ChemFOnt: Showing chemical card for Ananasic acid (CFc000019025)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:09:48 UTC

Chemfont ID

CFc000019025

Molecule Identification

Common Name

Ananasic acid

Definition

Ananasic acid is a trihydroxytriterpenecarboxylic acid. Ananasic acid has been isolated from Ananas comosus (pineapple) stems.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ananasate	Generator
(-)-2',3'-Dideoxy-5-fluoro-3'-thiacytidine	HMDB
(-)-2'-Deoxy-5-fluoro-3'-thiacytidine	HMDB
(-)-FTC	HMDB
1-(2-(Hydroxymethyl)oxathiolan-5-yl)-5-fluorocytosine	HMDB
2',3'-Dideoxy-5-fluoro-3'-thiacytidine	HMDB
2'-Deoxy-5-fluoro-3'-oxa-4'-thiocytidine	HMDB
2'-Deoxy-5-fluoro-3'-thiacytidine	HMDB
2-FTC	HMDB
3'-Thia-2'.3'-dideoxy-5-fluorocytidine	HMDB
3b,11a,15a-Trihydroxycycloart-24E-en-26-Oic acid	HMDB
5-fluoro-1-(2-(Hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine	HMDB
5-fluoro-2'-Deoxy-3'-thiacytidine	HMDB
Coviracil	HMDB
Dotfc	HMDB
Emtricitabine	HMDB
Emtriva	HMDB
ETV	HMDB
Racivir	HMDB
RCV	HMDB
Truvada	HMDB
(2E)-2-Methyl-6-{6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-2-enoate	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

(2E)-2-methyl-6-{6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}hept-2-enoic acid

Traditional Name

(2E)-2-methyl-6-{6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}hept-2-enoic acid

CAS Registry Number

60877-02-3

SMILES

[H]\C(CCC(C)C1CC(O)C2(C)C3CCC4C5(CC35C(O)CC12C)CCC(O)C4(C)C)=C(\C)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+

InChI Key

ITIWNCJDHYQADX-GIJQJNRQSA-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

Substituents

Cycloartanol-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
Medium-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Fatty acid
Fatty acyl
Cyclic alcohol
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038116)

Source

Exogenous

Exogenous (HMDB: HMDB0038116)

Food

Fruit

Tropical fruit

Pineapple (FooDB: FOOD00012)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	3.98	ALOGPS
logP	4.28	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	0.027	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.78 m³·mol⁻¹	ChemAxon
Polarizability	57.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0038116

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017341

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

131752309

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ananasic acid (CFc000019025)

MOL for CFc000019025 (Ananasic acid)

3D MOL for CFc000019025 (Ananasic acid)

3D SDF for CFc000019025 (Ananasic acid)

3D-SDF for CFc000019025 (Ananasic acid)

PDB for CFc000019025 (Ananasic acid)

3D PDB for CFc000019025 (Ananasic acid)

SMILES for CFc000019025 (Ananasic acid)

INCHI for CFc000019025 (Ananasic acid)

Structure for CFc000019025 (Ananasic acid)

3D Structure for CFc000019025 (Ananasic acid)