ContaminantDB: (25S)-26-Hydroxy-24-methylenecycloartan-3-one

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:33:21 UTC

Update Date

2016-11-09 01:18:43 UTC

Accession Number

CHEM028584

Identification

Common Name

(25S)-26-Hydroxy-24-methylenecycloartan-3-one

Class

Small Molecule

Description

(25S)-26-Hydroxy-24-methylenecycloartan-3-one is found in fruits. (25S)-26-Hydroxy-24-methylenecycloartan-3-one is a constituent of Mangifera indica (mango)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(Hydroxy(oxido)amino)-2,1-benzisoxazole-3-carboxylic acid	HMDB

Chemical Formula

C₃₁H₅₀O₂

Average Molecular Mass

454.728 g/mol

Monoisotopic Mass

454.381 g/mol

CAS Registry Number

232266-06-7

IUPAC Name

15-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

Traditional Name

15-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

SMILES

CC(CCC(=C)C(C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C

InChI Identifier

InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3

InChI Key

OKILVWSNJYSCMZ-UHFFFAOYSA-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
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
26-hydroxysteroid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Oxosteroid
3-oxosteroid
Fatty alcohol
Fatty acyl
Cyclic ketone
Ketone
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	5.89	ALOGPS
logP	7.1	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	17.62	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.54 m³·mol⁻¹	ChemAxon
Polarizability	56.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-009l-2125900000-dcc2edba0607e5d0acae	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03di-3517490000-877dd65e4aaa09e8f8e8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0002900000-ad50f7350436f927e0b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4s-5009500000-671805f477b10a9200e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbj-7039200000-dcd2e76567bb34bfcd4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-6ebccc0e5fe8b949a74e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-0000900000-662e243bfc3703bd749d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abi-5003900000-f1a47d9e4292e9786e41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0c0r-3916200000-605f0f0907361c943599	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06si-9526200000-3bbd05d34e5672fdca4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-9531100000-f9a2057304d07bd6e8b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0000900000-7cbd4fc82c1e5d9ed440	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uki-0000900000-3230fa948644bec50878	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uxr-1102900000-87b009a48c85c8b13c47	Spectrum