Berberine
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Basic Info
| FADB-China ID | C0387 |
| Substance Name | Berberine |
| Substance Chinese Name | 小檗碱 |
| Molecular Name | Berberine |
| Molecular Chinese Name | 小檗碱 |
| 2D Structure | |
| CAS Number | 2086-83-1 |
| PubChem CID | 2353 |
| Formula | C20H18NO4+ |
| IUPAC Name | 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene |
| InChI Key | YBHILYKTIRIUTE-UHFFFAOYSA-N |
| InChI | InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 |
| Canonical SMILES | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC |
| Isomeric SMILES | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Reduce cost, Enhance health care function |
| Molecular Synonyms |
Berberine
2086-83-1
Berberin
Umbellatine
UNII-0I8Y3P32UF
0I8Y3P32UF
C20H18NO4
CHEBI:16118
Berberal
EINECS 218-229-1
|
| Data Uploader | Dachuan Zhang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 336.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 488 |
| Monoisotopic Mass | 336.12358306 |
| Exact Mass | 336.12358306 |
| XLogP | 3.6 |
| Formal Charge | 1 |
| Heavy Atom Count | 25 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
Related Foods
| FADB-China ID | F0108 |
| Food Image |  |
| Food Name | Chinese herbal medicine |
| Food Chinese Name | 中药材 |
| Food Type | Processed food |
| References | Analysis of coptisine, berberine and palmatine in adulterated Chinese medicine by capillary electrophoresis-electrospray ion trap mass spectrometry |