Castacrenin F

Properties Image MNX_ID MNXM120326 reference hmdb:HMDB0031894 formula C55H30O33 global charge 0 mol weight 1218.812 InChIKey MLTBCPQCBQEVMT-UHFFFAOYSA-N InChI InChI=1S/C55H30O33/c56-10-1-6-15(33(64)29(10)60)16-7(2-11(57)30(61)34(16)65)51(77)84-44-14(5-82-49(6)75)83-50(76)8-3-12(58)31(62)35(66)17(8)19-26-20(37(68)41(72)36(19)67)21-27-22(39(70)42(73)38(21)69)25(47(87-53(27)79)48(44)88-54(26)80)23-28-24-18-9(52(78)85-46(24)43(74)40(23)71)4-13(59)32(63)45(18)86-55(28)81/h1-4,14,25,44,47-48,56-74H,5H2 SMILES O=C1OC2=C3C4=C(OC(=O)C3=C(C3C5=C6C(=O)OC3C3OC(=O)C7=C(C(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC7COC(=O)C8=C(C(O)=C(O)C(O)=C8)C8=C(C=C(O)C(O)=C8O)C(=O)OC73)C6=C(O)C(O)=C5O)C(O)=C2O)C(O)=C(O)C=C14 MNX internals InChI (mnx) InChI=1/C55H30O33/c56-10-1-6-15(33(64)29(10)60)16-7(2-11(57)30(61)34(16)65)51(77)84-44-14(5-82-49(6)75)83-50(76)8-3-12(58)31(62)35(66)17(8)19-26-20(37(68)41(72)36(19)67)21-27-22(39(70)42(73)38(21)69)25(47(87-53(27)79)48(44)88-54(26)80)23-28-24-18-9(52(78)85-46(24)43(74)40(23)71)4-13(59)32(63)45(18)86-55(28)81/h1-4,14,25,44,47-48,56-74H,5H2/t14?,25?,44?,47?,48? SMILES (mnx) [CH:1]1=[C:6]2[C:15](=[C:33]([OH:64])[C:29]([OH:60])=[C:10]1[OH:56])[C:16]1=[C:7]([CH:2]=[C:11]([OH:57])[C:30]([OH:61])=[C:34]1[OH:65])[C:51](=[O:77])[O:84][CH:44]1[CH:14]([CH2:5][O:82][C:49]2=[O:75])[O:83][C:50](=[O:76])[C:8]2=[CH:3][C:12]([OH:58])=[C:31]([OH:62])[C:35]([OH:66])=[C:17]2[C:19]2=[C:26]3[C:20](=[C:37]([OH:68])[C:41]([OH:72])=[C:36]2[OH:67])[C:21]2=[C:27]4[C:22](=[C:39]([OH:70])[C:42]([OH:73])=[C:38]2[OH:69])[CH:25]([C:23]2=[C:40]([OH:71])[C:43]([OH:74])=[C:46]5[C:24]6=[C:28]2[C:55](=[O:81])[O:86][C:45]2=[C:18]6[C:9](=[CH:4][C:13]([OH:59])=[C:32]2[OH:63])[C:52](=[O:78])[O:85]5)[CH:47]([CH:48]1[O:88][C:54]3=[O:80])[O:87][C:53]4=[O:79]

Parent-child relations graph

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