| Properties | Image |
|---|
| MNX_ID | MNXM1132276 |
 |
| reference | metacycM:CPD-22865 |
| formula | C36H60O16 |
| global charge | 0 |
| mol weight | 748.86 |
| InChIKey | DKCAQKFUPVFATM-QBISVFFXSA-N |
| InChI | InChI=1S/C36H60O16/c1-10-19(5)14-26(39)48-29-24(16-37)47-35(31(50-34(44)22(8)13-4)30(29)49-27(40)15-20(6)11-2)52-36(18-46-33(43)21(7)12-3)32(42)28(41)25(51-36)17-45-23(9)38/h19-22,24-25,28-32,35,37,41-42H,10-18H2,1-9H3/t19?,20?,21?,22?,24-,25-,28-,29-,30+,31-,32+,35-,36+/m1/s1 |
| SMILES | CCC(C)CC(=O)O[C@@H]1[C@@H](OC(=O)C(C)CC)[C@@H](O[C@]2(COC(=O)C(C)CC)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)CC(C)CC |
MNX internals
| InChI (mnx) | InChI=1/C36H60O16/c1-10-19(5)14-26(39)48-29-24(16-37)47-35(31(50-34(44)22(8)13-4)30(29)49-27(40)15-20(6)11-2)52-36(18-46-33(43)21(7)12-3)32(42)28(41)25(51-36)17-45-23(9)38/h19-22,24-25,28-32,35,37,41-42H,10-18H2,1-9H3/t19?,20?,21?,22?,24-,25-,28-,29-,30+,31-,32+,35-,36+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:10][CH:19]([CH3:5])[CH2:14][C:26](=[O:39])[O:48][C@@H:29]1[C@@H:24]([CH2:16][OH:37])[O:47][C@H:35]([O:52][C@@:36]2([CH2:18][O:46][C:33]([CH:21]([CH3:7])[CH2:12][CH3:3])=[O:43])[C@@H:32]([OH:42])[C@H:28]([OH:41])[C@@H:25]([CH2:17][O:45][C:23]([CH3:9])=[O:38])[O:51]2)[C@H:31]([O:50][C:34]([CH:22]([CH3:8])[CH2:13][CH3:4])=[O:44])[C@H:30]1[O:49][C:27]([CH2:15][CH:20]([CH3:6])[CH2:11][CH3:2])=[O:40] |
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