| Properties | Image |
|---|
| MNX_ID | MNXM53079 |
 |
| reference | lipidmapsM:LMPK12110987 |
| formula | C28H32O14 |
| global charge | 0 |
| mol weight | 592.55 |
| InChIKey | ZBKDBLKCYAECJH-ZWQSSIOSSA-N |
| InChI | InChI=1S/C28H32O14/c1-10-20(31)23(34)26(37)28(40-10)39-9-17-21(32)24(35)25(36)27(42-17)19-15(38-2)8-16-18(22(19)33)13(30)7-14(41-16)11-3-5-12(29)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3/t10-,17+,20-,21+,23+,24-,25+,26+,27-,28+/m0/s1 |
| SMILES | COC1=CC2=C(C(=O)C=C(C3=CC=C(O)C=C3)O2)C(O)=C1[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C28H32O14/c1-10-20(31)23(34)26(37)28(40-10)39-9-17-21(32)24(35)25(36)27(42-17)19-15(38-2)8-16-18(22(19)33)13(30)7-14(41-16)11-3-5-12(29)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3/t10-,17+,20-,21+,23+,24-,25+,26+,27-,28+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:10]1[C@H:20]([OH:31])[C@@H:23]([OH:34])[C@@H:26]([OH:37])[C@H:28]([O:39][CH2:9][C@@H:17]2[C@@H:21]([OH:32])[C@H:24]([OH:35])[C@@H:25]([OH:36])[C@H:27]([C:19]3=[C:22]([OH:33])[C:18]4=[C:16]([CH:8]=[C:15]3[O:38][CH3:2])[O:41][C:14]([C:11]3=[CH:4][CH:6]=[C:12]([OH:29])[CH:5]=[CH:3]3)=[CH:7][C:13]4=[O:30])[O:42]2)[O:40]1 |
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