Citrusin A
PubChem CID: 131752579
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| Compound Synonyms | Citrusin A |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Description | Isolated from lemon (Citrus limon) and round kumquat (Fortunella japonica) peels. Citrusin A is found in lemon, citrus, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| 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-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Lignan glycosides |
| Xlogp | -0.3 |
| Superclass | Lignans, neolignans and related compounds |
| Is Pains | False |
| Molecular Formula | C26H34O12 |
| Inchi Key | WHKMPWQXESJAPI-ARJAWSKDSA-N |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Synonyms | Citrusin A |
| Compound Name | Citrusin A |
| Kingdom | Organic compounds |
| Exact Mass | 538.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 538.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| 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/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3- |
| Smiles | COC1=C(C=CC(=C1)/C=C\CO)OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O |
| 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