precursor

Showing entry for Matesaponin 4

Identification

PhytoHub ID
PHUB002530
Name
Matesaponin 4
Systematic Name
3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-α-L-arabinopyranoside], 28-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl] ester
Synonyms
Not Available
CAS Number
164178-29-4
Average Mass
1221.391
Monoisotopic Mass
1220.618983211
Chemical Formula
C59H96O26
IUPAC Name
Not Available
InChI Key
KIDKFTVXSGGWRY-UHFFFAOYNA-N
InChI Identifier
InChI=1/C59H96O26/c1-23-11-16-59(54(75)85-52-46(74)42(70)38(66)30(81-52)22-77-49-43(71)40(68)36(64)28(19-60)79-49)18-17-57(7)26(34(59)24(23)2)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(84-50-44(72)39(67)35(63)25(3)78-50)47(27(62)21-76-53)83-51-45(73)41(69)37(65)29(20-61)80-51/h9,23-25,27-53,60-74H,10-22H2,1-8H3
SMILES
	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |c:9|
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.04e+00 g/l
LogS (ALOGPS)
-3.07
LogP (ALOGPS)
0.55
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
MateTeas and herbal teas 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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