precursor

Showing entry for Oleoside dimethylester

Identification

PhytoHub ID
PHUB001684
Name
Oleoside dimethylester
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
418.395
Monoisotopic Mass
418.147511657
Chemical Formula
C18H26O11
IUPAC Name
methyl (2S,3Z,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
InChI Key
KYVUMEGNMQDSHO-VQQRNZRFSA-N
InChI Identifier
InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-/t9-,11+,13+,14-,15+,17-,18?/m0/s1
SMILES
COC(=O)C[C@H]1\C(=C\C)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.17e+00 g/l
LogS (ALOGPS)
-1.83
LogP (ALOGPS)
-0.74
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
161.21
Refractivity
94.8888
Polarizability
41.11486998167791
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810849052288235
pKa (strongest acidic)
12.204412619072176
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene glycosides
Direct Parent Name
Terpene glycosides
Alternative Parent Names
["Acetals", "Carbonyl compounds", "Dicarboxylic acids and derivatives", "Enoate esters", "Hydrocarbon derivatives", "Iridoids and derivatives", "Methyl esters", "Monocyclic monoterpenoids", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Sugar acids and derivatives", "Vinylogous esters"]
External Descriptor Annotations
Not Available
Substituent Names
["Acetal", "Alcohol", "Aliphatic heteromonocyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Enoate ester", "Glycosyl compound", "Hydrocarbon derivative", "Methyl ester", "Monocyclic monoterpenoid", "Monosaccharide", "Monoterpenoid", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secoiridoid-skeleton", "Secondary alcohol", "Sugar acid", "Terpene glycoside", "Vinylogous ester"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0mkr-0984300000-a80ff12cd5b9d50e7e8f2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08i9-0960100000-92d8c3f672f79be09da52019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-5911000000-269b436ec464b5d065842019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ap0-0396400000-0e35e5cb2573928b335f2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c00-2696000000-bd7323c4c2d28ab7cd742019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08ml-4952000000-767d67fe1241994a4c7a2019-02-23View Spectrum

Food Sources

No food source information available

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

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