| Properties | Image |
|---|
| MNX_ID | MNXM22764 |
 |
| reference | lipidmapsM:LMPK12010230 |
| formula | C28H33O16 |
| global charge | 1 |
| mol weight | 625.556 |
| InChIKey | IPVSUYLZIAYTOK-PXECCRJISA-O |
| InChI | InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18-,19-,20-,21+,22+,23+,24-,25-,27-,28-/m1/s1 |
| SMILES | COC1=C(O)C=CC(C2=C(O[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/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/t18-,19-,20-,21+,22+,23+,24-,25-,27-,28-/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:39][C:16]1=[C:13]([O-:32])[CH:3]=[CH:2][C:10]([C:26]2=[O+:40][C:14]3=[C:12]([CH:7]=[C:17]2[O:42][C@H:28]2[C@H:25]([OH:38])[C@@H:23]([OH:36])[C@@H:21]([OH:34])[C@@H:19]([CH2:9][OH:30])[O:44]2)[C:15]([O:41][C@H:27]2[C@H:24]([OH:37])[C@@H:22]([OH:35])[C@H:20]([OH:33])[C@@H:18]([CH2:8][OH:29])[O:43]2)=[CH:6][C:11]([OH:31])=[CH:5]3)=[CH:4]1 |
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