Showing Compound Methyl apo-6'-lycopenate (FDB018519)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:46 UTC

Update date

2018-05-29 01:37:13 UTC

Primary ID

FDB018519

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl apo-6'-lycopenate

Description

Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate, also known as methyl 6'-apo-9'z-lycopen-6'-Oate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate.

CAS Number

22255-21-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoic acid	HMDB
Methyl (7Z,9Z,9'z)-6'-apo-y-caroten-6'-Oic acid	Generator
Methyl 6'-apo-9'z-lycopen-6'-Oate	HMDB
Methyl 6'-apo-9'z-lycopen-6'-Oic acid	HMDB
Methyl 6'-apo-g-carotenoate, 8CI	db_source
Methyl apo-6'-lycopenate	db_source
Methyl apo-6'-lycopenoate	biospider

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00053 g/L	ALOGPS
logP	8.12	ALOGPS
logP	8.92	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-6.8	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	14	ChemAxon
Refractivity	165.81 m³·mol⁻¹	ChemAxon
Polarizability	61.11 Å³	ChemAxon
Number of Rings	0	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

C33H44O2

IUPAC name

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate

InChI Identifier

InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3/b10-9+,19-12+,20-14+,23-13+,26-25+,28-16+,29-17+,30-21+,31-22+,32-24+

InChI Key

SLFLEAITCHGGJK-VCZKBJCCSA-N

Isomeric SMILES

COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C

Average Molecular Weight

472.7013

Monoisotopic Molecular Weight

472.334130652

Classification

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 acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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 83.85%; H 9.38%; O 6.77%	DFC
Melting Point	Mp 141-144° (137-145°)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Methyl 6'-apo-9'Z-lycopen-6'-oate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-3101900000-4f4598327f4525ece35f	Spectrum
Predicted GC-MS	Methyl 6'-apo-9'Z-lycopen-6'-oate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006y-0213900000-40378f2a40df95c6514a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-0749200000-1a562a489d05915d1003	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-3229200000-f9007fc06a1983a5d42e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-b95948f09b053455c2dc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-1000900000-c85355b900795fffd818	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-6111900000-c67a8e0ce7f6d1274e24	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0124900000-ee0e535c60eee8264643	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05g0-4139800000-41198e0a2d0691fadd0c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0c0r-1009100000-e1aca8eae66ebeb21404	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fe3-1107900000-c5221ad4cf9c5fdfd150	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-1109200000-ccaf03546ac7da834a45	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01po-9755200000-2de1d222e04da0212a76	2021-09-24	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

LLH87-B:LLH88-C

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00023106

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

No data available in table

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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

Showing Compound Methyl apo-6'-lycopenate (FDB018519)

Structure for FDB018519 (Methyl apo-6'-lycopenate)