precursor
Showing entry for 1,2'-Disinapoyl-2-feruloylgentiobiose
Identification
- PhytoHub ID
- PHUB000510
- Name
- 1,2'-Disinapoyl-2-feruloylgentiobiose
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 930.8546
- Monoisotopic Mass
- 930.279373284
- Chemical Formula
- C44H50O22
- 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-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
- InChI Key
- AZUSMVXIHUPOCX-UQYOVKQCSA-N
- InChI Identifier
InChI=1S/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H2,1-5H3/b11-7+,12-8+,13-9+
- 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=C2)=CC(OC)=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.27e-02 g/l
- LogS (ALOGPS)
- -4.25
- LogP (ALOGPS)
- 2.79
- Hydrogen Acceptors
- 19
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 21
- Polar Surface Area
- 314.58000000000004
- Refractivity
- 225.2985000000001
- Polarizability
- 93.6144309447621
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981084069384999
- pKa (strongest acidic)
- 8.93360873977877
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