Calendoflavoside

Properties Image MNX_ID MNXM120090 reference hmdb:HMDB0037745 formula C28H32O16 global charge 0 mol weight 624.548 InChIKey QHLKSZBFIJJREC-UHFFFAOYSA-N InChI InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3 SMILES COC1=C(O)C=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=C1 MNX internals InChI (mnx) InChI=1/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9?,16?,18?,19?,21?,22?,23?,26?,27?,28? SMILES (mnx) [CH3:1][CH:9]1[CH:18]([OH:33])[CH:21]([OH:36])[CH:23]([OH:38])[CH:27]([O:44][CH:26]2[CH:22]([OH:37])[CH:19]([OH:34])[CH:16]([CH2:8][OH:29])[O:42][CH:28]2[O:43][C:25]2=[C:24]([C:10]3=[CH:5][C:14]([O:39][CH3:2])=[C:12]([OH:31])[CH:4]=[CH:3]3)[O:41][C:15]3=[CH:7][C:11]([OH:30])=[CH:6][C:13]([OH:32])=[C:17]3[C:20]2=[O:35])[O:40]1

Parent-child relations graph

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