Marvin 11111016132D 28 31 0 0 0 0 999 V2000 13.3368 -7.4613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0580 -7.0459 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.0574 -6.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3439 -5.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0534 -10.0987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0534 -9.2898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7455 -10.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3568 -10.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7455 -8.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3398 -8.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7499 -11.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4492 -10.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6639 -10.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4492 -9.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7420 -8.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4385 -7.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0463 -7.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1315 -8.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6191 -7.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6263 -6.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9034 -7.4554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1863 -7.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1976 -6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4906 -5.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7682 -6.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7571 -7.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4682 -7.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6223 -7.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 6 0 0 0 6 9 1 0 0 0 0 6 10 1 6 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 12 14 1 0 0 0 0 1 10 1 0 0 0 0 19 20 2 0 0 0 0 20 4 1 0 0 0 0 3 4 1 0 0 0 0 22 21 1 0 0 0 0 21 19 1 0 0 0 0 20 23 1 0 0 0 0 1 19 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 5 7 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 26 27 2 0 0 0 0 27 22 1 0 0 0 0 1 28 1 6 0 0 0 M CHG 1 2 1 M END > CHEBI:58012 > strictosidine aglycone(1+) > Conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3. > 3 > strictosidine aglycone cation; strictosidine aglycone > (1S)-1-{[(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-ethenyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium > C21H25N2O4 > 369.43420 > 369.18088 > 1 > [H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O)OC=C2C(=O)OC)[NH2+]CCc2c1[nH]c1ccccc21 > InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1 > HXLWDALZXJIPSY-LPIRWUFSSA-O $$$$