ChemFOnt: Showing chemical card for Rosmic acid (CFc000013259)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:35 UTC

Chemfont ID

CFc000013259

Molecule Identification

Common Name

Rosmic acid

Definition

Rosmic acid is found in herbs and spices. Rosmic acid is a constituent of Rosmarinus officinalis (rosemary)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-[Dithiobis(methylene)]dibenzene	ChEBI
1,4-Diphenyl-2,3-dithiabutane	ChEBI
1,4-Diphenyl-2,3-dithiobutane	ChEBI
alpha-(Benzyldithio)toluene	ChEBI
BDS	ChEBI
Benzyl bisulfide	ChEBI
Benzyl disulfide	ChEBI
Bis(phenylmethyl) disulfide	ChEBI
Di(phenylmethyl) disulfide	ChEBI
Dibenzyl disulphide	ChEBI
a-(Benzyldithio)toluene	Generator
Α-(benzyldithio)toluene	Generator
Benzyl bisulphide	Generator
Benzyl disulphide	Generator
Bis(phenylmethyl) disulphide	Generator
Di(phenylmethyl) disulphide	Generator
4,4'-Biphenyldiglyoxal disodium bisulfite	HMDB
Aliphatic disulfide analog	HMDB
Benzyl disulfide (8ci)	HMDB
Benzyl disulfide, 8ci	HMDB
Benzyldisulfanyl-methyl-benzene	HMDB
Benzyldisulfide	HMDB
Bis(phenylmethyl) disulfide, 9ci	HMDB
Di(phenylmethyl)disulfide	HMDB
Dibenzyldisulfid	HMDB
Diphenylmethyl disulfide	HMDB
Disulfide, bis(phenylmethyl)	HMDB
Disulfide, dibenzyl	HMDB
FEMA 3617	HMDB
Ghl.PD_Mitscher_leg0.312	HMDB
[(Benzyldisulfanyl)methyl]benzene	HMDB
9-[(1Z)-3-Methoxy-3-oxo-2-(propan-2-yl)prop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.0¹,⁶]dodec-9-ene-10-carboxylate	Generator
Rosmate	Generator

Chemical Formula

C₂₁H₂₆O₇

Average Molecular Weight

390.4269

Monoisotopic Molecular Weight

390.167853186

IUPAC Name

9-[(1Z)-3-methoxy-3-oxo-2-(propan-2-yl)prop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.0¹,⁶]dodec-9-ene-10-carboxylic acid

Traditional Name

9-[(1Z)-2-isopropyl-3-methoxy-3-oxoprop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.0¹,⁶]dodec-9-ene-10-carboxylic acid

CAS Registry Number

197799-63-6

SMILES

COC(=O)C(=C/C1=C(C(O)=O)C23CCCC(C)(C)C2C(OC3=O)C1=O)\C(C)C

InChI Identifier

InChI=1S/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24)/b11-9-

InChI Key

CAXSJVGHYYBJKT-LUAWRHEFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Dialkyldisulfide
Organic disulfide
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic disulfide (CHEBI:72752 )
organic aromatic compound (CHEBI:72752 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032082)

Source

Endogenous

Endogenous (HMDB: HMDB0032082)

Plant

Plant (HMDB: HMDB0032082)

Animal

Animal (HMDB: HMDB0032082)

Exogenous

Food

Food (HMDB: HMDB0032082)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0032082)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032082)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032082)

Lipid metabolism pathway (HMDB: HMDB0032082)

Cellular process

Cell signaling (HMDB: HMDB0032082)

Biochemical process

Lipid transport (HMDB: HMDB0032082)

Role

Biological role

Energy source (HMDB: HMDB0032082)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032082)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	2.74	ALOGPS
logP	3.34	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.57 m³·mol⁻¹	ChemAxon
Polarizability	39.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032077

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008792

KNApSAcK ID

C00037046

Chemspider ID

8662

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9012

PDB ID

Not Available

ChEBI ID

72752

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Rosmic acid (CFc000013259)

MOL for CFc000013259 (Rosmic acid)

3D MOL for CFc000013259 (Rosmic acid)

3D SDF for CFc000013259 (Rosmic acid)

3D-SDF for CFc000013259 (Rosmic acid)

PDB for CFc000013259 (Rosmic acid)

3D PDB for CFc000013259 (Rosmic acid)

SMILES for CFc000013259 (Rosmic acid)

INCHI for CFc000013259 (Rosmic acid)

Structure for CFc000013259 (Rosmic acid)

3D Structure for CFc000013259 (Rosmic acid)