ChemFOnt: Showing chemical card for 5-Hydroxycapsanthin-5,6-epoxide (CFc000281976)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:53 UTC

Chemfont ID

CFc000281976

Molecule Identification

Common Name

5-Hydroxycapsanthin-5,6-epoxide

Definition

5-hydroxycapsanthin-5,6-epoxide is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxycapsanthin-5,6-epoxide can be found in a number of food items such as red bell pepper, orange bell pepper, pepper (c. annuum), and green bell pepper, which makes 5-hydroxycapsanthin-5,6-epoxide a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₉H₅₄O₅

Average Molecular Weight

602.8431

Monoisotopic Molecular Weight

602.397124838

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Traditional Name

CAS Registry Number

None

SMILES

O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC1(O)C[C@@H](O)CC2(C)C

InChI Identifier

InChI=1S/C39H54O5/c1-28(16-12-18-30(3)20-21-34(42)37(9)26-32(40)24-35(37,5)6)14-10-11-15-29(2)17-13-19-31(4)22-23-38-36(7,8)25-33(41)27-39(38,43)44-38/h10-23,32-33,40-41,43H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,21-20+,23-22+,28-14+,29-15+,30-18+,31-19+/t32-,33-,37-,38?,39?/m0/s1

InChI Key

MTJZYEYMGZZYQD-OPMFDOCVSA-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
Oxepane
Cyclopentanol
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Oxirane
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302460)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	6.96	ALOGPS
logP	7.7	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.06	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	190.07 m³·mol⁻¹	ChemAxon
Polarizability	73.58 Å³	ChemAxon
Number of Rings	3	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

HMDB0302460

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004639

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 5-Hydroxycapsanthin-5,6-epoxide (CFc000281976)

MOL for CFc000281976 (5-Hydroxycapsanthin-5,6-epoxide)

3D MOL for CFc000281976 (5-Hydroxycapsanthin-5,6-epoxide)

3D SDF for CFc000281976 (5-Hydroxycapsanthin-5,6-epoxide)

3D-SDF for CFc000281976 (5-Hydroxycapsanthin-5,6-epoxide)

PDB for CFc000281976 (5-Hydroxycapsanthin-5,6-epoxide)

3D PDB for CFc000281976 (5-Hydroxycapsanthin-5,6-epoxide)

SMILES for CFc000281976 (5-Hydroxycapsanthin-5,6-epoxide)

INCHI for CFc000281976 (5-Hydroxycapsanthin-5,6-epoxide)

Structure for CFc000281976 (5-Hydroxycapsanthin-5,6-epoxide)

3D Structure for CFc000281976 (5-Hydroxycapsanthin-5,6-epoxide)