ContaminantDB: Faradiol laurate

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:43:25 UTC

Update Date

2016-11-09 01:18:46 UTC

Accession Number

CHEM028816

Identification

Common Name

Faradiol laurate

Class

Small Molecule

Description

Faradiol laurate is a constituent of Calendula officinalis (pot marigold)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Faradiol lauric acid	Generator
8-Hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl dodecanoic acid	HMDB

Chemical Formula

C₄₂H₇₂O₃

Average Molecular Mass

625.019 g/mol

Monoisotopic Mass

624.548 g/mol

CAS Registry Number

270078-40-5

IUPAC Name

8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl dodecanoate

Traditional Name

8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-3-yl dodecanoate

SMILES

CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(C)=CCC4(C)C(O)CC32C)C1(C)C

InChI Identifier

InChI=1S/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-24-26-39(6)32(38(35,4)5)23-27-41(8)33(39)21-20-31-37-30(3)29(2)22-25-40(37,7)34(43)28-42(31,41)9/h22,30-35,37,43H,10-21,23-28H2,1-9H3

InChI Key

NKKIRZWINJADJC-UHFFFAOYSA-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
12-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
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	1.6e-05 g/L	ALOGPS
logP	9.01	ALOGPS
logP	11.3	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	188.68 m³·mol⁻¹	ChemAxon
Polarizability	81.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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	splash10-0a4i-1906466000-50f1cc2f3bf1142a23fd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Faradiol laurate,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0400519000-470f80bf4be43da2469d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-057l-2600901000-b5f8418c5ae3e7cd2cd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0171-8905700000-9e8e39d70b2ad6414621	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0200409000-80169feff884469026c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-0400903000-bdf8547d95de18b710bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-1200900000-16b01e80d3cb088988c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000009000-7c8e84b143905697d27e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0200209000-c4969681115171eabcf5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-2900833000-d24dfffc77db402cd96c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1020719000-b814552266443235c613	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0573-9342101000-d20fe8a7726ec01a8bcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9230200000-8f80413549f93f7d6506	Spectrum