Mrv0541 02241223312D 63 71 0 0 0 0 999 V2000 -5.9333 4.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6478 4.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6478 3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 3.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 4.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 4.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 3.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 3.6229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7899 4.4479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0755 4.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 6.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 5.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 4.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 4.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 5.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 2.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3623 4.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 3.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 6.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 4.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 1.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 1.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 1.9348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 0.6973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3842 1.5223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6697 1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 3.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 1.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 -0.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9565 1.9348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 0.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 3.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 1.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7983 -1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7983 -2.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 -2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -2.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 -0.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 -2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 -2.1902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9404 -1.3652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2259 -0.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -0.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 -3.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 -0.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -2.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 0.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 -1.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 -0.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 6 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 4 17 1 0 0 0 0 2 18 1 0 0 0 0 9 19 1 6 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 28 27 1 0 0 0 0 27 26 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 6 0 0 0 34 32 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 33 37 2 0 0 0 0 25 38 1 0 0 0 0 23 39 1 0 0 0 0 30 40 1 6 0 0 0 37 41 1 0 0 0 0 36 42 1 0 0 0 0 63 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 63 47 1 0 0 0 0 48 47 1 0 0 0 0 47 46 2 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 6 0 0 0 54 52 2 0 0 0 0 52 55 1 0 0 0 0 53 54 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 53 57 2 0 0 0 0 45 58 1 0 0 0 0 43 59 1 0 0 0 0 50 60 1 1 0 0 0 57 61 1 0 0 0 0 56 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > FDB000108 > foodb > O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C(C1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3C1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O > InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37?,38?,39+,40+,41+,42+,43+/m0/s1 > MOJZMWJRUKIQGL-GUZXBWELSA-N > C45H38O18 > 866.7724 > 866.205814412 > 18 > 83.23802781458544 > 0 > 15 > 0 > 0 > (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol > 3.38 > 4.436383012 > -3.55 > 0 > 9 > 0 > 9.059902703530739 > 8.64013483499428 > -5.195437355996721 > 331.14 > 219.01630000000006 > 5 > 0 > 2.47e-01 g/l > (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol > 0 > FDB000108 > Procyanidin trimer EEC $$$$