retrieved 2024-05-17) (CAS RN: 102067-92-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C27H20O13/c28-12-6-14(29)13-8-20(40-27(38)11-4-15(30)22(34)16(31)5-11)26(39-19(13)7-12)10-1-9-2-18(33)24(36)25(37)21(9)23(35)17(32)3-10/h1-7,20,26,28-31,33-34,36-37H,8H2,(H,32,35)/t20-,26-/m1/s1

InChIKey

InChIKey=CMGRMMSVGCHWOK-FQRUVTKNSA-N

SMILES

O(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC=5C(C(=O)C(O)=C4)=C(O)C(O)=C(O)C5

Canonical SMILES

O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C=4C(O)=C(O)C(O)=CC4C3)C5=CC(O)=C(O)C(O)=C5

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(2,3,4,6-tetrahydroxy-5-oxo-5H-benzocyclohepten-8-yl)-2H-1-benzopyran-3-yl ester
  • Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(2,3,4,6-tetrahydroxy-5-oxo-5H-benzocyclohepten-8-yl)-2H-1-benzopyran-3-yl ester, (2R-cis)-
  • Epitheaflagallin 3-O-gallate

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