Putranjivain A

Properties Image MNX_ID MNXM130096 reference hmdb:HMDB0033638 formula C46H36O31 global charge 0 mol weight 1084.763 InChIKey KCGMOSICDALEEK-UHFFFAOYSA-N InChI InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-17(51)26(56)30(22)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2 SMILES O=C(OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC3C2OC(=O)C24CC5(O)OC6(OCC(O)C6O)C2OC2(O)C4C4=C(C=C(O)C(O)=C4OC52O)C(=O)OC13)C1=CC(O)=C(O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-17(51)26(56)30(22)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2/t18?,19?,29?,31?,32?,33?,34?,39?,40?,42?,43?,44?,45?,46? SMILES (mnx) [CH:1]1=[C:9]([C:35](=[O:60])[O:74][CH:39]2[CH:32]3[CH:31]4[CH:29]([CH:19]([CH2:7][O:68][C:36](=[O:61])[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:62])[O:71]4)[O:70]2)[O:73][C:41](=[O:64])[C:42]24[CH2:8][C:43]5([OH:65])[C:46]6([OH:67])[C:45]([OH:66])([CH:33]2[C:22]2=[C:30]([C:26]([OH:56])=[C:17]([OH:51])[CH:5]=[C:12]2[C:38](=[O:63])[O:72]3)[O:75]6)[O:76][CH:40]4[C:44]2([CH:34]([OH:59])[CH:18]([OH:52])[CH2:6][O:69]2)[O:77]5)[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