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Veronicastroside
CAS: 25694-72-8 | C27H30O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25694-72-8
Molecular Formula:
C27H30O15
Molecular Mass:
594.52 g/mol
Names and Synonyms:
Veronicastroside
4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-
Flavone, 3′,4′,5,7-tetrahydroxy-, 7-[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside]
Lonicerin
Glucopyranoside, luteolin-7 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D-
7-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
Veronicastroside
Lonicerin (glycoside)
Loniceroside (flavone)
Loniceroside
Luteolin 7-neohesperidoside
Luteolin 7-O-neohesperidoside
Luteolin 7-β-neohesperidoside
Luteolin 7-O-β-D-neohesperidoside
Luteolin-neohesperidoside
Identifiers:
SMILES:
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.52 g/mol | CAS Common Chemistry |
| 594.5220000000004 g/mol | RDKit | |
| 594.15847026 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Veronicastroside | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=C(O)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHPPXMGVUDNKLV-KMFFXDMSSA-N | CAS Common Chemistry |
| Name | Lonicerin | CAS Common Chemistry |
| Veronicastroside | CAS Common Chemistry | |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 249.19999999999996 Ų | RDKit |
| LogP | -1.3927000000000012 | RDKit |
| Molar Refractivity | 138.5312 | RDKit |
