| Properties | Image |
|---|
| MNX_ID | MNXM10072 |
 |
| reference | metacycM:CPD-8954 |
| formula | C48H36O30 |
| global charge | 0 |
| mol weight | 1092.786 |
| InChIKey | ZYDLAYCPLOHXHH-YHNAUUMRSA-N |
| InChI | InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/t32-,39-,40+,41-,48+/m1/s1 |
| SMILES | O=C(OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/t32-,39-,40+,41-,48+/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[C:14]([C:42](=[O:66])[O:72][CH2:13][C@@H:32]2[C@@H:39]([O:75][C:44]([C:16]3=[CH:5][C:24]([OH:53])=[C:35]([OH:62])[C:25]([OH:54])=[CH:6]3)=[O:68])[C@H:40]([O:76][C:46]([C:19]3=[CH:11][C:30]([OH:59])=[C:38]([OH:65])[C:31]([O:73][C:43]([C:15]4=[CH:3][C:22]([OH:51])=[C:34]([OH:61])[C:23]([OH:52])=[CH:4]4)=[O:67])=[CH:12]3)=[O:70])[C@@H:41]([O:77][C:45]([C:17]3=[CH:7][C:26]([OH:55])=[C:36]([OH:63])[C:27]([OH:56])=[CH:8]3)=[O:69])[C@H:48]([O:78][C:47]([C:18]3=[CH:9][C:28]([OH:57])=[C:37]([OH:64])[C:29]([OH:58])=[CH:10]3)=[O:71])[O:74]2)[CH:2]=[C:21]([OH:50])[C:33]([OH:60])=[C:20]1[OH:49] |
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