Lampranthin II
precursor
Showing entry for Lampranthin II
Identification
- PhytoHub ID
- PHUB000427
- Name
- Lampranthin II
- Systematic Name
- Not Available
- Synonyms
- betanidin 5-O-(6'-O-feruloyl)-beta-glucoside
- CAS Number
- 32074-65-0
- Average Mass
- 726.644
- Monoisotopic Mass
- 726.190833023
- Chemical Formula
- C34H34N2O16
- IUPAC Name
- (2S)-2-carboxy-1-{2-[(2S)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium
- InChI Key
- BRMDRKOAVZEJCS-WPUGSIMNSA-N
- InChI Identifier
InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1
- SMILES
COC1=C([O-])C=CC(C=CC(=O)OC[C@H]2O[C@@H](OC3=C(O)C=C4C(C[C@@H](C(O)=O)[N+]4=CC=C4C[C@H](NC(=C4)C(O)=O)C(O)=O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1
- Structure
Structure for Lampranthin II
Calculated Properties
- Solubility (ALOGPS)
- 4.75e-02 g/l
- LogS (ALOGPS)
- -4.22
- LogP (ALOGPS)
- 1.48
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 12
- Polar Surface Area
- 284.91
- Refractivity
- 197.43080000000015
- Polarizability
- 71.3357072671021
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.678967020475271
- pKa (strongest acidic)
- 2.402326183809894
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PM008508 | ReSpect | N/A Spectrum - n.d., [M+H]+ | View Spectra |
| PM008509 | ReSpect | N/A Spectrum - n.d., [M+H]+ | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available