ChemFOnt: Showing chemical card for Rubinic acid (CFc000017592)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:40 UTC

Chemfont ID

CFc000017592

Molecule Identification

Common Name

Rubinic acid

Definition

Rubinic acid is found in fruits. Rubinic acid is a constituent of Rubus fruticosus (blackberry).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Rubinate	Generator
7a-Hydroxy-3-oxo-12-ursen-28-Oic acid	HMDB
(1S,2R,4AS,6ar,6BR,7R,12ar,14BS)-7-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

IUPAC Name

(1S,2R,4aS,6aR,6bR,7R,12aR,14bS)-7-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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

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

CAS Registry Number

94662-96-1

SMILES

[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CCC(=O)C(C)(C)C3C[C@@H](O)[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,23-,24+,27-,28-,29+,30+/m1/s1

InChI Key

MFYBXHRQBFYAQZ-MNPGUHGCSA-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
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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: HMDB0036655)

Source

Endogenous

Endogenous (HMDB: HMDB0036655)

Plant

Plant (HMDB: HMDB0036655)

Animal

Animal (HMDB: HMDB0036655)

Exogenous

Food

Food (HMDB: HMDB0036655)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036655)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036655)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036655)

Lipid metabolism pathway (HMDB: HMDB0036655)

Cellular process

Cell signaling (HMDB: HMDB0036655)

Biochemical process

Lipid transport (HMDB: HMDB0036655)

Role

Biological role

Energy source (HMDB: HMDB0036655)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036655)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
logP	5.55	ALOGPS
logP	5.91	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-0.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.39 m³·mol⁻¹	ChemAxon
Polarizability	54.97 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

HMDB0036655

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015581

KNApSAcK ID

C00057682

Chemspider ID

35014181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752024

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Rubinic acid (CFc000017592)

MOL for CFc000017592 (Rubinic acid)

3D MOL for CFc000017592 (Rubinic acid)

3D SDF for CFc000017592 (Rubinic acid)

3D-SDF for CFc000017592 (Rubinic acid)

PDB for CFc000017592 (Rubinic acid)

3D PDB for CFc000017592 (Rubinic acid)

SMILES for CFc000017592 (Rubinic acid)

INCHI for CFc000017592 (Rubinic acid)

Structure for CFc000017592 (Rubinic acid)

3D Structure for CFc000017592 (Rubinic acid)