precursor
Showing entry for Phyllocactin
Identification
- PhytoHub ID
- PHUB000425
- Name
- Phyllocactin
- Synonyms
- betanidin 5-O-(6'-O-malonyl)-beta-glucoside
- CAS Number
- 15167-85-8
- Average Mass
- 650.546
- Monoisotopic Mass
- 650.159532894
- Chemical Formula
- C28H30N2O16
- IUPAC Name
- Not Available
- InChI Key
- DCGMVLYJFORYIG-VJCXAXFISA-N
- InChI Identifier
InChI=1S/C28H30N2O16/c31-17-10-15-12(8-16(26(42)43)30(15)5-4-11-6-13(24(38)39)29-14(7-11)25(40)41)9-18(17)44-27-22(36)21(35)23(37)28(46-27)45-20(34)3-1-2-19(32)33/h4-6,9-10,14,16,21-23,27-28,35-37H,1-3,7-8H2,(H5,31,32,33,38,39,40,41,42,43)/t14?,16-,21+,22+,23-,27?,28-/m0/s1
- SMILES
O[C@H]1[C@H](O)[C@@H](OC(=O)CCCC(O)=O)OC(OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.97e-01 g/l
- LogS (ALOGPS)
- -3.55
- LogP (ALOGPS)
- 0.16
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 12
- Polar Surface Area
- 292.74999999999994
- Refractivity
- 169.41900000000012
- Polarizability
- 61.28739498176863
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.9582457504198745
- pKa (strongest acidic)
- 1.452738733236206
External Links
- PubChem
- 101056997
Taxonomy
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
Metabolism
No metabolism information available