| SpectraBase Spectrum ID |
Ic7LGDgxywH |
| Name |
Takakin-8-o-beta-D-glucuronide-6''-methylester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
490.111126136 u |
| Formula |
C23H22O12 |
| InChI |
InChI=1S/C23H22O12/c1-31-10-5-3-9(4-6-10)14-8-12(25)15-11(24)7-13(26)19(20(15)33-14)34-23-18(29)16(27)17(28)21(35-23)22(30)32-2/h3-8,16-18,21,23-24,26-29H,1-2H3/t16-,17-,18+,21-,23+/m0/s1 |
| InChIKey |
PMIUOPDTARUOHW-USFRMQJTSA-N |
| Molecular Weight |
490.417 g/mol |
| SMILES |
C=1(OC)C=CC(=CC1)C1=CC(=O)C2=C(O)C=C(O)C(O[C@]3([C@](O)([C@@](O)([C@](O)([C@@](C(=O)OC)(O3)[H])[H])[H])[H])[H])=C2O1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.803518 |
