Secoisolariciresinol 9,9'-diglucoside
PubChem CID: 74328989
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 148244-82-0, Secoisolariciresinol 9,9'-diglucoside, Seco-isolariciresinol diglucoside, rac Secoisolariciresinol Diglucoside, (+)-secoisolariciresinol diglucoside, (R,R)-SDG, (R,R)-LGM2605, SDG, BMHB-diGlc, CHEBI:172801, BCP25486, HKA93074, LS-15336, 2-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 48.0 |
| Description | Constituent of the seeds of flax (Linum usitatissimum). Secoisolariciresinol 9,9'-diglucoside is found in many foods, some of which are tea, flaxseed, coffee and coffee products, and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Lignan glycosides |
| Xlogp | -0.7 |
| Superclass | Lignans, neolignans and related compounds |
| Molecular Formula | C32H46O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBVBJPHMDABKJV-UHFFFAOYSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.51 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.094 |
| Synonyms | (+)-Secoisolariciresinol diglucoside, SDG, Secoisolariciresinol 9,9'-diglucoside, 2,3-Bis(3-methoxy-4-hydroxybenzyl)butane-1,4-diol 1,4-diglucoside, BMHB-DiGlc, Secoisolariciresinol diglucoside |
| Compound Name | Secoisolariciresinol 9,9'-diglucoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -2.8704648000000037 |
| Inchi | InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)CC(COC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Lignan glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all