Sambacolignoside

Properties Image MNX_ID MNXM130466 reference hmdb:HMDB0038933 formula C43H54O22 global charge 0 mol weight 922.883 InChIKey URBPIXMUXQEKHZ-DENHBWNVSA-N InChI InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+ SMILES C/C=C1/C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(OC23COC(C4=CC=C(O)C(OC)=C4)C2COC3C2=CC=C(O)C(OC)=C2)C(O)C(O)C1O MNX internals InChI (mnx) InChI=1/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+/t21?,23?,28?,29?,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?,43? SMILES (mnx) [CH3:1]/[CH:5]=[C:20]1\[CH:21]([CH2:12][C:30](=[O:47])[O:58][CH2:16][CH:29]2[CH:32]([OH:49])[CH:34]([OH:51])[CH:36]([OH:53])[CH:42]([O:65][C:43]34[CH2:17][O:61][CH:37]([C:18]5=[CH:10][C:26]([O:55][CH3:2])=[C:24]([OH:45])[CH:8]=[CH:6]5)[CH:23]3[CH2:15][O:59][CH:38]4[C:19]3=[CH:11][C:27]([O:56][CH3:3])=[C:25]([OH:46])[CH:9]=[CH:7]3)[O:63]2)[C:22]([C:39](=[O:54])[O:57][CH3:4])=[CH:14][O:60][CH:40]1[O:64][CH:41]1[CH:35]([OH:52])[CH:33]([OH:50])[CH:31]([OH:48])[CH:28]([CH2:13][OH:44])[O:62]1

Parent-child relations graph

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