ChemFOnt: Showing chemical card for Dehydrotumulosic acid (CFc000230492)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:05 UTC

Chemfont ID

CFc000230492

Molecule Identification

Common Name

Dehydrotumulosic acid

Definition

Dehydrotumulosic acid, also known as dehydrotumulosate, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Dehydrotumulosic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dehydrotumulosate	Generator
Dehydrotumulosic acid, (3alpha,16alpha)-isomer	MeSH
2-{5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₁H₄₈O₄

Average Molecular Weight

484.721

Monoisotopic Molecular Weight

484.355260026

IUPAC Name

2-{5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-6-methyl-5-methylideneheptanoic acid

Traditional Name

2-{5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CCC(C1C(O)CC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C)C(O)=O

InChI Identifier

InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)

InChI Key

LADJWZMBZBVBSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Triterpenoid
Ergosterol-skeleton
Ergostane-skeleton
Dihydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Delta-7-steroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acid
Fatty acyl
Unsaturated fatty acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0066 g/L	ALOGPS
logP	6.2	ALOGPS
logP	5.32	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.42 m³·mol⁻¹	ChemAxon
Polarizability	57.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22134159

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dehydrotumulosic acid (CFc000230492)

MOL for CFc000230492 (Dehydrotumulosic acid)

3D MOL for CFc000230492 (Dehydrotumulosic acid)

3D SDF for CFc000230492 (Dehydrotumulosic acid)

3D-SDF for CFc000230492 (Dehydrotumulosic acid)

PDB for CFc000230492 (Dehydrotumulosic acid)

3D PDB for CFc000230492 (Dehydrotumulosic acid)

SMILES for CFc000230492 (Dehydrotumulosic acid)

INCHI for CFc000230492 (Dehydrotumulosic acid)

Structure for CFc000230492 (Dehydrotumulosic acid)

3D Structure for CFc000230492 (Dehydrotumulosic acid)