| Properties | Image |
|---|
| MNX_ID | MNXM24739 |
 |
| reference | lipidmapsM:LMPK12010045 |
| formula | C31H35O17 |
| global charge | 1 |
| mol weight | 679.604 |
| InChIKey | MKERTHRUMOZXAQ-LWXMCBIJSA-O |
| InChI | InChI=1S/C31H34O17/c1-12(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-16(35)7-18-17(19)9-20(29(44-18)14-3-5-15(34)6-4-14)46-31-28(41)26(39)24(37)22(48-31)11-43-13(2)33/h3-9,21-28,30-31,36-41H,10-11H2,1-2H3,(H-,34,35)/p+1/t21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1 |
| SMILES | CC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C31H34O17/c1-12(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-16(35)7-18-17(19)9-20(29(44-18)14-3-5-15(34)6-4-14)46-31-28(41)26(39)24(37)22(48-31)11-43-13(2)33/h3-9,21-28,30-31,36-41H,10-11H2,1-2H3,(H-,34,35)/t21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:12](=[O:32])[O:42][CH2:10][C@@H:21]1[C@@H:23]([OH:36])[C@H:25]([OH:38])[C@@H:27]([OH:40])[C@H:30]([O:45][C:19]2=[CH:8][C:16]([O-:35])=[CH:7][C:18]3=[C:17]2[CH:9]=[C:20]([O:46][C@H:31]2[C@H:28]([OH:41])[C@@H:26]([OH:39])[C@H:24]([OH:37])[C@@H:22]([CH2:11][O:43][C:13]([CH3:2])=[O:33])[O:48]2)[C:29]([C:14]2=[CH:4][CH:6]=[C:15]([OH:34])[CH:5]=[CH:3]2)=[O+:44]3)[O:47]1 |
|