Showing Compound 7,8-Dehydroastaxanthianthin (FDB015828)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:04 UTC

Update date

2019-11-26 03:12:17 UTC

Primary ID

FDB015828

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

7,8-Dehydroastaxanthianthin

Description

7,8-Dehydroastaxanthianthin 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 7,8-Dehydroastaxanthianthin.

CAS Number

19866-02-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(3S,3's)-7,8-didehydro-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione	HMDB
(3S,3'S)-7,8-Didehydro-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione	biospider
(3S,3's)-7,8-Didehydroastaxanthin	HMDB
(3S,3'S)-7,8-Didehydroastaxanthin	biospider
7,8-Dehydroastaxanthianthin	db_source
7,8-didehydro-3,3'-Dihydroxy-b,b-carotene-4,4'-dione	HMDB
7,8-Didehydro-3,3'-dihydroxy-b,b-carotene-4,4'-dione	db_source
7,8-Didehydroastaxanthin	HMDB
Asterinic acid	HMDB

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	7.09	ALOGPS
logP	7.99	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.23 m³·mol⁻¹	ChemAxon
Polarizability	72.58 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

C40H50O4

IUPAC name

6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15Z)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

InChI Identifier

InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15-,28-16+,29-19+,30-20-

InChI Key

BZQRJBLJDFPOBX-FOERLQQGSA-N

Isomeric SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)C#CC1=C(C)C(=O)C(O)CC1(C)C

Average Molecular Weight

594.8226

Monoisotopic Molecular Weight

594.370910088

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
Cyclohexenone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

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 80.77%; H 8.47%; O 10.76%	DFC
Melting Point	Mp 211-212°	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	7,8-Dehydroastaxanthianthin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056r-2000090000-ae04315a6ec8a2fecc7d	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-4000019000-ef86be73dc566aede672	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, "7,8-Dehydroastaxanthianthin,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TBDMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TBDMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7,8-Dehydroastaxanthianthin, TBDMS_2_6, 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	splash10-0002-0232390000-339157b2c822cc328bc0	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0295620000-4ad09117a5f1e298b4f5	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-1275910000-244d2e628a2ed087d57e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000090000-5ec5b776aa8894bd1457	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000090000-d70a8784666d5f768bfb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1334590000-914f554b1fe14a4d3be9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0153690000-fce78a3e5c582f53e2a3	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-0297860000-5202107137fffd9a0313	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05r3-0004900000-414bc6e3513192700222	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0001090000-b22cce9de8416c4e5dec	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-009f-0016090000-1bc0d7fa8be612f9961d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r2-0149230000-722ba484a4ac8ba3c0c5	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6443726

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36872

CRC / DFC (Dictionary of Food Compounds) ID

KKG96-G:KJR70-Q

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00023057

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 7,8-Dehydroastaxanthianthin (FDB015828)

Structure for FDB015828 (7,8-Dehydroastaxanthianthin)