ChemFOnt: Showing chemical card for (3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid (CFc000017050)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:06:52 UTC

Chemfont ID

CFc000017050

Molecule Identification

Common Name

(3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid

Definition

(3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid is found in fruits. (3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid is a constituent of Mangifera indica (mango)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-Oate	Generator
3,22-Dihydroxycycloart-24-en-26-Oic acid	HMDB
(2Z)-5-Hydroxy-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

(2Z)-5-hydroxy-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoic acid

Traditional Name

(2Z)-5-hydroxy-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoic acid

CAS Registry Number

None

SMILES

CC(C(O)C\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C

InChI Identifier

InChI=1S/C30H48O4/c1-18(25(33)34)7-8-21(31)19(2)20-11-13-28(6)23-10-9-22-26(3,4)24(32)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/b18-7-

InChI Key

WCKMOTWOWWZGCU-WSVATBPTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036063)

Source

Exogenous

Exogenous (HMDB: HMDB0036063)

Food

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Endogenous (HMDB: HMDB0036063)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	4.54	ALOGPS
logP	5.43	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-0.55	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	5	ChemAxon
Refractivity	135.34 m³·mol⁻¹	ChemAxon
Polarizability	56.92 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

HMDB0036063

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014888

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

131751910

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid (CFc000017050)

MOL for CFc000017050 ((3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid)

3D MOL for CFc000017050 ((3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid)

3D SDF for CFc000017050 ((3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid)

3D-SDF for CFc000017050 ((3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid)

PDB for CFc000017050 ((3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid)

3D PDB for CFc000017050 ((3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid)

SMILES for CFc000017050 ((3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid)

INCHI for CFc000017050 ((3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid)

Structure for CFc000017050 ((3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid)

3D Structure for CFc000017050 ((3b,22S,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid)