Showing Compound (3beta,9beta)-7-Drimene-3,11,12-triol (FDB014875)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:31 UTC

Update date

2019-11-26 03:10:51 UTC

Primary ID

FDB014875

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(3beta,9beta)-7-Drimene-3,11,12-triol

Description

(3beta,9beta)-7-Drimene-3,11,12-triol belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group (3beta,9beta)-7-Drimene-3,11,12-triol has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make (3beta,9beta)-7-drimene-3,11,12-triol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3beta,9beta)-7-Drimene-3,11,12-triol.

CAS Number

101470-79-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(3b,9b)-7-Drimene-3,11,12-triol	Generator
(3Β,9β)-7-drimene-3,11,12-triol	Generator
[1R-(1alpha,4Abeta,6alpha,8aalpha)]-1,4,4a,5,6,7,8,8a-octahydro-6-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedimethanol	HMDB
[1R-(1alpha,4abeta,6alpha,8aalpha)]-1,4,4a,5,6,7,8,8a-Octahydro-6-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedimethanol	biospider

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.04 g/L	ALOGPS
logP	1.71	ALOGPS
logP	0.85	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	14.96	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.69 m³·mol⁻¹	ChemAxon
Polarizability	29.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H26O3

IUPAC name

5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol

InChI Identifier

InChI=1S/C15H26O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h4,11-13,16-18H,5-9H2,1-3H3

InChI Key

FLJVCTAWIDPKTG-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)C(O)CCC2(C)C(CO)C(CO)=CCC12

Average Molecular Weight

254.3651

Monoisotopic Molecular Weight

254.188194698

Classification

Description

Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclic alcohols and derivatives

Alternative Parents

Substituents

Cyclic alcohol
Secondary alcohol
Hydrocarbon derivative
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

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 70.83%; H 10.30%; O 18.87%	DFC
Melting Point	Mp 165-166°	DFC
Optical Rotation	[a]20D -10.9 (c, 1.1 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(3beta,9beta)-7-Drimene-3,11,12-triol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-0790000000-7f925817159dd1924993	Spectrum
Predicted GC-MS	(3beta,9beta)-7-Drimene-3,11,12-triol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-3019800000-f356f82c224f11575a99	Spectrum
Predicted GC-MS	(3beta,9beta)-7-Drimene-3,11,12-triol, 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	splash10-00kr-0090000000-7ccba86f2ca726c75f14	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-0390000000-82a2c638b15f4c891cdd	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-2930000000-9015136a04f85b62adf2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-850177b4515390a92498	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kg9-0090000000-86d8448c813ee0e11fc3	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-1980000000-ca336b5249ab518228e6	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-26d6e75df60b55a24104	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2940000000-e1b320259daad9ab9b80	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9420000000-8b0a572a363c32243cfa	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-de70c161715abc959607	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-0090000000-fe4413f66b8c4df7b137	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-0190000000-7de79b6281289c93f146	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

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36053

CRC / DFC (Dictionary of Food Compounds) ID

JWX06-H:JWX07-I

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00020279

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 (3beta,9beta)-7-Drimene-3,11,12-triol (FDB014875)

Structure for FDB014875 ((3beta,9beta)-7-Drimene-3,11,12-triol)