macabarterin

Properties Image MNX_ID MNXM106369 reference chebi:66646 formula C46H38O32 global charge 0 mol weight 1102.778 InChIKey VISRMSOIXCRLBK-KEUKPHDASA-N InChI InChI=1S/C46H38O32/c47-13-1-9(2-14(48)23(13)53)35(59)77-39-32-31-29(19(72-39)7-70-36(60)10-3-15(49)24(54)27(57)20(10)21-11(37(61)73-31)4-16(50)25(55)28(21)58)75-41(63)42-8-43(64)34(18(52)6-71-43)76-40(42)44(65,66)46(68,69)45(67)33(42)22-12(38(62)74-32)5-17(51)26(56)30(22)78-45/h1-5,18-19,29,31-34,39-40,47-58,64-69H,6-8H2/t18-,19-,29-,31+,32-,33-,34+,39+,40+,42-,43+,45-/m1/s1 SMILES O=C(O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@H]1OC(=O)C1=C4C(=C(O)C(O)=C1)O[C@]1(O)[C@H]4[C@@]4(C[C@]5(O)OC[C@@H](O)[C@@H]5O[C@@H]4C(O)(O)C1(O)O)C(=O)O[C@@H]32)C1=CC(O)=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C46H38O32/c47-13-1-9(2-14(48)23(13)53)35(59)77-39-32-31-29(19(72-39)7-70-36(60)10-3-15(49)24(54)27(57)20(10)21-11(37(61)73-31)4-16(50)25(55)28(21)58)75-41(63)42-8-43(64)34(18(52)6-71-43)76-40(42)44(65,66)46(68,69)45(67)33(42)22-12(38(62)74-32)5-17(51)26(56)30(22)78-45/h1-5,18-19,29,31-34,39-40,47-58,64-69H,6-8H2/t18-,19-,29-,31+,32-,33-,34+,39+,40+,42-,43+,45-/m1/s1 SMILES (mnx) [CH:1]1=[C:9]([C:35](=[O:59])[O:77][C@H:39]2[C@H:32]3[C@@H:31]4[C@@H:29]([C@@H:19]([CH2:7][O:70][C:36](=[O:60])[C:10]5=[CH:3][C:15]([OH:49])=[C:24]([OH:54])[C:27]([OH:57])=[C:20]5[C:21]5=[C:11]([CH:4]=[C:16]([OH:50])[C:25]([OH:55])=[C:28]5[OH:58])[C:37](=[O:61])[O:73]4)[O:72]2)[O:75][C:41](=[O:63])[C@@:42]24[CH2:8][C@@:43]5([OH:64])[C@H:34]([C@H:18]([OH:52])[CH2:6][O:71]5)[O:76][C@@H:40]2[C:44]([OH:65])([OH:66])[C:46]([OH:68])([OH:69])[C@@:45]2([OH:67])[C@@H:33]4[C:22]4=[C:30]([C:26]([OH:56])=[C:17]([OH:51])[CH:5]=[C:12]4[C:38](=[O:62])[O:74]3)[O:78]2)[CH:2]=[C:14]([OH:48])[C:23]([OH:53])=[C:13]1[OH:47]

Parent-child relations graph

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