ChemFOnt: Showing chemical card for Sericic acid (CFc000335758)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:28:30 UTC

Chemfont ID

CFc000335758

Molecule Identification

Common Name

Sericic acid

Definition

Constituent of Quercus ilex (holly oak). Sericic acid is found in coffee and coffee products and fats and oils.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tomentosate	Generator
2,3,19,23-Tetrahydroxyolean-12-en-28-Oic acid	HMDB
1,10,11-Trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB
Sericic acid	HMDB

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Weight

504.6985

Monoisotopic Molecular Weight

504.345089268

IUPAC Name

1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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

1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

6753-23-7

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)

InChI Key

IFIQVSCCFRXSJV-UHFFFAOYSA-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
12-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB34501)

Food

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	3.5	ALOGPS
logP	3.09	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.2 m³·mol⁻¹	ChemAxon
Polarizability	57.82 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

HMDB0034501

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012997

KNApSAcK ID

C00035162

Chemspider ID

540473

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

622032

PDB ID

Not Available

ChEBI ID

168066

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Sericic acid (CFc000335758)

MOL for CFc000335758 (Sericic acid)

3D MOL for CFc000335758 (Sericic acid)

3D SDF for CFc000335758 (Sericic acid)

3D-SDF for CFc000335758 (Sericic acid)

PDB for CFc000335758 (Sericic acid)

3D PDB for CFc000335758 (Sericic acid)

SMILES for CFc000335758 (Sericic acid)

INCHI for CFc000335758 (Sericic acid)

Structure for CFc000335758 (Sericic acid)

3D Structure for CFc000335758 (Sericic acid)