Pterocaryanin B

Properties Image MNX_ID MNXM130069 reference chebi:168109 formula C27H22O18 global charge 0 mol weight 634.455 InChIKey XFEDUHVHOZXTGB-UHFFFAOYSA-N InChI InChI=1S/C27H22O18/c28-5-13-21(43-24(38)6-1-9(29)16(33)10(30)2-6)22-23(27(41)42-13)45-26(40)8-4-12(32)18(35)20(37)15(8)14-7(25(39)44-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-37,41H,5H2 SMILES O=C(OC1C(CO)OC(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC21)C1=CC(O)=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C27H22O18/c28-5-13-21(43-24(38)6-1-9(29)16(33)10(30)2-6)22-23(27(41)42-13)45-26(40)8-4-12(32)18(35)20(37)15(8)14-7(25(39)44-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-37,41H,5H2/t13?,21?,22?,23?,27? SMILES (mnx) [CH:1]1=[C:6]([C:24](=[O:38])[O:43][CH:21]2[CH:13]([CH2:5][OH:28])[O:42][CH:27]([OH:41])[CH:23]3[CH:22]2[O:44][C:25](=[O:39])[C:7]2=[CH:3][C:11]([OH:31])=[C:17]([OH:34])[C:19]([OH:36])=[C:14]2[C:15]2=[C:8]([CH:4]=[C:12]([OH:32])[C:18]([OH:35])=[C:20]2[OH:37])[C:26](=[O:40])[O:45]3)[CH:2]=[C:10]([OH:30])[C:16]([OH:33])=[C:9]1[OH:29]

Parent-child relations graph

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