Ketcher 07051616572D 1 1.00000 0.00000 0 30 32 0 1 0 999 V2000 8.5152 -6.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5278 -5.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4016 -5.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4207 -4.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5599 -3.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 -4.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6735 -5.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -5.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8252 -3.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5724 -2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2884 -3.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1427 -4.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0165 -3.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8774 -4.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0357 -2.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7508 -3.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7635 -2.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6118 -4.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3826 -8.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2502 -8.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1177 -8.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1177 -7.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2502 -6.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3826 -7.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0702 -6.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6585 -7.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0702 -8.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3797 -5.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7095 -5.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3595 -5.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 6 0 0 6 9 1 1 0 0 5 10 1 6 0 0 4 11 1 1 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 24 1 1 0 0 0 M END > CHEBI:91163 > 5-(6-O-malonyl-beta-D-glucosyloxy)-indole-3-carboxylic acid > An indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-β-D-glucosyloxy group. > 3 > 6-(Malonyl-GlcO)-I3CO2H > 5-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-1H-indole-3-carboxylic acid > C18H19NO11 > 425.344 > 425.09581 > 0 > O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(CC(=O)O)=O)C=2C=CC3=C(C2)C(=CN3)C(=O)O > InChI=1S/C18H19NO11/c20-12(21)4-13(22)28-6-11-14(23)15(24)16(25)18(30-11)29-7-1-2-10-8(3-7)9(5-19-10)17(26)27/h1-3,5,11,14-16,18-19,23-25H,4,6H2,(H,20,21)(H,26,27)/t11-,14-,15+,16-,18-/m1/s1 > WXIACXAKMZPXKX-AJZPPWIDSA-N > 25457500 $$$$