Procyanidin trimer C1
precursor
Showing entry for Procyanidin trimer C1
Identification
- PhytoHub ID
- PHUB000282
- Name
- Procyanidin trimer C1
- Systematic Name
- Not Available
- Synonyms
- [Epicatechin-(4β→8)]2-epicatechin
- Epicatechin-(4b,8)-epicatechin-(4b,8)-epicatechin
- Proanthocyanidin C1
- Procyanidin C1
- Procyanidol C1
- CAS Number
- 37064-30-5
- Average Mass
- 866.781
- Monoisotopic Mass
- 866.205814384
- Chemical Formula
- C45H38O18
- IUPAC Name
- (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
- InChI Key
- MOJZMWJRUKIQGL-XILRTYJMSA-N
- InChI Identifier
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1
- SMILES
[H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C2O[C@@H]([C@H](O)[C@@]([H])(C3=C(O)C=C(O)C4=C3O[C@@H]([C@H](O)C4)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1
- Structure
Structure for Procyanidin trimer C1
Calculated Properties
- Solubility (ALOGPS)
- 2.47e-01 g/l
- LogS (ALOGPS)
- -3.55
- LogP (ALOGPS)
- 3.38
- Hydrogen Acceptors
- 18
- Hydrogen Donors
- 15
- Rotatable Bond Count
- 5
- Polar Surface Area
- 331.14
- Refractivity
- 219.01629999999997
- Polarizability
- 86.03814635191137
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.195437355996722
- pKa (strongest acidic)
- 8.64013483499428
- Number of Rings
- 9
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 75643
- PubChem
- 169853
- Chemistry Dashboard
- DTXSID10190562
- MetaboLights
- MTBLC75643
- Phenol-Explorer
- 157
- FooDB (Compounds)
- FDB017710
- PeakForestCompound
- 000248
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavan-3-ols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Biflavonoids and polyflavonoids
- Direct Parent Name
- Biflavonoids and polyflavonoids
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "B-type proanthocyanidins", "Benzene and substituted derivatives", "C-type proanthocyanidins", "Catechins", "Catechols", "Hydrocarbon derivatives", "Oxacyclic compounds", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- ["hydroxyflavan", "polyphenol", "proanthocyanidin"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "B-type proanthocyanidin", "Benzenoid", "Benzopyran", "Bi- and polyflavonoid skeleton", "C-type proanthocyanidin", "Catechin", "Catechol", "Chromane", "Ether", "Flavan", "Flavan-3-ol", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Proanthocyanidin", "Secondary alcohol"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PR101005 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Apple cider | Beverages, Alcoholic | Publications | Show | |
| Apple juice | Beverages, Non-alcoholic | Publications | Show | |
| Black tea | Teas and herbal teas | Publications | Show | |
| Cocoa | Cocoa and cocoa products | Publications | Show | |
| Cocoa bean | Cocoa and cocoa products | Publications | Show | |
| Green tea | Teas and herbal teas | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available