ChemFOnt: Showing chemical card for 31-Norcycloartanol (CFc000281966)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:52 UTC

Chemfont ID

CFc000281966

Molecule Identification

Common Name

31-Norcycloartanol

Definition

31-norcycloartanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 31-norcycloartanol can be found in a number of food items such as green bell pepper, red bell pepper, dandelion, and pepper (c. annuum), which makes 31-norcycloartanol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₉H₅₀O

Average Molecular Weight

414.7067

Monoisotopic Molecular Weight

414.386166222

IUPAC Name

(1S,3R,6S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

(1S,3R,6S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

CAS Registry Number

None

SMILES

[H][C@@]12CC[C@]3([H])[C@@]4(C[C@]14CC[C@H](O)C2C)CC[C@]1(C)[C@H](CC[C@@]31C)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21?,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1

InChI Key

RXPPOAQPYLFCAS-TUHQVYAESA-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
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302450)

Food

Herb and spice

Herb

Dandelion (FooDB: FOOD00181)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.0e-05 g/L	ALOGPS
logP	6.39	ALOGPS
logP	7.58	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	18.89	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.79 m³·mol⁻¹	ChemAxon
Polarizability	54.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302450

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004625

KNApSAcK ID

Not Available

Chemspider ID

59696333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009888

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 31-Norcycloartanol (CFc000281966)

MOL for CFc000281966 (31-Norcycloartanol)

3D MOL for CFc000281966 (31-Norcycloartanol)

3D SDF for CFc000281966 (31-Norcycloartanol)

3D-SDF for CFc000281966 (31-Norcycloartanol)

PDB for CFc000281966 (31-Norcycloartanol)

3D PDB for CFc000281966 (31-Norcycloartanol)

SMILES for CFc000281966 (31-Norcycloartanol)

INCHI for CFc000281966 (31-Norcycloartanol)

Structure for CFc000281966 (31-Norcycloartanol)

3D Structure for CFc000281966 (31-Norcycloartanol)