raucaffricine

Properties Image MNX_ID MNXM1371434 reference chebi:17400 formula C27H32N2O8 global charge 0 mol weight 512.559 InChIKey OSJPGOJPRNTSHP-ICYIRATMSA-N InChI InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1 SMILES C/C=C1/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N2[C@H]3C[C@@H]1C1[C@@H](OC(C)=O)[C@@]4(C[C@@H]12)C3=NC1=C4C=CC=C1 MNX internals InChI (mnx) InChI=1/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1 SMILES (mnx) [CH3:1]/[CH:3]=[C:12]1\[C@@H:13]2[CH2:8][C@H:16]3[C:23]4=[N:28][C:15]5=[CH:7][CH:5]=[CH:4][CH:6]=[C:14]5[C@:27]45[CH2:9][C@@H:17]([CH:19]2[C@H:24]5[O:35][C:11]([CH3:2])=[O:31])[N:29]3[C@@H:25]1[O:37][C@H:26]1[C@H:22]([OH:34])[C@@H:21]([OH:33])[C@H:20]([OH:32])[C@@H:18]([CH2:10][OH:30])[O:36]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0