| Properties | Image |
|---|
| MNX_ID | MNXM163697 |
 |
| reference | biggM:CE6445 |
| formula | C22H31O6 |
| global charge | -1 |
| mol weight | 391.484 |
| InChIKey | OBPXZABJSFSQDQ-CAZHKGMVSA-M |
| InChI | InChI=1S/C22H32O6/c1-2-3-4-5-6-9-12-18-19(21-16-20(18)27-28-21)15-14-17(26-25)11-8-7-10-13-22(23)24/h3-4,6-9,14-15,17-21,25H,2,5,10-13,16H2,1H3,(H,23,24)/p-1/b4-3-,8-7-,9-6?,15-14?/t17-,18+,19-,20?,21?/m0/s1 |
| SMILES | CC/C=C\CC=CC[C@H]1C2CC(OO2)[C@H]1C=C[C@H](C/C=C\CCC(=O)[O-])OO |
MNX internals
| InChI (mnx) | InChI=1/C22H32O6/c1-2-3-4-5-6-9-12-18-19(21-16-20(18)27-28-21)15-14-17(26-25)11-8-7-10-13-22(23)24/h3-4,6-9,14-15,17-21,25H,2,5,10-13,16H2,1H3,(H,23,24)/b4-3-,8-7-,9-6?,15-14?/t17-,18+,19-,20?,21?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:2]/[CH:3]=[CH:4]\[CH2:5][CH:6]=[CH:9][CH2:12][C@@H:18]1[C@H:19]([CH:15]=[CH:14][C@H:17]([CH2:11]/[CH:8]=[CH:7]\[CH2:10][CH2:13][C:22](=[O:23])[OH:24])[O:26][OH:25])[CH:21]2[CH2:16][CH:20]1[O:27][O:28]2 |
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