precursor

Showing entry for Oleoside 11-methylester

Identification

PhytoHub ID
PHUB001683
Name
Oleoside 11-methylester
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
404.368
Monoisotopic Mass
404.131861593
Chemical Formula
C17H24O11
IUPAC Name
2-[(2S,3Z,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid
InChI Key
XSCVKBFEPYGZSL-NBLOLSIESA-N
InChI Identifier
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3-/t8-,10+,12+,13-,14+,16-,17-/m0/s1
SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)[C@@H]1CC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.83e+00 g/l
LogS (ALOGPS)
-1.61
LogP (ALOGPS)
-1.32
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
7
Polar Surface Area
172.20999999999998
Refractivity
90.1197
Polarizability
38.66614053092016
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810849052288235
pKa (strongest acidic)
3.865534259711027
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Olive, greenFruit, Drupes PublicationsShow

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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