| Properties | Image |
|---|
| MNX_ID | MNXM28690 |
 |
| reference | lipidmapsM:LMPK12010395 |
| formula | C28H33O16 |
| global charge | 1 |
| mol weight | 625.556 |
| InChIKey | HJGHEPQTASNXPM-OPIYWAHHSA-O |
| InChI | InChI=1S/C28H32O16/c1-38-16-3-10(4-17(39-2)21(16)34)25-18(7-12-13(31)5-11(30)6-15(12)41-25)42-28-26(23(36)22(35)19(8-29)43-28)44-27-24(37)20(33)14(32)9-40-27/h3-7,14,19-20,22-24,26-29,32-33,35-37H,8-9H2,1-2H3,(H2-,30,31,34)/p+1/t14-,19-,20+,22-,23+,24-,26-,27+,28-/m1/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3=[O+]2)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C28H32O16/c1-38-16-3-10(4-17(39-2)21(16)34)25-18(7-12-13(31)5-11(30)6-15(12)41-25)42-28-26(23(36)22(35)19(8-29)43-28)44-27-24(37)20(33)14(32)9-40-27/h3-7,14,19-20,22-24,26-29,32-33,35-37H,8-9H2,1-2H3,(H2-,30,31,34)/t14-,19-,20+,22-,23+,24-,26-,27+,28-/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:38][C:16]1=[C:21]([O-:34])[C:17]([O:39][CH3:2])=[CH:4][C:10]([C:25]2=[O+:41][C:15]3=[CH:6][C:11]([OH:30])=[CH:5][C:13]([OH:31])=[C:12]3[CH:7]=[C:18]2[O:42][C@H:28]2[C@H:26]([O:44][C@H:27]3[C@H:24]([OH:37])[C@@H:20]([OH:33])[C@H:14]([OH:32])[CH2:9][O:40]3)[C@@H:23]([OH:36])[C@H:22]([OH:35])[C@@H:19]([CH2:8][OH:29])[O:43]2)=[CH:3]1 |
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