Marvin 03211316412D 41 44 0 0 0 0 999 V2000 -3.9958 0.4708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9958 -0.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2838 -0.7625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5718 -0.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5718 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 0.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8579 -0.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7097 -0.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7115 0.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 -0.7698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4324 -1.5969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2774 -2.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9949 -1.6024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9981 -0.7764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2838 -0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 -0.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 -0.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -2.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 -2.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -3.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -2.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 -4.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -2.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -5.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 -5.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 -5.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 -0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 -0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 0.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 0.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0009 0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 0 0 0 2 10 1 1 0 0 0 19 21 1 1 0 0 0 3 4 1 0 0 0 0 21 22 1 0 0 0 0 1 11 1 6 0 0 0 22 23 1 0 0 0 0 4 5 1 0 0 0 0 18 24 1 6 0 0 0 6 12 1 1 0 0 0 17 25 1 1 0 0 0 5 6 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 16 27 1 6 0 0 0 26 28 1 0 0 0 0 12 14 2 0 0 0 0 26 29 2 0 0 0 0 4 7 1 1 0 0 0 28 30 2 0 0 0 0 15 8 1 1 0 0 0 30 31 1 0 0 0 0 15 16 1 0 0 0 0 31 32 2 0 0 0 0 1 2 1 0 0 0 0 32 33 1 0 0 0 0 7 8 1 0 0 0 0 33 34 2 0 0 0 0 34 28 1 0 0 0 0 1 6 1 0 0 0 0 23 35 2 0 0 0 0 3 9 1 6 0 0 0 35 36 1 0 0 0 0 2 3 1 0 0 0 0 36 37 2 0 0 0 0 15 20 1 0 0 0 0 37 38 1 0 0 0 0 16 17 1 0 0 0 0 38 39 2 0 0 0 0 39 23 1 0 0 0 0 17 18 1 0 0 0 0 37 40 1 0 0 0 0 18 19 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEBI:66588 > locoracemoside B > An O-acyl carbohydrate consisting of 6-O-β-D-glucopyranuronosyl-β-D-glucopyranose attached to a 4-methoxybenzyl and a benzoyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. > 3 > 3'-O-benzoyl-6'-O-beta-glucuronopyranosyl- 1'-O-p-methoxybenzyl-beta-D-glucopyranoside > 4-methoxybenzyl 3-O-benzoyl-6-O-beta-D-glucopyranuronosyl-beta-D-glucopyranoside > C27H32O14 > 580.53460 > 580.17921 > 0 > COc1ccc(CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)cc1 > InChI=1S/C27H32O14/c1-36-15-9-7-13(8-10-15)11-37-27-21(32)22(40-25(35)14-5-3-2-4-6-14)17(28)16(39-27)12-38-26-20(31)18(29)19(30)23(41-26)24(33)34/h2-10,16-23,26-32H,11-12H2,1H3,(H,33,34)/t16-,17-,18+,19+,20-,21-,22+,23+,26-,27-/m1/s1 > VHIOJRIABYFBNA-LRYVTLDSSA-N $$$$