ContaminantDB: Valenciachrome

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:56:21 UTC

Update Date

2016-11-09 01:19:05 UTC

Accession Number

CHEM030503

Identification

Common Name

Valenciachrome

Class

Small Molecule

Description

Valenciachrome is found in citrus. Valenciachrome is a constituent of Californian Valencia orange juice (Citrus sp.).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,8-Epoxy-5,8-dihydro-3-hydroxy-12'-apo-b,y-carotenol, 9ci	HMDB

Chemical Formula

C₂₇H₄₀O₃

Average Molecular Mass

412.605 g/mol

Monoisotopic Mass

412.298 g/mol

CAS Registry Number

88853-51-4

IUPAC Name

2-[(2Z,4E,6E,8Z,10E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

Traditional Name

2-[(2Z,4E,6E,8Z,10E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

SMILES

C\C(CCCO)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1

InChI Identifier

InChI=1S/C27H40O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-9,11-13,15,17,23-24,28-29H,10,14,16,18-19H2,1-6H3/b8-7-,13-9+,20-11+,21-12+,22-15-

InChI Key

SMTGOURXPBLNQN-IOCJBXAWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Long chain fatty alcohol
Benzofuran
Fatty alcohol
Fatty acyl
Cyclic alcohol
Dihydrofuran
Secondary alcohol
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.0042 g/L	ALOGPS
logP	6.23	ALOGPS
logP	4.52	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.43 m³·mol⁻¹	ChemAxon
Polarizability	49.72 Å³	ChemAxon
Number of Rings	2	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	splash10-0frb-1309000000-8a8715aebe7223b334fe	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0006-4231690000-d61928439e458b12bb73	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-01ot-0129300000-6c0a757e59b2fe1b1caa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f92-3954000000-1568f76e6a1ab70dc95b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067l-8921000000-e0367bca434b482361f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0015900000-4c447bc45858845a9cde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-0219500000-9a9a6450aeba3037de9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ke-4749000000-f9a34809902502a1497c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2219400000-b09c06e354a0eefda83c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-116r-3974200000-560245904553073f03fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0535-4900000000-43a18697db90eaa15b96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0014900000-257518cd24cb21909516	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0109800000-08bad65e57792c15176a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-0039000000-7b51908c2eab006fa145	Spectrum