PhytoHub: Showing entry for Matesaponin 2

Matesaponin 2

Identification

PhytoHub ID

PHUB002528

Name

Matesaponin 2

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 ester

Synonyms

3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-α

CAS Number

164178-27-2

Average Mass

1059.25

Monoisotopic Mass

1058.566159789

Chemical Formula

C₅₃H₈₆O₂₁

IUPAC Name

Not Available

InChI Key

ZGNBKNDOCCHRSM-UHFFFAOYNA-N

InChI Identifier

InChI=1/C53H86O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)69-45/h9,22-24,26-47,54-65H,10-21H2,1-8H3

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(CO)C(O)C(O)C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.97e-01 g/l
LogS (ALOGPS): -3.43
LogP (ALOGPS): 1.42
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

External Links

No external links

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Triterpenoids
Sub-class: Saponins

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Mate	Teas and herbal teas	Publications	Show

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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Showing entry for Matesaponin 2