| Properties | Image |
|---|
| MNX_ID | MNXM148124 |
 |
| reference | metacycM:CPD-18055 |
| formula | C22H26NO7 |
| global charge | -1 |
| mol weight | 416.45 |
| InChIKey | XHUWOZSYNQDIPZ-WTMYMIRESA-M |
| InChI | InChI=1S/C22H27NO7/c1-5-16(18(26)27)12-14(3)11-13(2)7-6-8-15(4)17(25)22-19(30-22)21(29,9-10-24)23-20(22)28/h5-8,11-12,19,24,29H,9-10H2,1-4H3,(H,23,28)(H,26,27)/p-1/b7-6+,13-11+,14-12+,15-8+,16-5+/t19-,21-,22-/m0/s1 |
| SMILES | C/C=C(\C=C(C)\C=C(C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C22H27NO7/c1-5-16(18(26)27)12-14(3)11-13(2)7-6-8-15(4)17(25)22-19(30-22)21(29,9-10-24)23-20(22)28/h5-8,11-12,19,24,29H,9-10H2,1-4H3,(H,23,28)(H,26,27)/b7-6+,13-11+,14-12+,15-8+,16-5+/t19-,21-,22-/m0/s1 |
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| SMILES (mnx) | [CH3:1]/[CH:5]=[C:16](\[CH:12]=[C:14]([CH3:3])\[CH:11]=[C:13]([CH3:2])\[CH:7]=[CH:6]\[CH:8]=[C:15](/[CH3:4])[C:17]([C@:22]12[C@H:19]([C@:21]([CH2:9][CH2:10][OH:24])([OH:29])[N:23]=[C:20]1[OH:28])[O:30]2)=[O:25])[C:18](=[O:26])[OH:27] |
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