Citrusin B
PubChem CID: 131752580
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| Compound Synonyms | Citrusin B, CHEBI:176070, 2-[4-[1,3-dihydroxy-2-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Description | Isolated from lemon (Citrus limon) and the round kumquat (Fortunella japonica). Citrusin B is found in lemon, citrus, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[1,3-dihydroxy-2-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Lignan glycosides |
| Xlogp | -0.4 |
| Superclass | Lignans, neolignans and related compounds |
| Is Pains | False |
| Molecular Formula | C27H36O13 |
| Inchi Key | XMGKCJUCYBLMBY-PLNGDYQASA-N |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Synonyms | Citrusin B |
| Compound Name | Citrusin B |
| Kingdom | Organic compounds |
| Exact Mass | 568.216 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 568.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4- |
| Smiles | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)/C=C\CO |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Lignan glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all