ContaminantDB: Nigroxanthin

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:07:09 UTC

Update Date

2016-11-09 01:19:08 UTC

Accession Number

CHEM030741

Identification

Common Name

Nigroxanthin

Class

Small Molecule

Description

Nigroxanthin is found in fruits. Nigroxanthin is a constituent of the ripe pods of red paprika Capsicum annuum var. longum.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3R,6's)-3',18'-didehydro-beta,epsilon-Carotene-3,6'-diol	HMDB

Chemical Formula

C₄₀H₅₄O₂

Average Molecular Mass

566.856 g/mol

Monoisotopic Mass

566.412 g/mol

CAS Registry Number

158312-69-7

IUPAC Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(1-hydroxy-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(1-hydroxy-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1(O)C(=C)C=CCC1(C)C

InChI Identifier

InChI=1S/C40H54O2/c1-30(18-13-20-32(3)23-24-37-34(5)28-36(41)29-38(37,7)8)16-11-12-17-31(2)19-14-21-33(4)25-27-40(42)35(6)22-15-26-39(40,9)10/h11-25,27,36,41-42H,6,26,28-29H2,1-5,7-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+

InChI Key

BYJIOUBZISYXSQ-JEFJXCMXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Tertiary alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	0.00071 g/L	ALOGPS
logP	8.47	ALOGPS
logP	8.63	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.81 m³·mol⁻¹	ChemAxon
Polarizability	72.64 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	splash10-0udi-2200190000-f6ab7139e943af8c0962	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7300039000-344afc0393f7a2ca8108	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Nigroxanthin,1TMS,#1" TMS) - 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_2_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_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0222390000-dae654eacee8d1843ff9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-1698610000-67d20a62272fa9037b15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-4794110000-6268027152728a5ae251	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0200090000-70244e4885a30594c6a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0200190000-b2831b967d1042d34009	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-0951250000-b5d5aab689f1722da3b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0101090000-54f4a4eb1be2c77ff70f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-0227290000-f3af77e3e43ec5eb451b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-008a-0139110000-18629a76c9a2eb78a870	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0111290000-a631529d41890ff3dd3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0369460000-a098829ff6aa79385acf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-1039300000-fe457c75e59d132ada00	Spectrum