Procyanidin trimer C1
precursor
Showing entry for Procyanidin trimer C1
Identification
- PhytoHub ID
- PHUB000282
- Name
- Procyanidin trimer C1
- Synonyms
- Epicatechin-(4b,8)-epicatechin-(4b,8)-epicatechin
- CAS Number
- Not Available
- Average Mass
- 866.781
- Monoisotopic Mass
- 866.205814384
- Chemical Formula
- C45H38O18
- IUPAC Name
- proanthocyanidin C1
- 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
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
- 219.01630000000006
- Polarizability
- 86.22096766577275
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.195437355996721
- pKa (strongest acidic)
- 8.64013483499428
External Links
- ChEBI
- 75643
- PubChem
- 169853
- Chemistry Dashboard
- DTXSID10190562
- MetaboLights
- MTBLC75643
- Phenol-Explorer
- 157
- FooDB (Compounds)
- FDB017710
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanols
Spectra
| 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 | |
| Green tea | Teas and herbal teas | Publications | Show |
Metabolism
No metabolism information available
Procyanidin trimer C1