ChemFOnt: Showing chemical card for 31-nor-Lanost-9(11)-en-3beta-ol (CFc000281964)

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

CFc000281964

Molecule Identification

Common Name

31-nor-Lanost-9(11)-en-3beta-ol

Definition

31-nor-lanost-9(11)-en-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 31-nor-lanost-9(11)-en-3beta-ol can be found in a number of food items such as orange bell pepper, green bell pepper, yellow bell pepper, and garden tomato (variety), which makes 31-nor-lanost-9(11)-en-3beta-ol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
31-Nor-lanost-9(11)-en-3b-ol	Generator
31-Nor-lanost-9(11)-en-3β-ol	Generator

Chemical Formula

C₂₈H₄₆O

Average Molecular Weight

398.6642

Monoisotopic Molecular Weight

398.354866094

IUPAC Name

(2S,5S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

Traditional Name

(2S,5S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol

CAS Registry Number

None

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC=C1C2CC[C@@]2([H])C(C)[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,14,19-24,26,29H,7,9-13,15-17H2,1-6H3/t19-,20?,21?,22-,23+,24+,26+,27-,28+/m1/s1

InChI Key

OCLLTKLANREWLG-SDWBXBEQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-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: HMDB0302448)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	6.95	ALOGPS
logP	7.07	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	18.96	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	4	ChemAxon
Refractivity	125.94 m³·mol⁻¹	ChemAxon
Polarizability	51.62 Å³	ChemAxon
Number of Rings	4	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

HMDB0302448

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004623

KNApSAcK ID

Not Available

Chemspider ID

59696331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009887

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 31-nor-Lanost-9(11)-en-3beta-ol (CFc000281964)

MOL for CFc000281964 (31-nor-Lanost-9(11)-en-3beta-ol)

3D MOL for CFc000281964 (31-nor-Lanost-9(11)-en-3beta-ol)

3D SDF for CFc000281964 (31-nor-Lanost-9(11)-en-3beta-ol)

3D-SDF for CFc000281964 (31-nor-Lanost-9(11)-en-3beta-ol)

PDB for CFc000281964 (31-nor-Lanost-9(11)-en-3beta-ol)

3D PDB for CFc000281964 (31-nor-Lanost-9(11)-en-3beta-ol)

SMILES for CFc000281964 (31-nor-Lanost-9(11)-en-3beta-ol)

INCHI for CFc000281964 (31-nor-Lanost-9(11)-en-3beta-ol)

Structure for CFc000281964 (31-nor-Lanost-9(11)-en-3beta-ol)

3D Structure for CFc000281964 (31-nor-Lanost-9(11)-en-3beta-ol)