| Common Name |
Lycopersiconol
| Description |
Lycopersiconol is found in garden tomato. Lycopersiconol is isolated from Lycopersicon esclientum (tomato) Lycopersiconol belongs to the family of Gluco/mineralocorticoids, Progestogins and Derivatives. These are steroids whose structure is based on an hydroxylated prostane moiety.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29583 (Lycopersiconol)
| Synonyms |
Not Available
| Chemical Formlia |
C21H34O3
| Average Molecliar Weight |
334.4929
| Monoisotopic Molecliar Weight |
334.250794954
| IUPAC Name |
1-{5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethan-1-one
| Traditional Name |
1-{5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethanone
| CAS Registry Number |
20745-29-3
| SMILES |
CC(=O)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC12C
| InChI Identifier |
InChI=1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3
| InChI Key |
FGDFFHLIMDMCJI-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Lipids and lipid-like moleclies
| Sub Class |
Steroids and steroid derivatives
| Direct Parent |
Gluco/mineralocorticoids, progestogins and derivatives
| Alternative Parents |
20-oxosteroids
3-hydroxysteroids
16-hydroxysteroids
Secondary alcohols
Ketones
Cyclic alcohols and derivatives
Organic oxides
Hydrocarbon derivatives
| Substituents |
Progestogin-skeleton
20-oxosteroid
3-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Oxosteroid
Cyclic alcohol
Ketone
Secondary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound
| Molecliar Framework |
Aliphatic homopolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
| Application |
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Extracellliar
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point255 – 258 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.039 mg/mLALOGPS
logP3.18ALOGPS
logP2.76ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)14.75ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity94.42 m3·mol-1ChemAxon
Polarizability39.41 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-014r-0049000000-a18d0610ccbb23d486a0View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-00kb-0095000000-575730f71dfe83e086aeView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-054k-0291000000-56f9ded01f4748396e95View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-014r-0049000000-a18d0610ccbb23d486a0View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-00kb-0095000000-575730f71dfe83e086aeView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-054k-0291000000-56f9ded01f4748396e95View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-001i-0019000000-0a24c178b89606dc853eView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-00lr-0029000000-82431e2dad80782b2568View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-01du-1094000000-bcfc1e39186c05686bbaView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-001i-0019000000-0a24c178b89606dc853eView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-00lr-0029000000-82431e2dad80782b2568View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-01du-1094000000-bcfc1e39186c05686bbaView in MoNA
| Biological Properties |
| Cellliar Locations |
Extracellliar
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000740
| KNApSAcK ID |
Not Available
| Chemspider ID |
3311525
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29583
| Metagene Link |
HMDB29583
| METLIN ID |
Not Available
| PubChem Compound |
4097385
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Duvelisib (R enantiomer)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 21148396
