| Properties | Image |
|---|
| MNX_ID | MNXM16844 |
 |
| reference | metacycM:CPD-8950 |
| formula | C82H58O52 |
| global charge | 0 |
| mol weight | 1875.314 |
| InChIKey | DPFDPBNAIOIBJC-YLVKXZTISA-N |
| InChI | InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-74(115)21-7-34(89)52(100)35(90)8-21)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-123-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-65)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)134-75(116)22-9-36(91)53(101)37(92)10-22)17-122-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-66)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 |
| SMILES | O=C(O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]4[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)O[C@@H]5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=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/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-74(115)21-7-34(89)52(100)35(90)8-21)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-123-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-65)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)134-75(116)22-9-36(91)53(101)37(92)10-22)17-122-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-66)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[C:18]([C:71](=[O:112])[O:129][C@H:67]2[C@H:65]3[C@@H:43]([CH2:16][O:123][C:77](=[O:118])[C:24]4=[CH:12][C:39]([OH:94])=[C:55]([OH:103])[C:60]([OH:108])=[C:46]4[C:48]4=[C:26]([CH:15]=[C:42]([O:124][C:64]5=[C:63]([OH:111])[C:57]([OH:105])=[C:41]([OH:96])[CH:14]=[C:27]5[C:80](=[O:121])[O:132][C@@H:70]5[C@@H:68]([O:130][C:72]([C:19]6=[CH:3][C:30]([OH:85])=[C:50]([OH:98])[C:31]([OH:86])=[CH:4]6)=[O:113])[C@H:66]6[C@@H:44]([CH2:17][O:122][C:76](=[O:117])[C:23]7=[CH:11][C:38]([OH:93])=[C:54]([OH:102])[C:59]([OH:107])=[C:45]7[C:47]7=[C:25]([CH:13]=[C:40]([OH:95])[C:56]([OH:104])=[C:61]7[OH:109])[C:78](=[O:119])[O:127]6)[O:126][C@H:82]5[O:134][C:75]([C:22]5=[CH:9][C:36]([OH:91])=[C:53]([OH:101])[C:37]([OH:92])=[CH:10]5)=[O:116])[C:58]([OH:106])=[C:62]4[OH:110])[C:79](=[O:120])[O:128]3)[O:125][C@@H:81]([O:133][C:74]([C:21]3=[CH:7][C:34]([OH:89])=[C:52]([OH:100])[C:35]([OH:90])=[CH:8]3)=[O:115])[C@@H:69]2[O:131][C:73]([C:20]2=[CH:5][C:32]([OH:87])=[C:51]([OH:99])[C:33]([OH:88])=[CH:6]2)=[O:114])[CH:2]=[C:29]([OH:84])[C:49]([OH:97])=[C:28]1[OH:83] |
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