ContaminantDB: 14alpha-Hydroxyixocarpanolide

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:25:23 UTC

Update Date

2016-11-09 01:18:41 UTC

Accession Number

CHEM028387

Identification

Common Name

14alpha-Hydroxyixocarpanolide

Class

Small Molecule

Description

14alpha-Hydroxyixocarpanolide is found in fruits. 14alpha-Hydroxyixocarpanolide is from the famine food Physalis angulata (cutleaf ground cherry

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
14a-Hydroxyixocarpanolide	Generator
14Α-hydroxyixocarpanolide	Generator
6,7-Epoxy-5,14,20-trihydroxy-1-oxowith-2-enolide	HMDB

Chemical Formula

C₂₈H₄₀O₇

Average Molecular Mass

488.613 g/mol

Monoisotopic Mass

488.277 g/mol

CAS Registry Number

107221-65-8

IUPAC Name

15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one

Traditional Name

15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one

SMILES

CC1CC(OC(=O)C1C)C(C)(O)C1CCC2(O)C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H40O7/c1-14-13-19(34-23(30)15(14)2)26(5,31)17-9-12-27(32)20-16(8-11-24(17,27)3)25(4)18(29)7-6-10-28(25,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3

InChI Key

SPZVPSAUINZULS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
Delta valerolactone
Delta_valerolactone
Oxepane
Cyclohexenone
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.054 g/L	ALOGPS
logP	2.12	ALOGPS
logP	2.55	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.77 m³·mol⁻¹	ChemAxon
Polarizability	53.32 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-5257900000-fd60032a6e676f24a3f0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-014r-6211795000-4e63ea9d00740be422d1	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	splash10-00dr-0001900000-d62d26aa79f9c8a63448	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-5265900000-04d0d606abaac484437a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9114200000-f13f62519f6ce8d939bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0001900000-e964952cb095b5e1e218	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1847900000-b6de82d3d5f6ce77edc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9302000000-63482182134afb414536	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-1ca5acea1291533c2042	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-0000900000-64eac0871c0ac0b1ab60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-1102900000-dbd9d36d15815fa93e43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0002900000-9bd976f974ec8a3bd775	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-5409400000-d03152394dd678693b3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6w-7439100000-0c3a55553ddfc125c89b	Spectrum