Quercetin 3'-methyl ether 4'-rhamnosyl-(1->2)-glucoside
PubChem CID: 74978268
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| Compound Synonyms | Quercetin 3'-methyl ether 4'-rhamnosyl-(1->2)-glucoside |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Description | Isolated from Crocus sativus (saffron). Crosatoside A is found in saffron and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-methoxyphenyl]-3,5,7-trihydroxychromen-4-one |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | -0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H32O16 |
| Inchi Key | KBVVGMZQNYSITN-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | Crosatoside A, Isorhamnetin 4'-neohesperidoside, Quercetin 3'-methyl ether 4'-rhamnosyl-(1->2)-glucoside |
| Compound Name | Quercetin 3'-methyl ether 4'-rhamnosyl-(1->2)-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 624.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C28H32O16/c1-9-18(32)21(35)24(38)27(40-9)44-26-22(36)19(33)16(8-29)43-28(26)42-13-4-3-10(5-14(13)39-2)25-23(37)20(34)17-12(31)6-11(30)7-15(17)41-25/h3-7,9,16,18-19,21-22,24,26-33,35-38H,8H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)OC)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all