| Properties | Image |
|---|
| MNX_ID | MNXM24842 |
 |
| reference | lipidmapsM:LMPK12010370 |
| formula | C44H51O24 |
| global charge | 1 |
| mol weight | 963.868 |
| InChIKey | DIZCGGRSLSQEOO-HSBAATGTSA-O |
| InChI | InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-21(47)25(8-17)59-2)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-23(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-24(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,49,50)/p+1/t16-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/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(OC)=C(O)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/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-21(47)25(8-17)59-2)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-23(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-24(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,49,50)/t16-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:16]1[C@H:40]([O:68][C:30]([CH:7]=[CH:5][C:17]2=[CH:8][C:25]([O:59][CH3:2])=[C:21]([OH:47])[CH:6]=[CH:4]2)=[O:49])[C@@H:36]([OH:55])[C@@H:39]([OH:58])[C@H:42]([O:61][CH2:15][C@@H:29]2[C@@H:33]([OH:52])[C@H:35]([OH:54])[C@@H:38]([OH:57])[C@H:44]([O:65][C:27]3=[CH:13][C:20]4=[C:23]([CH:11]=[C:19]([OH:46])[CH:12]=[C:24]4[O:64][C@H:43]4[C@H:37]([OH:56])[C@@H:34]([OH:53])[C@H:32]([OH:51])[C@@H:28]([CH2:14][OH:45])[O:66]4)[O+:63]=[C:41]3[C:18]3=[CH:9][C:22]([OH:48])=[C:31]([O-:50])[C:26]([O:60][CH3:3])=[CH:10]3)[O:67]2)[O:62]1 |
|