| Properties | Image |
|---|
| MNX_ID | MNXM23279 |
 |
| reference | lipidmapsM:LMPK12010255 |
| formula | C49H59O29 |
| global charge | 1 |
| mol weight | 1111.982 |
| InChIKey | VWOWUABVZPSWGQ-PWGRQOAASA-O |
| InChI | InChI=1S/C49H58O29/c1-68-26-9-18(4-5-21(26)54)44-27(12-20-24(70-44)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47)73-49-45(78-48-43(67)39(63)35(59)30(15-52)76-48)40(64)36(60)31(77-49)16-69-32(56)7-3-17-2-6-23(22(55)8-17)71-46-41(65)37(61)33(57)28(13-50)74-46/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/p+1/b7-3+/t28-,29-,30-,31-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,45-,46-,47-,48+,49-/m1/s1 |
| SMILES | COC1=C(O)C=CC(C2=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC(O)=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[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)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C49H58O29/c1-68-26-9-18(4-5-21(26)54)44-27(12-20-24(70-44)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47)73-49-45(78-48-43(67)39(63)35(59)30(15-52)76-48)40(64)36(60)31(77-49)16-69-32(56)7-3-17-2-6-23(22(55)8-17)71-46-41(65)37(61)33(57)28(13-50)74-46/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/b7-3+/t28-,29-,30-,31-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,45-,46-,47-,48+,49-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:68][C:26]1=[C:21]([OH:54])[CH:5]=[CH:4][C:18]([C:44]2=[O+:70][C:24]3=[C:20]([CH:12]=[C:27]2[O:73][C@H:49]2[C@H:45]([O:78][C@H:48]4[C@H:43]([OH:67])[C@@H:39]([OH:63])[C@H:35]([OH:59])[C@@H:30]([CH2:15][OH:52])[O:76]4)[C@@H:40]([OH:64])[C@H:36]([OH:60])[C@@H:31]([CH2:16][O:69][C:32](/[CH:7]=[CH:3]/[C:17]4=[CH:8][C:22]([O-:55])=[C:23]([O:71][C@H:46]5[C@H:41]([OH:65])[C@@H:37]([OH:61])[C@H:33]([OH:57])[C@@H:28]([CH2:13][OH:50])[O:74]5)[CH:6]=[CH:2]4)=[O:56])[O:77]2)[C:25]([O:72][C@H:47]2[C@H:42]([OH:66])[C@@H:38]([OH:62])[C@H:34]([OH:58])[C@@H:29]([CH2:14][OH:51])[O:75]2)=[CH:11][C:19]([OH:53])=[CH:10]3)=[CH:9]1 |
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