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Molecule
Eriocitrin
CAS: 13463-28-0 · C27H32O15
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13463-28-0
- Molecular Formula
- C27H32O15
- Molecular Mass
- 596.54 g/mol
Identifiers
CAS Registry Number
13463-28-0
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
OMQADRGFMLGFJF-MNPJBKLOSA-N
InChI
InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
Names and Synonyms
- Eriocitrin Synonym
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-, (2S)- Synonym
- Eriocitrin Synonym
- Flavanone, 3′,4′,5,7-tetrahydroxy-, 7-[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside] Synonym
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-, (S)- Synonym
- Glucopyranoside, eriodictyol-7 6-O-(6-deoxy-α-L-mannopyranosyl)-, β-D- Synonym
- (2S)-7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-4H-1-benzopyran-4-one Synonym
- Eriodictyol 7-O-rutinoside Synonym
- Eriodictioside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 596.54 g/mol | CAS Common Chemistry |
| 596.5380000000005 g/mol | RDKit | |
| 596.538 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Eriocitrin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OMQADRGFMLGFJF-MNPJBKLOSA-N | CAS Common Chemistry |
| Melting Point | 154-164 °C | CAS Common Chemistry |
| Name | Eriocitrin | 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 | 2 | RDKit |
| Topological Polar Surface Area | 245.28999999999996 Ų | RDKit |
| 245.29 Ų | RDKit | |
| LogP | -1.4596000000000007 | RDKit |
| -1.4596 | RDKit | |
| Molar Refractivity | 135.81170000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 596.1741203239999 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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| 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 = 596.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H32O15.
