| Properties | Image |
|---|
| MNX_ID | MNXM22750 |
 |
| reference | lipidmapsM:LMPK12010369 |
| formula | C49H59O28 |
| global charge | 1 |
| mol weight | 1095.983 |
| InChIKey | KMAJOOLDJBGTOF-GGZOSRNBSA-O |
| InChI | InChI=1S/C49H58O28/c1-17-44(77-31(54)8-5-18-3-6-21(7-4-18)70-47-40(63)36(59)33(56)28(14-50)74-47)39(62)43(66)46(69-17)68-16-30-35(58)38(61)42(65)49(76-30)73-27-13-22-24(71-45(27)19-9-23(53)32(55)26(10-19)67-2)11-20(52)12-25(22)72-48-41(64)37(60)34(57)29(15-51)75-48/h3-13,17,28-30,33-44,46-51,56-66H,14-16H2,1-2H3,(H2-,52,53,55)/p+1/b8-5-/t17-,28+,29+,30+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,46+,47+,48+,49+/m0/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](OC(=O)/C=C\C5=CC=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C5)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=CC3=[O+]2)=CC(O)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C49H58O28/c1-17-44(77-31(54)8-5-18-3-6-21(7-4-18)70-47-40(63)36(59)33(56)28(14-50)74-47)39(62)43(66)46(69-17)68-16-30-35(58)38(61)42(65)49(76-30)73-27-13-22-24(71-45(27)19-9-23(53)32(55)26(10-19)67-2)11-20(52)12-25(22)72-48-41(64)37(60)34(57)29(15-51)75-48/h3-13,17,28-30,33-44,46-51,56-66H,14-16H2,1-2H3,(H2-,52,53,55)/b8-5-/t17-,28+,29+,30+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,46+,47+,48+,49+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:17]1[C@H:44]([O:77][C:31](/[CH:8]=[CH:5]\[C:18]2=[CH:4][CH:7]=[C:21]([O:70][C@H:47]3[C@H:40]([OH:63])[C@@H:36]([OH:59])[C@H:33]([OH:56])[C@@H:28]([CH2:14][OH:50])[O:74]3)[CH:6]=[CH:3]2)=[O:54])[C@@H:39]([OH:62])[C@@H:43]([OH:66])[C@H:46]([O:68][CH2:16][C@@H:30]2[C@@H:35]([OH:58])[C@H:38]([OH:61])[C@@H:42]([OH:65])[C@H:49]([O:73][C:27]3=[CH:13][C:22]4=[C:24]([CH:11]=[C:20]([OH:52])[CH:12]=[C:25]4[O:72][C@H:48]4[C@H:41]([OH:64])[C@@H:37]([OH:60])[C@H:34]([OH:57])[C@@H:29]([CH2:15][OH:51])[O:75]4)[O+:71]=[C:45]3[C:19]3=[CH:9][C:23]([OH:53])=[C:32]([O-:55])[C:26]([O:67][CH3:2])=[CH:10]3)[O:76]2)[O:69]1 |
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