ChemFOnt: Showing chemical card for Tyrosocholic acid (CFc000220945)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:40:26 UTC

Chemfont ID

CFc000220945

Molecule Identification

Common Name

Tyrosocholic acid

Definition

2-{[(4R)-1-hydroxy-4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentylidene]amino}-3-(4-hydroxyphenyl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(4R)-1-hydroxy-4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₃₃H₄₉NO₇

Average Molecular Weight

571.755

Monoisotopic Molecular Weight

571.350902922

IUPAC Name

3-(4-hydroxyphenyl)-2-[(4R)-4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]propanoic acid

Traditional Name

3-(4-hydroxyphenyl)-2-[(4R)-4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@@H](O)[C@]12C

InChI Identifier

InChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20?,22-,23?,24?,25?,26?,27-,28-,30?,32+,33-/m1/s1

InChI Key

UTTBUMIEHWNKLK-QPPYCMMBSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240692)

Endogenous

Endogenous (HMDB: HMDB0240692)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0039 g/L	ALOGPS
logP	2.71	ALOGPS
logP	3.3	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.32 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	154.69 m³·mol⁻¹	ChemAxon
Polarizability	64.06 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0240692

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Tyrosocholic acid (CFc000220945)

MOL for CFc000220945 (Tyrosocholic acid)

3D MOL for CFc000220945 (Tyrosocholic acid)

3D SDF for CFc000220945 (Tyrosocholic acid)

3D-SDF for CFc000220945 (Tyrosocholic acid)

PDB for CFc000220945 (Tyrosocholic acid)

3D PDB for CFc000220945 (Tyrosocholic acid)

SMILES for CFc000220945 (Tyrosocholic acid)

INCHI for CFc000220945 (Tyrosocholic acid)

Structure for CFc000220945 (Tyrosocholic acid)

3D Structure for CFc000220945 (Tyrosocholic acid)