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Rutine
CAS: 153-18-4 | C27H30O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
153-18-4
Molecular Formula:
C27H30O16
Molecular Weight:
610.5210000000004 g/mol
Names and Synonyms:
Rutine
Rutin
4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
Rutin
Ilixanthin
Flavone, 3,3′,4′,5,5′,7-hexahydroxy-, (6-O-α-L-rhamnosyl-β-D-glucoside)
3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
C.I. 75730
Birutan
Eldrin
Globulariacitrin
Melin
Myrticalorin
Myrticolorin
Myticolorin
Osyritin
Osyritrin
Oxyritin
3,3′,4′,5,7-Pentahydroxyflavone 3-rutinoside
Phytomelin
Quercetin 3-rutinoside
Rutabion
Rutinic acid
Rutoside
Sophorin
Tanrutin
Violaquercitrin
3-Rutinosylquercetin
Quercetin 3-β-rutinoside
Quercetin 3-O-β-D-rutinoside
Globularicitrin
Paliuroside
Rutosid
Quercetin 3-O-rutinoside
5,7,3′,4′-Tetrahydroxyflavonol-3-O-rutinoside
3,3′,4′,5,7-Pentahydroxyflavone 3-O-rutinoside
Quercetin 3-O-β-rutinoside
Quercetin 3-rhamnoglucoside
Violaquercetrin
Ilixathin
NSC 9220
Quercetin 3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside
Rutozid
3-O-Rutinosylquercetin
Novarrutina
Quercetin 3-O-α-rhamnopyranosyl(1→6)-β-glucopyranoside
Yunxianggan
Quercetin 3-O-α-rhamnopyranosyl(1′′→6′)-β-D-glucopyranoside
Quercetin 3-O-β-D-(6′′-O-α-L-rhamnopyranosyl)glucopyranoside
Quercetin 3-O-α-L-rhamnopyranosyl-β-D-glucopyranoside
Quercetin rutinoside
Quercetin 3-O-α-rhamnopyranosyl-(1′′′→6′′)-β-glucopyranoside
Quercetin 6-O-α-L-rhamnosyl-β-D-glucoside
Quercetin 3-(6-O-α-L-rhamnopyranosyl-β-D-glucopyranoside)
TCI-R 0035
Identifiers:
SMILES:
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 610.52 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Rutin None | Legacy Database |
| cas-canonical-smile | O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 None | Legacy Database |
| cas-inchi | InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N None | Legacy Database |
| cas-melting-point | 125 °C None | Legacy Database |
| LogP | -1.6871000000000003 | RDKit |
| wikipedia-name | Rutin None | Legacy Database |
| cas-name | Rutin None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 610.5210000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 610.15338488 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 43 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 16 count | RDKit |
| Hydrogen Bond Donors | 10 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 269.42999999999995 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 140.19600000000003 | RDKit |
