dalnigrein 7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside

Properties Image MNX_ID MNXM8516 reference metacycM:CPD-9695 formula C30H36O16 global charge 0 mol weight 652.602 InChIKey OBZQFWQGMXWKEI-FNVGUSKRSA-N InChI InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24+,25-,26+,27-,28+,29+,30+/m0/s1 SMILES COC1=CC(OC)=C(C2=COC3=C(C=C(OC)C(O[C@@H]4O[C@@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C3)C2=O)C=C1OC MNX internals InChI (mnx) InChI=1/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24+,25-,26+,27-,28+,29+,30+/m0/s1 SMILES (mnx) [CH3:1][O:38][C:16]1=[CH:7][C:20]([O:41][CH3:4])=[C:18]([O:39][CH3:2])[CH:5]=[C:13]1[C:15]1=[CH:9][O:42][C:17]2=[CH:8][C:21]([O:45][C@H:28]3[C@H:26]([OH:35])[C@@H:25]([OH:34])[C@H:24]([OH:33])[C@H:22]([CH2:10][O:43][C@H:29]4[C@H:27]([OH:36])[C@:30]([CH2:11][OH:31])([OH:37])[CH2:12][O:44]4)[O:46]3)=[C:19]([O:40][CH3:3])[CH:6]=[C:14]2[C:23]1=[O:32]

Parent-child relations graph

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