Ketcher 01141805192D 1 1.00000 0.00000 0 43 48 0 1 0 999 V2000 6.2218 -37.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 -36.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -37.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 -36.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 -37.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -36.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -38.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -38.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 -39.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 -38.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -38.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2165 -38.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -38.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 -36.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8944 -37.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1150 -36.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2168 -37.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 -36.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 -35.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7183 -35.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2198 -34.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -34.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 -34.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 -34.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -34.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -34.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -34.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -33.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 -32.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 -31.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 -33.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -32.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 -33.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0821 -32.6415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7183 -33.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7152 -33.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2137 -32.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2137 -34.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2106 -34.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7152 -35.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3368 -35.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3088 -35.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6914 -35.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 6 0 0 1 14 1 1 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 22 21 1 1 0 0 21 35 2 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 31 2 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 1 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 40 41 2 0 0 0 41 42 1 0 0 0 22 43 1 6 0 0 1 18 1 0 0 0 M END > CHEBI:136609 > theaflavin > A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea. > 3 > theaflavine; 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one; 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one; 1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one; (-)-theaflavin > 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one > C29H24O12 > 564.495 > 564.12678 > 0 > [C@@]1(OC=2C=C(O)C=C(O)C2C[C@H]1O)([H])C3=CC(=O)C(=C4C(=C3)C([C@]5(OC=6C=C(O)C=C(O)C6C[C@H]5O)[H])=CC(O)=C4O)O > 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-/m1/s1 > IPMYMEWFZKHGAX-ZKSIBHASSA-N > 4670-05-7 > 25497520 > 4670-05-7 > C00009348 > Theaflavin > 26386739; 26851019; 27237789; 27756182; 27838465; 28190756; 28381812; 28639145; 28939421 $$$$