Marvin 08051011362D 40 43 0 0 1 0 999 V2000 8.5640 -12.7968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8389 -12.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2964 -12.3755 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8425 -11.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 -12.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3000 -11.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 -11.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 -11.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3805 -12.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3805 -11.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 -12.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 -11.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0538 -13.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -15.4863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2917 -14.6617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5842 -15.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0036 -14.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5670 -14.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -15.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8802 -15.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 -14.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0001 -13.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7074 -13.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2846 -13.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4115 -13.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -16.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -13.8365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0036 -15.9038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0036 -16.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2892 -17.1412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5747 -16.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5747 -18.3786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5747 -19.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8604 -17.1412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1459 -16.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2892 -17.9661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0036 -18.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8604 -17.9661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1459 -18.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 -17.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 6 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 18 1 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 1 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 1 0 0 0 28 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 28 29 1 1 0 0 0 30 29 1 1 0 0 0 36 30 1 0 0 0 0 31 30 1 0 0 0 0 31 34 1 0 0 0 0 34 38 1 0 0 0 0 38 32 1 0 0 0 0 32 36 1 0 0 0 0 32 33 1 1 0 0 0 34 35 1 1 0 0 0 36 37 1 6 0 0 0 38 39 1 6 0 0 0 35 40 1 0 0 0 0 M CHG 1 3 1 M END > CHEBI:58091 > deacetylisoipecoside(1+) > The ammonium ion resulting from addition of a proton to the nitrogen of deacetylisoipecoside. > 3 > N-deacetylisoipecoside; deacetylisoipecoside cation > (2S,3R,4S)-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-3-ethenyl-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl beta-D-glucopyranoside > C25H34NO11 > 524.53760 > 524.21264 > 1 > [H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)[NH2+]CCc2cc(O)c(O)cc12 > InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 > MTAVTRZTGFLKSC-ONGZBVEHSA-O $$$$