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Procyanidin B1
CAS: 20315-25-7 | C30H26O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20315-25-7
Molecular Formula:
C30H26O12
Molecular Mass:
578.53 g/mol
Names and Synonyms:
Procyanidin B1
[4,8′-Bi-2H-1-benzopyran]-3,3′,5,5′,7,7′-hexol, 2,2′-bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-, (2R,2′R,3R,3′S,4R)-
[4,8′′-Biflavan]-3,3′,3′′,3′′′,4′,4′′′,5,5′′,7,7′′-decol, stereoisomer
[4,8′-Bi-2H-1-benzopyran]-3,3′,5,5′,7,7′-hexol, 2,2′-bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-, [2R-[2α,3α,4β(2′R*,3′S*)]]-
(2R,2′R,3R,3′S,4R)-2,2′-Bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro[4,8′-bi-2H-1-benzopyran]-3,3′,5,5′,7,7′-hexol
Procyanidin B1
Procyanidol B1
Proanthocyanidin B1
(-)-Epicatechin-(4β-8)-(+)-catechin
(+)-Procyanidin B1
Epicatechin 4β-8 catechin
Identifiers:
SMILES:
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChI:
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
Key Properties
Melting Point
204-205 °C (decomp)
CAS Common Chemistry
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 | 578.53 g/mol | CAS Common Chemistry |
| 578.5260000000003 g/mol | RDKit | |
| 578.142426272 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Procyanidin_B1 | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2C=4C(O)=CC(O)=C5C4OC(C6=CC=C(O)C(O)=C6)C(O)C5)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XFZJEEAOWLFHDH-UKWJTHFESA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C (decomp) | CAS Common Chemistry |
| Name | Procyanidin B1 | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 220.75999999999996 Ų | RDKit |
| LogP | 2.9950000000000028 | RDKit |
| Molar Refractivity | 143.38499999999993 | RDKit |
