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Molecule
Jionoside B1
CAS: 120406-37-3 · C37H50O20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120406-37-3
- Molecular Formula
- C37H50O20
- Molecular Mass
- 814.79 g/mol
Identifiers
CAS Registry Number
120406-37-3
SMILES
COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O
InChI Key
FXFHFOSEURHWMO-AQHLZYGVSA-N
InChI
InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1
Names and Synonyms
- Jionoside B1 Synonym
- β-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→6)]-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate] Synonym
- β-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→6)]-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)- Synonym
- Jionoside B1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 814.79 g/mol | CAS Common Chemistry |
| 814.7870000000005 g/mol | RDKit | |
| 814.787 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(OC(OCCC2=CC=C(OC)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(OC)=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FXFHFOSEURHWMO-AQHLZYGVSA-N | CAS Common Chemistry |
| Name | Jionoside B1 | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 20 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 302.44 Ų | RDKit |
| LogP | -2.5856999999999934 | RDKit |
| -2.5857 | RDKit | |
| Molar Refractivity | 189.5029999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5946 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 814.2895440000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 814.79 g/mol. Edit any field — others recompute live.
