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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:31:26 UTC

Update Date

2022-03-07 03:17:36 UTC

HMDB ID

HMDB0059823

Secondary Accession Numbers

HMDB59823

Metabolite Identification

Common Name

Prehnitene

Description

Prehnitene, also known as prehnitol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Prehnitene is possibly neutral. These are compounds containing a benzene ring which bears a methane group.

Structure

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

10263
  Mrv1652303202019012D          

 24 24  0  0  0  0            999 V2000
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059823

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C([H])C(=C(C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3

> <INCHI_KEY>
UOHMMEJUHBCKEE-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.021252519109932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetramethylbenzene

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.026931373333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.2228

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetramethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 10263                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       5.747   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.081   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -2.310   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       7.908  -2.017   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       5.747  -3.265   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       6.702   2.310   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       5.747   3.265   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       4.793   2.310   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.557   1.597   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.253   1.247   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.603  -0.057   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.603  -1.483   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       8.892  -0.057   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.242   1.247   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.937   1.597   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.253  -2.787   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.557  -3.137   0.000  0.00  0.00           H+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   12                                                  
CONECT    7    1   13   14   15                                             
CONECT    8    2   16   17   18                                             
CONECT    9    3   20   21   22                                             
CONECT   10    4   19   23   24                                             
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    8                                                            
CONECT   18    8                                                            
CONECT   19   10                                                            
CONECT   20    9                                                            
CONECT   21    9                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   10                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prehnitol	ChEBI

Chemical Formula

C₁₀H₁₄

Average Molecular Weight

134.2182

Monoisotopic Molecular Weight

134.109550448

IUPAC Name

1,2,3,4-tetramethylbenzene

Traditional Name

1,2,3,4-tetramethylbenzene

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C(C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3

InChI Key

UOHMMEJUHBCKEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tetramethylbenzene (CHEBI:38997 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059823)

Source

Exogenous

Exogenous (HMDB: HMDB0059823)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.031 g/L	ALOGPS
logP	4.07	ALOGPS
logP	4.03	ChemAxon
logS	-3.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	46.22 m³·mol⁻¹	ChemAxon
Polarizability	17.02 Å³	ChemAxon
Number of Rings	1	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]+	129.107	31661259
DarkChem	[M-H]-	127.081	31661259
DeepCCS	[M+H]+	148.709	30932474
DeepCCS	[M-H]-	146.719	30932474
DeepCCS	[M-2H]-	180.054	30932474
DeepCCS	[M+Na]+	154.802	30932474
AllCCS	[M+H]+	124.8	32859911
AllCCS	[M+H-H2O]+	120.4	32859911
AllCCS	[M+NH4]+	128.9	32859911
AllCCS	[M+Na]+	130.1	32859911
AllCCS	[M-H]-	124.3	32859911
AllCCS	[M+Na-2H]-	125.9	32859911
AllCCS	[M+HCOO]-	127.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prehnitene	[H]C1=C([H])C(=C(C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	1808.5	Standard polar	33892256
Prehnitene	[H]C1=C([H])C(=C(C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	1193.0	Standard non polar	33892256
Prehnitene	[H]C1=C([H])C(=C(C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	1334.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Prehnitene EI-B (Non-derivatized)	splash10-014i-4900000000-28da1a5b7cbbccda1f38	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Prehnitene CI-B (Non-derivatized)	splash10-000i-0900000000-72f3f4dc86cbc594259e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Prehnitene EI-B (Non-derivatized)	splash10-014i-4900000000-28da1a5b7cbbccda1f38	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Prehnitene CI-B (Non-derivatized)	splash10-000i-0900000000-72f3f4dc86cbc594259e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prehnitene GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3900000000-74a8e03648e32bae639e	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prehnitene 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 - Prehnitene 10V, Positive-QTOF	splash10-000i-0900000000-4611abcb869468b1fa70	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehnitene 20V, Positive-QTOF	splash10-000i-0900000000-06a4fe1a9da3ac5427c4	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehnitene 40V, Positive-QTOF	splash10-0v00-9300000000-f3cb280395f8494e693c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehnitene 10V, Negative-QTOF	splash10-001i-0900000000-05d9aa7c63c8c1b8b31e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehnitene 20V, Negative-QTOF	splash10-001i-0900000000-19fdd4802bab4898a43f	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehnitene 40V, Negative-QTOF	splash10-00lr-2900000000-974e18eb3001abf2957e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehnitene 10V, Positive-QTOF	splash10-0019-5900000000-10777b22ab7f07472f40	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehnitene 20V, Positive-QTOF	splash10-001i-9500000000-07776fd135790c887320	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehnitene 40V, Positive-QTOF	splash10-004i-9100000000-98b28b6b012c48e62514	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehnitene 10V, Negative-QTOF	splash10-001i-0900000000-f5fa2e4eafb73a2ce5ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehnitene 20V, Negative-QTOF	splash10-001i-0900000000-f5fa2e4eafb73a2ce5ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prehnitene 40V, Negative-QTOF	splash10-001i-2900000000-4ca7c509cbbe24c88488	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tetramethylbenzenes

