| Properties | Image |
|---|
| MNX_ID | MNXM39369 |
 |
| reference | lipidmapsM:LMPK12111357 |
| formula | C21H18O15S |
| global charge | 0 |
| mol weight | 542.427 |
| InChIKey | YXRZGHMJJBESFR-OSEOCOMQSA-N |
| InChI | InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-19(36-37(30,31)32)15(27)14(26)18(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15-,18-,19+,21+/m0/s1 |
| SMILES | O=C1C=C(C2=CC=C(O)C=C2)OC2=C1C(O)=CC(O)=C2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-19(36-37(30,31)32)15(27)14(26)18(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15-,18-,19+,21+/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:8]([OH:22])=[CH:4][CH:2]=[C:7]1[C:12]1=[CH:6][C:10](=[O:24])[C:13]2=[C:17]([C:16]([O:34][C@H:21]3[C@H:19]([O:36][S:37]([OH:30])(=[O:31])=[O:32])[C@@H:15]([OH:27])[C@H:14]([OH:26])[C@@H:18]([C:20](=[O:28])[OH:29])[O:35]3)=[C:11]([OH:25])[CH:5]=[C:9]2[OH:23])[O:33]1 |
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