Showing Compound b-Cryptoxanthin palmitate (FDB021647)

Record Information

Version

1.0

Creation date

2011-03-17 23:25:34 UTC

Update date

2019-11-26 03:20:39 UTC

Primary ID

FDB021647

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

b-Cryptoxanthin palmitate

Description

B-cryptoxanthin palmitate is a member of the class of compounds known as xanthophylls. Xanthophylls 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. B-cryptoxanthin palmitate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). B-cryptoxanthin palmitate can be found in papaya, which makes B-cryptoxanthin palmitate a potential biomarker for the consumption of this food product.

CAS Number

25671-24-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3,5,5-Trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl hexadecanoic acid	Generator
b-Cryptoxanthin palmitate	db_source
b-Cryptoxanthin palmitic acid	Generator
b-Cryptoxanthin; Hexadecanoyl	db_source

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00014 g/L	ALOGPS
logP	10.92	ALOGPS
logP	16.66	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	266.87 m³·mol⁻¹	ChemAxon
Polarizability	107.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C56H86O2

IUPAC name

3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl hexadecanoate

InChI Identifier

InChI=1S/C56H86O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h25-28,30-35,38-41,51H,12-24,29,36-37,42-44H2,1-11H3/b26-25+,32-27+,33-28+,40-38+,41-39+,45-30+,46-31+,47-34+,48-35+

InChI Key

YAOOAGLXXPOKMH-UTEGAOKCSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)C1

Average Molecular Weight

791.2808

Monoisotopic Molecular Weight

790.662781996

Classification

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
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 85.00%; H 10.95%; O 4.04%	DFC
Melting Point	Mp 114?	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-0576283900-45e08b7a2f47afcc65e5	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0977383000-ead694ba0360e0dd75c8	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-0944252300-ed698dc7d82625cd3e98	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0020040900-9108aacd9a8a0f4f6421	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-0040090300-d1871a093573f2cbb86d	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f7c-2020090000-a1aa01751a7864df0d9d	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-0400032900-c139bec477fc24ac75dc	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0824590200-fa350a6227065f6ffd95	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003i-1869652100-387e93e3d56d423b070d	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0021090700-b043337ab36554f0701f	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-2092070300-b1f54f02dd871dabeb79	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pdj-0912026100-38b27de5b95e52c8aa09	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

HCP52-Y:KKS95-N

EAFUS ID

Not Available

Dr. Duke ID

BETA-CRYPTOXANTHIN-PALMITATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Papaya	Expected but not quantified	Not Available	DUKE

Showing 1 to 1 of 1 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound b-Cryptoxanthin palmitate (FDB021647)

Structure for FDB021647 (b-Cryptoxanthin palmitate)