precursor
Showing entry for 1,2,2'-Trisinapoylgentiobiose
Identification
- PhytoHub ID
- PHUB000508
- Name
- 1,2,2'-Trisinapoylgentiobiose
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 960.8806
- Monoisotopic Mass
- 960.28993797
- Chemical Formula
- C45H52O23
- IUPAC Name
- 6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
- InChI Key
- HVHNDGOZMSAQDC-SRDSWEMOSA-N
- InChI Identifier
InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+
- SMILES
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.81e-02 g/l
- LogS (ALOGPS)
- -4.22
- LogP (ALOGPS)
- 2.84
- Hydrogen Acceptors
- 20
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 22
- Polar Surface Area
- 323.81000000000006
- Refractivity
- 231.7617000000001
- Polarizability
- 96.48824903266336
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981084069384999
- pKa (strongest acidic)
- 8.811359787913212
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Broccoli | Vegetables, Cabbages | Publications | Show |
Metabolism
No metabolism information available