ContaminantDB: Mucoxin

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:10:51 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025157

Identification

Common Name

Mucoxin

Class

Small Molecule

Description

Mucoxin is found in alcoholic beverages. Mucoxin is a constituent of Rollinia mucosa (biriba)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Betalgil	HMDB
Emoren	HMDB
Mucaine	HMDB
Muthesa	HMDB
Oxaethacainum	HMDB
Oxaine	HMDB
Oxetacain	HMDB
Oxetacaina	HMDB
Oxetacaine	HMDB
Oxetacainum	HMDB
Oxethacaina	HMDB
Oxethacaine	HMDB
Oxethazaine	HMDB
Oxethazaine (JP15/usan)	HMDB
Oxethazine	HMDB
Robercain R	HMDB
Stomacain	HMDB
Strocain	HMDB
Tepilta	HMDB
Therap cat: local anesthetic	HMDB
Topicain	HMDB

Chemical Formula

C₃₇H₆₆O₇

Average Molecular Mass

622.916 g/mol

Monoisotopic Mass

622.481 g/mol

CAS Registry Number

183195-99-5

IUPAC Name

3-(6-hydroxy-6-{5-[3-hydroxy-5-(1-hydroxyoctadecyl)oxolan-2-yl]oxolan-2-yl}hexyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(6-hydroxy-6-{5-[3-hydroxy-5-(1-hydroxyoctadecyl)oxolan-2-yl]oxolan-2-yl}hexyl)-5-methyl-5H-furan-2-one

SMILES

CCCCCCCCCCCCCCCCCC(O)C1CC(O)C(O1)C1CCC(O1)C(O)CCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31(39)35-27-32(40)36(44-35)34-25-24-33(43-34)30(38)22-20-17-18-21-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3

InChI Key

DVOUJRUFCBNRQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
C-glycosyl compound
Glycosyl compound
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.00056 g/L	ALOGPS
logP	7.18	ALOGPS
logP	8.92	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	176.04 m³·mol⁻¹	ChemAxon
Polarizability	77.69 Å³	ChemAxon
Number of Rings	3	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	splash10-0a6u-7149121000-47e5c8d2917e0e4ce6f6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0002-5337924000-e50e78f4d3939b1fb5b0	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_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_3_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 (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_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Mucoxin,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0111039000-5496cbd3fa7573dc509c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ku-8582193000-7c61447c5208fa04586e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053j-9253130000-c051f5df4e021a75f441	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0010039000-208c8595379361f59a49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0umi-1365329000-9a1d9cc8fa4c37c6c4ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1191010000-9c87d776c759f6b953c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0004009000-9264c84bd2183192fa12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-3209047000-0ff7e03483c2c2b35fe2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-8692100000-c6a8df9c501fbfef4f6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abi-2201149000-1763e730905a2d4df9a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05bs-1011094000-823b4e6f1e59091a962b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9010000000-0215e31c0b6ec79d1467	Spectrum