Ketcher 10051815052D 1 1.00000 0.00000 0 33 36 0 1 0 999 V2000 -1.9661 2.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 2.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -1.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -0.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 2.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 0.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -1.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -2.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 -2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -0.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 -1.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 0.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -0.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -1.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1001 -2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -2.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 0.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 1 14 1 0 0 0 13 2 1 0 0 0 2 4 2 0 0 0 5 3 1 0 0 0 3 4 1 0 0 0 16 4 1 0 0 0 5 6 1 0 0 0 26 16 1 0 0 0 16 7 1 0 0 0 7 9 1 0 0 0 10 8 1 0 0 0 9 11 1 0 0 0 10 9 2 0 0 0 20 10 1 0 0 0 20 21 2 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 19 13 1 0 0 0 14 13 2 0 0 0 18 14 1 0 0 0 18 15 1 0 0 0 15 19 1 0 0 0 16 17 1 6 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 2 28 1 0 0 0 7 29 1 6 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 6 26 1 0 0 0 8 33 2 0 0 0 M END > CHEBI:141643 > 3-O-acetyl-4'-O-demethylpapaveroxine > A benzylisoquinoline alkaloid that is 8-hydroxy-2-methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinoline which is substituted at the 1-pro-R position by an (acetyloxy)(2-formyl-3,4-dimethoxyphenyl)methyl group. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. > 3 > 4'-O-desmethyl-3-O-acetylpapaveroxine; 3-O-acetyl-4'-O-demethylpapaveroxine > (S)-(2-formyl-3,4-dimethoxyphenyl)[(5R)-4-hydroxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl acetate > C23H25NO8 > 443.447 > 443.15802 > 0 > C1=C2CCN([C@](C2=C(C=3OCOC13)O)([C@H](C=4C=CC(=C(C4C=O)OC)OC)OC(C)=O)[H])C > InChI=1S/C23H25NO8/c1-12(26)32-22(14-5-6-16(28-3)21(29-4)15(14)10-25)19-18-13(7-8-24(19)2)9-17-23(20(18)27)31-11-30-17/h5-6,9-10,19,22,27H,7-8,11H2,1-4H3/t19-,22+/m1/s1 > XKBBRFAPWMBHPG-KNQAVFIVSA-N > C21590 > CPD-14831 > 27378283; 29723437 $$$$