| Properties | Image |
|---|
| MNX_ID | MNXM103870 |
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| reference | chebi:65635 |
| formula | C28H40O13 |
| global charge | 0 |
| mol weight | 584.615 |
| InChIKey | ILSZYBVYZFASML-KRZMJZBHSA-N |
| InChI | InChI=1S/C28H40O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-20(26(36)40-18)28(39,27(37)38)17-22(31)41-23(25(34)35)19(24(32)33)16-21(29)30/h9-10,13-14,18-20,23,39H,2-8,11-12,15-17H2,1H3,(H,29,30)(H,32,33)(H,34,35)(H,37,38)/b10-9-,14-13+/t18-,19-,20-,23+,28+/m0/s1 |
| SMILES | CCCCCCCC/C=C\CC/C=C/[C@H]1C[C@H]([C@](O)(CC(=O)O[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O1 |
MNX internals
| InChI (mnx) | InChI=1/C28H40O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-20(26(36)40-18)28(39,27(37)38)17-22(31)41-23(25(34)35)19(24(32)33)16-21(29)30/h9-10,13-14,18-20,23,39H,2-8,11-12,15-17H2,1H3,(H,29,30)(H,32,33)(H,34,35)(H,37,38)/b10-9-,14-13+/t18-,19-,20-,23+,28+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11][CH2:12]/[CH:13]=[CH:14]/[C@H:18]1[CH2:15][C@H:20]([C@:28]([CH2:17][C:22](=[O:31])[O:41][C@H:23]([C@H:19]([CH2:16][C:21](=[O:29])[OH:30])[C:24](=[O:32])[OH:33])[C:25](=[O:34])[OH:35])([C:27](=[O:37])[OH:38])[OH:39])[C:26](=[O:36])[O:40]1 |
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