(+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one
PubChem CID: 157009820
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| Compound Synonyms | (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | IVHSSCUMYDHEGB-XRTQGIEQSA-N |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one |
| Description | (+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one (+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one can be found in wild celery, which makes (+)-2,3-dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-d-glucosyloxy-1-methylethyl]-7h-furo[3,2-g][1]benzopyran-7-one a potential biomarker for the consumption of this food product. |
| Exact Mass | 630.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.195 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 630.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2R)-9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+/t19-,20-,24-,25+,26-,30+/m1/s1 |
| Smiles | CC(C)([C@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)O)O)O |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C31H34O14 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all