| Properties | Image |
|---|
| MNX_ID | MNXM25506 |
 |
| reference | lipidmapsM:LMPK12010365 |
| formula | C43H49O24 |
| global charge | 1 |
| mol weight | 949.841 |
| InChIKey | JUOSIPJKJLUJCA-DYLJQAQRSA-O |
| InChI | InChI=1S/C43H48O24/c1-15-39(67-29(49)6-4-16-3-5-20(46)21(47)7-16)35(55)38(58)41(61-15)60-14-28-32(52)34(54)37(57)43(66-28)64-26-12-19-23(62-40(26)17-8-22(48)30(50)25(9-17)59-2)10-18(45)11-24(19)63-42-36(56)33(53)31(51)27(13-44)65-42/h3-12,15,27-28,31-39,41-44,51-58H,13-14H2,1-2H3,(H4-,45,46,47,48,49,50)/p+1/t15-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/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(O)=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/C43H48O24/c1-15-39(67-29(49)6-4-16-3-5-20(46)21(47)7-16)35(55)38(58)41(61-15)60-14-28-32(52)34(54)37(57)43(66-28)64-26-12-19-23(62-40(26)17-8-22(48)30(50)25(9-17)59-2)10-18(45)11-24(19)63-42-36(56)33(53)31(51)27(13-44)65-42/h3-12,15,27-28,31-39,41-44,51-58H,13-14H2,1-2H3,(H4-,45,46,47,48,49,50)/t15-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:15]1[C@H:39]([O:67][C:29]([CH:6]=[CH:4][C:16]2=[CH:7][C:21]([OH:47])=[C:20]([OH:46])[CH:5]=[CH:3]2)=[O:49])[C@@H:35]([OH:55])[C@@H:38]([OH:58])[C@H:41]([O:60][CH2:14][C@@H:28]2[C@@H:32]([OH:52])[C@H:34]([OH:54])[C@@H:37]([OH:57])[C@H:43]([O:64][C:26]3=[CH:12][C:19]4=[C:23]([CH:10]=[C:18]([OH:45])[CH:11]=[C:24]4[O:63][C@H:42]4[C@H:36]([OH:56])[C@@H:33]([OH:53])[C@H:31]([OH:51])[C@@H:27]([CH2:13][OH:44])[O:65]4)[O+:62]=[C:40]3[C:17]3=[CH:8][C:22]([OH:48])=[C:30]([O-:50])[C:25]([O:59][CH3:2])=[CH:9]3)[O:66]2)[O:61]1 |
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