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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:14:37 UTC

Update Date

2022-03-07 02:55:09 UTC

HMDB ID

HMDB0037001

Secondary Accession Numbers

HMDB37001

Metabolite Identification

Common Name

Santene hydrate

Description

Santene hydrate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on Santene hydrate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Santene hydric acid	Generator
(2-exo,3-endo)-2,3-Dimethyl-bicyclo[2.2.1]heptan-2-ol	HMDB

Chemical Formula

C₉H₁₆O

Average Molecular Weight

140.2227

Monoisotopic Molecular Weight

140.120115134

IUPAC Name

2,3-dimethylbicyclo[2.2.1]heptan-2-ol

Traditional Name

2,3-dimethylbicyclo[2.2.1]heptan-2-ol

CAS Registry Number

59432-92-7

SMILES

CC1C2CCC(C2)C1(C)O

InChI Identifier

InChI=1S/C9H16O/c1-6-7-3-4-8(5-7)9(6,2)10/h6-8,10H,3-5H2,1-2H3

InChI Key

DXAQHKPBQZSMSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037001)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037001)

Source

Endogenous

Endogenous (HMDB: HMDB0037001)

Plant

Poaceae (HMDB: HMDB0037001)

Animal

Animal (HMDB: HMDB0037001)

Exogenous

Food

Food (HMDB: HMDB0037001)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037001)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037001)

Cellular process

Cell signaling (HMDB: HMDB0037001)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037001)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037001)

Nutrient

Nutrient (HMDB: HMDB0037001)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037001)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037001)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	102 - 103 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.06 g/L	ALOGPS
logP	2.15	ALOGPS
logP	1.67	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	19.91	ChemAxon
pKa (Strongest Basic)	-0.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	41 m³·mol⁻¹	ChemAxon
Polarizability	16.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	131.014	31661259
DarkChem	[M-H]-	125.702	31661259
DeepCCS	[M+H]+	135.11	30932474
DeepCCS	[M-H]-	132.321	30932474
DeepCCS	[M-2H]-	169.047	30932474
DeepCCS	[M+Na]+	144.325	30932474
AllCCS	[M+H]+	129.9	32859911
AllCCS	[M+H-H2O]+	125.4	32859911
AllCCS	[M+NH4]+	134.1	32859911
AllCCS	[M+Na]+	135.3	32859911
AllCCS	[M-H]-	133.1	32859911
AllCCS	[M+Na-2H]-	134.6	32859911
AllCCS	[M+HCOO]-	136.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Santene hydrate	CC1C2CCC(C2)C1(C)O	1547.4	Standard polar	33892256
Santene hydrate	CC1C2CCC(C2)C1(C)O	1071.1	Standard non polar	33892256
Santene hydrate	CC1C2CCC(C2)C1(C)O	1082.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Santene hydrate,1TMS,isomer #1	CC1C2CCC(C2)C1(C)O[Si](C)(C)C	1149.4	Semi standard non polar	33892256
Santene hydrate,1TBDMS,isomer #1	CC1C2CCC(C2)C1(C)O[Si](C)(C)C(C)(C)C	1422.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Santene hydrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9300000000-9239c7e6c716f7b94cda	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Santene hydrate GC-MS (1 TMS) - 70eV, Positive	splash10-00rb-9500000000-cdb83c69e9b19125136a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Santene hydrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Santene hydrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 10V, Positive-QTOF	splash10-00dl-0900000000-3cc6244ab8f278226ce3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 20V, Positive-QTOF	splash10-00dl-3900000000-400efa27ef8d088dba97	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 40V, Positive-QTOF	splash10-066s-9300000000-f754bec46eea737dd3d7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 10V, Negative-QTOF	splash10-000i-0900000000-95bc0357c66adc0ab46e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 20V, Negative-QTOF	splash10-000i-0900000000-60711cafddfdddc7eb77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 40V, Negative-QTOF	splash10-00dr-6900000000-89b093263be0a681b862	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 10V, Negative-QTOF	splash10-000i-0900000000-7a3e0d9ddd696eb974cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 20V, Negative-QTOF	splash10-000i-0900000000-c458f09e6091931ba80e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 40V, Negative-QTOF	splash10-000i-0900000000-0287f1395bd9c83d045d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 10V, Positive-QTOF	splash10-00dj-6900000000-ee9b809d871205e689a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 20V, Positive-QTOF	splash10-074m-8900000000-e9d17ee12195bf2ec109	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santene hydrate 40V, Positive-QTOF	splash10-092a-9200000000-0768c0d5805d641a6f38	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015976

KNApSAcK ID

C00011055

Chemspider ID

24224328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12315274

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Santene hydrate (HMDB0037001)

MOL for HMDB0037001 (Santene hydrate)

3D MOL for HMDB0037001 (Santene hydrate)

3D SDF for HMDB0037001 (Santene hydrate)

3D-SDF for HMDB0037001 (Santene hydrate)

PDB for HMDB0037001 (Santene hydrate)

3D PDB for HMDB0037001 (Santene hydrate)

SMILES for HMDB0037001 (Santene hydrate)

INCHI for HMDB0037001 (Santene hydrate)

Structure for HMDB0037001 (Santene hydrate)

3D Structure for HMDB0037001 (Santene hydrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra