precursor

Showing entry for Mozambioside

Identification

PhytoHub ID
PHUB002062
Name
Mozambioside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
70717-95-2
Average Mass
508.564
Monoisotopic Mass
508.230847359
Chemical Formula
C26H36O10
IUPAC Name
17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-10-one
InChI Key
FNIBRRHOZLASGI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C26H36O10/c1-24-8-15(29)21-13(3-5-34-21)14(24)2-4-25-7-12(26(33,10-25)11-28)6-16(22(24)25)35-23-20(32)19(31)18(30)17(9-27)36-23/h3,5,12,14,16-20,22-23,27-28,30-33H,2,4,6-11H2,1H3
SMILES
CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.39e+00 g/l
LogS (ALOGPS)
-2.33
LogP (ALOGPS)
-0.77
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
170.04999999999998
Refractivity
123.18839999999997
Polarizability
52.05844449572869
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981083542798875
pKa (strongest acidic)
12.196036400181647
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Roasted arabica coffeeCoffee and coffee products 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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