| Properties | Image |
|---|
| MNX_ID | MNXM683039 |
 |
| reference | metacycM:CPD-19130 |
| formula | C31H54O14 |
| global charge | 0 |
| mol weight | 650.759 |
| InChIKey | ZAOQZIXHXYWKEC-WQWWKYESSA-N |
| InChI | InChI=1S/C31H54O14/c1-5-6-7-8-9-10-11-12-13-14-23(36)42-28-26(39)30(41-22(17-33)27(28)43-24(37)15-19(2)3)45-31(18-34)29(40-20(4)35)25(38)21(16-32)44-31/h19,21-22,25-30,32-34,38-39H,5-18H2,1-4H3/t21-,22-,25-,26-,27-,28-,29+,30-,31+/m1/s1 |
| SMILES | CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](CO)[C@H]1OC(=O)CC(C)C |
MNX internals
| InChI (mnx) | InChI=1/C31H54O14/c1-5-6-7-8-9-10-11-12-13-14-23(36)42-28-26(39)30(41-22(17-33)27(28)43-24(37)15-19(2)3)45-31(18-34)29(40-20(4)35)25(38)21(16-32)44-31/h19,21-22,25-30,32-34,38-39H,5-18H2,1-4H3/t21-,22-,25-,26-,27-,28-,29+,30-,31+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][C:23](=[O:36])[O:42][C@@H:28]1[C@@H:26]([OH:39])[C@@H:30]([O:45][C@@:31]2([CH2:18][OH:34])[C@@H:29]([O:40][C:20]([CH3:4])=[O:35])[C@H:25]([OH:38])[C@@H:21]([CH2:16][OH:32])[O:44]2)[O:41][C@H:22]([CH2:17][OH:33])[C@H:27]1[O:43][C:24]([CH2:15][CH:19]([CH3:2])[CH3:3])=[O:37] |
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