Showing Compound Lucidenic acid D2 (FDB015322)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:46 UTC

Update date

2019-11-26 03:11:26 UTC

Primary ID

FDB015322

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Lucidenic acid D2

Description

Lucidenic acid D2, also known as lucidenate D2, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Lucidenic acid D2.

CAS Number

98665-16-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
12b-Acetoxy-3,7,11,15-tetraoxo-25,26,27-trisnorlanost-8-en-24-Oic acid	HMDB
12b-Acetoxy-3,7,11,15-tetraoxo-25,26,27-trisnorlanost-8-en-24-oic acid	db_source
12b-Acetoxy-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-Oic acid, 9ci	HMDB
12b-Acetoxy-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-oic acid, 9CI	db_source
4-[16-(Acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoate	Generator
Lucidenate D2	Generator
Lucidenic acid D	HMDB
Lucidenic acid D2	db_source

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0074 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3.9	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	131.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.36 m³·mol⁻¹	ChemAxon
Polarizability	54.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C29H38O8

IUPAC name

4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid

InChI Identifier

InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)

InChI Key

LTJSBYAKDOGXLX-UHFFFAOYSA-N

Isomeric SMILES

CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

Average Molecular Weight

514.6072

Monoisotopic Molecular Weight

514.256668192

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
Bile acid, alcohol, or derivatives
Steroid ester
3-oxosteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
7-oxosteroid
Steroid
Cyclohexenone
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Ketone
Carboxylic acid ester
Cyclic ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Extracellular

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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 67.69%; H 7.44%; O 24.87%	DFC
Melting Point	Not Available
Optical Rotation	[a]22D +70.2 (c, 0.62 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Lucidenic acid D2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-1000900000-cc454d5b2656e8660fd5	Spectrum
Predicted GC-MS	Lucidenic acid D2, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-4110390000-9f7adf703599678587bb	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00mk-0000920000-4d8ccc0fae855948a63b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-0000900000-11b52ef41bd2066b1cd2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udj-4203900000-c8c24752c3e6436519e9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1000980000-e618a0ff7e3156484915	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-2000920000-851bd8607bc55bfedf8f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9020600000-4801a7eeaf89d17e467e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0000940000-a65aec04240080828611	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ac1-2005910000-9d00bb7e0f0f1ab8d945	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9315700000-487455b2601ba6ff1a1c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000490000-9d2c8124577dded0746d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fu-9003780000-5a261deb9dab7afe2abc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-8003910000-7477f0486799ac9fa71c	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

23247891

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36435

CRC / DFC (Dictionary of Food Compounds) ID

JZN84-A:JZN87-D

EAFUS ID

Not Available

Dr. Duke ID

Not Available

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

Processing...

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 Lucidenic acid D2 (FDB015322)

Structure for FDB015322 (Lucidenic acid D2)