| Properties | Image |
|---|
| MNX_ID | MNXM744884 |
 |
| reference | biggM:simvgluc |
| formula | C31H48O12 |
| global charge | 0 |
| mol weight | 612.713 |
| InChIKey | PBLYTKVVBICSHZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C31H48O12/c1-6-31(4,5)30(40)41-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(32)13-19(33)14-22(34)42-29-26(37)24(35)25(36)27(43-29)28(38)39/h7-8,11,15-16,18-21,23-27,29,32-33,35-37H,6,9-10,12-14H2,1-5H3,(H,38,39) |
| SMILES | CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)OC3OC(C(=O)O)C(O)C(O)C3O)C21 |
MNX internals
| InChI (mnx) | InChI=1/C31H48O12/c1-6-31(4,5)30(40)41-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(32)13-19(33)14-22(34)42-29-26(37)24(35)25(36)27(43-29)28(38)39/h7-8,11,15-16,18-21,23-27,29,32-33,35-37H,6,9-10,12-14H2,1-5H3,(H,38,39)/t15?,16?,18?,19?,20?,21?,23?,24?,25?,26?,27?,29? |
 |
| SMILES (mnx) | [CH3:1][CH2:6][C:31]([CH3:4])([CH3:5])[C:30](=[O:40])[O:41][CH:21]1[CH2:12][CH:15]([CH3:2])[CH:11]=[C:17]2[CH:8]=[CH:7][CH:16]([CH3:3])[CH:20]([CH2:10][CH2:9][CH:18]([CH2:13][CH:19]([CH2:14][C:22](=[O:34])[O:42][CH:29]3[CH:26]([OH:37])[CH:24]([OH:35])[CH:25]([OH:36])[CH:27]([C:28](=[O:38])[OH:39])[O:43]3)[OH:33])[OH:32])[CH:23]21 |
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