ContaminantDB: 19'-Hexanoyloxymytiloxanthin

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:04:20 UTC

Update Date

2016-11-09 01:19:07 UTC

Accession Number

CHEM030670

Identification

Common Name

19'-Hexanoyloxymytiloxanthin

Class

Small Molecule

Description

19'-Hexanoyloxymytiloxanthin is found in mollusks. 19'-Hexanoyloxymytiloxanthin is isolated from the edible mussel (Mytilus edulis).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4Z,6Z,8E,10E,12Z,14E)-17-(1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethynyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoic acid	HMDB

Chemical Formula

C₄₆H₆₄O₆

Average Molecular Mass

712.997 g/mol

Monoisotopic Mass

712.470 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2E,4Z,6Z,8E,10E,12Z,14E)-17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethynyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

Traditional Name

SMILES

CCCCCC(=O)OC\C(=C\C=C/C(/C)=C\C=C\C=C(/C)\C=C/C=C(\C)C(=O)CC1(O)C(C)CC(=O)CC1(C)C)C#CC1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16-,21-17-,33-18+,34-19-,35-22+,38-23+

InChI Key

LIBOJHYHDLWKKI-ZOKYUFNTSA-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
Fatty alcohol ester
B'-hydroxy-alpha,beta-unsaturated-ketone
Fatty acid ester
Beta-hydroxy ketone
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Enone
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.00099 g/L	ALOGPS
logP	7.34	ALOGPS
logP	8.92	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	221.81 m³·mol⁻¹	ChemAxon
Polarizability	86.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-0002-9100146000-6b574335df6e8f62d82c	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 (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 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 (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-3100179100-7a231fe3a5888744293b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-6312693000-e389874aac2c975405e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-7312951000-9af9d8343429369dd44c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-9300045700-08d16158f6389f61581d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-8900042100-c84e6262617744dffdad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ke-9400112000-f8b178c29f3cc4e9b47d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ot-8900042600-748d7042abaed58441c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-9300010000-f82a0c2f819529b937b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9000100000-0a1eefd9369e8b605551	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-2000049000-9542d5eee760a5b44910	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1110179000-169f9f362412c79ba69c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-055g-6102590000-c2a411eea2e779b6c179	Spectrum