ChemFOnt: Showing chemical card for (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate (CFc000017682)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:47 UTC

Chemfont ID

CFc000017682

Molecule Identification

Common Name

(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate

Definition

(2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate is found in pomes. (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate is a constituent of Pyrus communis (pear).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2XI,3xi)-2,3-dihydroxy-12,18-ursadien-28-Oate diacetate	Generator
(2XI,3xi)-2,3-dihydroxy-12,18-ursadien-28-Oic acid diacetic acid	Generator
10,11-Bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₄H₅₀O₆

Average Molecular Weight

554.7572

Monoisotopic Molecular Weight

554.360739332

IUPAC Name

10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid

Traditional Name

10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid

CAS Registry Number

273379-39-8

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O

InChI Identifier

InChI=1S/C34H50O6/c1-19-12-15-34(29(37)38)17-16-32(8)23(27(34)20(19)2)10-11-26-31(7)18-24(39-21(3)35)28(40-22(4)36)30(5,6)25(31)13-14-33(26,32)9/h10,19,24-26,28H,11-18H2,1-9H3,(H,37,38)

InChI Key

NKUPBVVFDCQLGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036745)

Source

Endogenous

Endogenous (HMDB: HMDB0036745)

Plant

Plant (HMDB: HMDB0036745)

Animal

Animal (HMDB: HMDB0036745)

Exogenous

Food

Food (HMDB: HMDB0036745)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0036745)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036745)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036745)

Lipid metabolism pathway (HMDB: HMDB0036745)

Cellular process

Cell signaling (HMDB: HMDB0036745)

Biochemical process

Lipid transport (HMDB: HMDB0036745)

Role

Biological role

Energy source (HMDB: HMDB0036745)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036745)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00063 g/L	ALOGPS
logP	6.87	ALOGPS
logP	5.94	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.95 m³·mol⁻¹	ChemAxon
Polarizability	63.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036745

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015683

KNApSAcK ID

Not Available

Chemspider ID

35014232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752047

PDB ID

Not Available

ChEBI ID

176042

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate (CFc000017682)

MOL for CFc000017682 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

3D MOL for CFc000017682 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

3D SDF for CFc000017682 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

3D-SDF for CFc000017682 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

PDB for CFc000017682 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

3D PDB for CFc000017682 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

SMILES for CFc000017682 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

INCHI for CFc000017682 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

Structure for CFc000017682 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)

3D Structure for CFc000017682 ((2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate)