Hylocerenin
precursor
Showing entry for Hylocerenin
Identification
- PhytoHub ID
- PHUB000423
- Name
- Hylocerenin
- Synonyms
- betanidin 5-O-(6'-O-3''-hydroxy-3''-methyl-glutaryl)-beta-glucoside
- CAS Number
- 403517-96-4
- Average Mass
- 694.599
- Monoisotopic Mass
- 694.185747643
- Chemical Formula
- C30H34N2O17
- IUPAC Name
- Not Available
- InChI Key
- QKXXHWFHBPIWQB-WXZMGVIUSA-N
- InChI Identifier
InChI=1S/C30H34N2O17/c1-30(46,9-21(34)35)10-22(36)47-11-20-23(37)24(38)25(39)29(49-20)48-19-7-13-6-17(28(44)45)32(16(13)8-18(19)33)3-2-12-4-14(26(40)41)31-15(5-12)27(42)43/h2-4,7-8,15,17,20,23-25,29,37-39,46H,5-6,9-11H2,1H3,(H5,33,34,35,40,41,42,43,44,45)/t15-,17-,20-,23-,24+,25-,29-,30-/m0/s1
- SMILES
C[C@](O)(CC(O)=O)CC(=O)OC[C@@H]1O[C@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.03e-01 g/l
- LogS (ALOGPS)
- -3.57
- LogP (ALOGPS)
- -0.34
- Hydrogen Acceptors
- 17
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 13
- Polar Surface Area
- 312.97999999999996
- Refractivity
- 180.3513000000001
- Polarizability
- 66.42538709642187
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6789669117968824
- pKa (strongest acidic)
- 1.4532217676800667
Taxonomy
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available
Hylocerenin