ChemFOnt: Showing chemical card for 1-beta-Hydroxyeuscaphic acid (CFc000282132)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:12 UTC

Chemfont ID

CFc000282132

Molecule Identification

Common Name

1-beta-Hydroxyeuscaphic acid

Definition

1-beta-hydroxyeuscaphic acid is also known as 1-beta-hydroxyeuscaphate. 1-beta-hydroxyeuscaphic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 1-beta-hydroxyeuscaphic acid can be found in loquat, which makes 1-beta-hydroxyeuscaphic acid a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1R,2R,4AS,6as,6BR,10S,11S,12S,12ar,14BS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
1-b-Hydroxyeuscaphate	Generator
1-b-Hydroxyeuscaphic acid	Generator
1-beta-Hydroxyeuscaphate	Generator
1-Β-hydroxyeuscaphate	Generator
1-Β-hydroxyeuscaphic acid	Generator

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Weight

504.6985

Monoisotopic Molecular Weight

504.345089268

IUPAC Name

(1R,2R,4aS,6aS,6bR,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1R,2R,4aS,6aS,6bR,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

None

SMILES

[H][C@]12C3=CCC4[C@@]5(C)[C@H](O)[C@@H](O)[C@@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@]1(CC[C@@H](C)[C@@]2(C)O)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18?,19?,20+,21-,22-,23-,26-,27-,28+,29-,30+/m1/s1

InChI Key

VULLSLYDWNGNKZ-RIXBZXPUSA-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
Cyclitol or derivatives
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302616)

Food

Fruit

Tropical fruit

Loquat (FooDB: FOOD00076)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	3.9	ALOGPS
logP	3.35	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	137.87 m³·mol⁻¹	ChemAxon
Polarizability	56.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302616

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005391

KNApSAcK ID

Not Available

Chemspider ID

59696361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-beta-Hydroxyeuscaphic acid (CFc000282132)

MOL for CFc000282132 (1-beta-Hydroxyeuscaphic acid)

3D MOL for CFc000282132 (1-beta-Hydroxyeuscaphic acid)

3D SDF for CFc000282132 (1-beta-Hydroxyeuscaphic acid)

3D-SDF for CFc000282132 (1-beta-Hydroxyeuscaphic acid)

PDB for CFc000282132 (1-beta-Hydroxyeuscaphic acid)

3D PDB for CFc000282132 (1-beta-Hydroxyeuscaphic acid)

SMILES for CFc000282132 (1-beta-Hydroxyeuscaphic acid)

INCHI for CFc000282132 (1-beta-Hydroxyeuscaphic acid)

Structure for CFc000282132 (1-beta-Hydroxyeuscaphic acid)

3D Structure for CFc000282132 (1-beta-Hydroxyeuscaphic acid)