Ketcher 07261711462D 1 1.00000 0.00000 0 32 36 0 1 0 999 V2000 7.5205 -3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 -4.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2973 -2.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2973 -1.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 -3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1317 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6861 -2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6861 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3261 -4.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1317 -3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1317 -1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9661 -2.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 -2.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9373 -3.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 -4.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9661 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6889 -2.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 -3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2973 -3.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5205 -4.9705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3261 -5.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -5.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1605 -5.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1893 -4.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1963 -4.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 -4.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 -5.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 -5.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9714 -5.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 1 9 1 1 0 0 3 2 1 0 0 0 11 2 1 0 0 0 2 23 1 1 0 0 7 3 1 0 0 0 31 3 1 0 0 0 6 4 1 0 0 0 8 4 1 0 0 0 4 22 1 6 0 0 7 5 2 0 0 0 15 5 1 0 0 0 13 6 1 0 0 0 10 6 1 0 0 0 17 7 1 0 0 0 12 8 1 0 0 0 14 8 1 0 0 0 8 16 1 6 0 0 10 9 1 0 0 0 12 11 1 0 0 0 11 24 1 6 0 0 11 27 1 1 0 0 12 28 1 1 0 0 18 13 1 0 0 0 18 14 2 0 0 0 20 15 2 0 0 0 19 16 1 0 0 0 21 17 2 0 0 0 21 20 1 0 0 0 29 21 1 0 0 0 25 24 2 0 0 0 26 24 1 0 0 0 32 26 1 0 0 0 30 29 1 0 0 0 M CHG 1 6 1 M END > CHEBI:58461 > 17-O-deacetylvindolinium > A vinca alkaloid cation that is the conjugate acid of 17-O-deacetylvindoline. > 3 > 4-O-deacetylvindoline; (2beta,3beta,4beta,5alpha,12beta,19alpha)-3,4-dihydroxy-16-methoxy-3-(methoxycarbonyl)-1-methyl-6,7-didehydroaspidospermidin-9-ium > methyl 3beta,4beta-dihydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-ium-3alpha-carboxylate > C23H31N2O5 > 415.504 > 415.22275 > 1 > [C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H] > InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22+,23-/m0/s1 > ZDKMPOJNYNVYLA-PEGGBQQISA-O $$$$