Solanine (alpha-)
precursor
Showing entry for Solanine (alpha-)
Identification
- PhytoHub ID
- PHUB000852
- Name
- Solanine (alpha-)
- Systematic Name
- Not Available
- Synonyms
- Solatunine
- CAS Number
- 20562-02-1
- Average Mass
- 868.071
- Monoisotopic Mass
- 867.498020655
- Chemical Formula
- C45H73NO15
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- ZGVSETXHNHBTRK-WWELWOLRSA-N
- InChI Identifier
InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1
- SMILES
C[[email protected]@H]1[[email protected]]2CC[[email protected]](C)CN2[[email protected]]2C[[email protected]]3[[email protected]@H]4CC=C5CC(CC[[email protected]]5(C)[[email protected]]4CC[[email protected]]3(C)[[email protected]@H]12)O[[email protected]@H]1O[[email protected]](CO)[[email protected]](O)[[email protected]](O[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)[[email protected]]1O[[email protected]]1O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 6.19e-01 g/l
- LogS (ALOGPS)
- -3.15
- LogP (ALOGPS)
- 1.29
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 8
- Polar Surface Area
- 240.68999999999997
- Refractivity
- 216.55360000000005
- Polarizability
- 95.04274571140039
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 11.784741339747352
- pKa (strongest acidic)
- 12.220431599446616
- Number of Rings
- 9
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- PubChem
- 6537493
- ChEBI
- CHEBI:9188
- FooDB (Foods)
- FDB012500
- Chemistry Dashboard
- DTXSID9030707
- PeakForestCompound
- 000652
Taxonomy as Precursor
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Steroid alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Steroidal glycosides
- Direct Parent Name
- Steroidal saponins
- Alternative Parent Names
- ["Acetals", "Alkaloids and derivatives", "Azacyclic compounds", "Azasteroids and derivatives", "Delta-5-steroids", "Diterpene glycosides", "Diterpenoids", "Hydrocarbon derivatives", "Indolizidines", "N-alkylpyrrolidines", "O-glycosyl compounds", "Oligosaccharides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Piperidines", "Polyols", "Primary alcohols", "Secondary alcohols", "Solanidines and derivatives", "Trialkylamines"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkaloid or derivatives", "Amine", "Azacycle", "Azasteroid", "Delta-5-steroid", "Diterpene glycoside", "Diterpenoid", "Glycosyl compound", "Hydrocarbon derivative", "Indolizidine", "N-alkylpyrrolidine", "O-glycosyl compound", "Oligosaccharide", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Piperidine", "Polyol", "Primary alcohol", "Pyrrolidine", "Secondary alcohol", "Solanidane skeleton", "Steroidal alkaloid", "Steroidal saponin", "Terpene glycoside", "Tertiary aliphatic amine", "Tertiary amine"]
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
FIO00245 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00246 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00247 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00248 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00249 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Eggplant | Vegetables, Fruit vegetables | Publications | Show | |
Potato | Vegetables, Tubers | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available