Samarangenin B

Properties Image MNX_ID MNXM130463 reference hmdb:HMDB0039718 formula C44H32O22 global charge 0 mol weight 912.718 InChIKey OLBCNYLXXLYHAI-UHFFFAOYSA-N InChI InChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41-42,45-59H,10H2 SMILES O=C1OC2CC3=C(O)C=C(O)C(=C3OC2C2=CC(O)=C(O)C(O)=C2)C2C3=C(O)C=C(O)C=C3OC(C3=C(OC4=C(O)C(O)=CC1=C4)C(O)=C(O)C(O)=C3)C2OC(=O)C1=CC(O)=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41-42,45-59H,10H2/t29?,32?,38?,41?,42? SMILES (mnx) [CH:1]1=[C:12]([CH:38]2[CH:29]3[CH2:10][C:16]4=[C:18]([OH:46])[CH:11]=[C:20]([OH:48])[C:31](=[C:39]4[O:65]2)[CH:32]2[C:30]4=[C:19]([OH:47])[CH:7]=[C:15]([OH:45])[CH:8]=[C:27]4[O:62][CH:41]([C:17]4=[CH:9][C:26]([OH:54])=[C:36]([OH:58])[C:37]([OH:59])=[C:40]4[O:63][C:28]4=[CH:6][C:14](=[CH:5][C:25]([OH:53])=[C:35]4[OH:57])[C:43](=[O:60])[O:64]3)[CH:42]2[O:66][C:44]([C:13]2=[CH:3][C:23]([OH:51])=[C:34]([OH:56])[C:24]([OH:52])=[CH:4]2)=[O:61])[CH:2]=[C:22]([OH:50])[C:33]([OH:55])=[C:21]1[OH:49]

Parent-child relations graph

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