Met005296: Dehydrodicatechin A

Metabolite Information

Name

Dehydrodicatechin A

IUPAC Name

(8S,9R,16S,18S,27S)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

Molecular Formula

C30H24O12

Molecular Weight

576.5

Exact Mass

576.1267762

SMILES

C1C(C(OC2=C1C(=CC3=C2C4=CC(=O)C5(CC4(O3)C6C(O5)CC7=C(C=C(C=C7O6)O)O)O)O)C8=CC(=C(C=C8)O)O)O

InChIKey

XNGZKGIFXTWBFN-FVKXOKHWSA-N

InChI

InChI=1S/C30H24O12/c31-12-4-17(33)13-7-23-28(39-21(13)5-12)29-10-30(38,42-23)24(37)8-15(29)25-22(41-29)9-18(34)14-6-20(36)26(40-27(14)25)11-1-2-16(32)19(35)3-11/h1-5,8-9,20,23,26,28,31-36,38H,6-7,10H2/t20-,23-,26+,28-,29?,30-/m0/s1