METLIN ID

Not Available

PubChem Compound

10263

PDB ID

Not Available

ChEBI ID

38997

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

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Baker MV, Bosnich MJ, Brown DH, Byrne LT, Hesler VJ, Skelton BW, White AH, Williams CC: Azolium-linked cyclophanes: a comprehensive examination of conformations by 1H NMR spectroscopy and structural studies. J Org Chem. 2004 Oct 29;69(22):7640-52. [PubMed:15497992 ]
Sousa JP, Brancalion AP, Souza AB, Turatti IC, Ambrosio SR, Furtado NA, Lopes NP, Bastos JK: Validation of a gas chromatographic method to quantify sesquiterpenes in copaiba oils. J Pharm Biomed Anal. 2011 Mar 25;54(4):653-9. doi: 10.1016/j.jpba.2010.10.006. Epub 2010 Oct 16. [PubMed:21095089 ]
Zhu D, Kwon S, Pignatello JJ: Adsorption of single-ring organic compounds to wood charcoals prepared under different thermochemical conditions. Environ Sci Technol. 2005 Jun 1;39(11):3990-8. [PubMed:15984774 ]
Lynch DW, Perone VB, Schuler RL, Ushry WB, Lewis TR: Acute toxicity of tetramethylbenzenes: durene, isodurene and prehnitene. Drug Chem Toxicol. 1978;1(3):219-30. [PubMed:755669 ]
Zhang Q, He L, Liu JM, Wang W, Zhang J, Su CY: Pd2L2 metallacycles as molecular containers for small molecules. Dalton Trans. 2010 Dec 14;39(46):11171-9. doi: 10.1039/c0dt00406e. Epub 2010 Oct 21. [PubMed:20967343 ]
Hwang DH, Park MJ, Eom JH, Shim HK, Lee S, Yang NG, Lian D, Suh MC, Chin BD: Synthesis of a new polymeric host material for efficient organic electro-phosphorescent devices. J Nanosci Nanotechnol. 2008 Sep;8(9):4649-52. [PubMed:19049077 ]
Zou RQ, Bu XH, Zhang RH: Novel eclipsed 2D cadmium(II) coordination polymers with open-channel structure constructed from terephthalate and 3-(2-pyridyl)pyrazole: crystal structures, emission properties, and inclusion of guest molecules. Inorg Chem. 2004 Aug 23;43(17):5382-6. [PubMed:15310217 ]
Kralj P, Zupan M, Stavber S: Remarkable effect of water on functionalization of the phenyl ring in methyl-substituted benzene derivatives with F-TEDA-BF4. J Org Chem. 2006 May 12;71(10):3880-8. [PubMed:16674064 ]
Bellows D, Gingras E, Aly SM, Abd-El-Aziz AS, Leclerc M, Harvey PD: Organometallic and conjugated organic polymers held together by strong electrostatic interactions to form luminescent hybrid materials. Inorg Chem. 2008 Dec 15;47(24):11720-33. doi: 10.1021/ic801461j. [PubMed:19007160 ]
Pawlukojc A, Natkaniec I, Bator G, Sobczyk L, Grech E, Nowicka-Scheibe J: Low frequency internal modes of 1,2,4,5-tetramethylbenzene, tetramethylpyrazine and tetramethyl-1,4-benzoquinone INS, Raman, infrared and theoretical DFT studies. Spectrochim Acta A Mol Biomol Spectrosc. 2006 Mar 1;63(3):766-73. Epub 2005 Aug 10. [PubMed:16098791 ]
Berube JF, Gagnon K, Fortin D, Decken A, Harvey PD: Solution and solid-state properties of luminescent M-M bond-containing coordination/organometallic polymers using the RNC-M2(dppm)2-CNR building blocks (M = Pd, Pt; R = Aryl, Alkyl). Inorg Chem. 2006 Apr 3;45(7):2812-23. [PubMed:16562938 ]
Schneider CJ, Moubaraki B, Cashion JD, Turner DR, Leita BA, Batten SR, Murray KS: Spin crossover in di-, tri- and tetranuclear, mixed-ligand tris(pyrazolyl)methane iron(II) complexes. Dalton Trans. 2011 Jul 14;40(26):6939-51. doi: 10.1039/c0dt01725f. Epub 2011 Jun 6. [PubMed:21643603 ]
Jalowiecki P, Janasik B: Physiologically-based toxicokinetic modeling of durene (1,2,3,5-tetramethylbenzene) and isodurene (1,2,4,5-tetramethylbenzene) in humans. Int J Occup Med Environ Health. 2007;20(2):155-65. [PubMed:17638682 ]
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Showing metabocard for Prehnitene (HMDB0059823)

MOL for HMDB0059823 (Prehnitene)

3D MOL for HMDB0059823 (Prehnitene)

3D SDF for HMDB0059823 (Prehnitene)

3D-SDF for HMDB0059823 (Prehnitene)

PDB for HMDB0059823 (Prehnitene)

3D PDB for HMDB0059823 (Prehnitene)

SMILES for HMDB0059823 (Prehnitene)

INCHI for HMDB0059823 (Prehnitene)

Structure for HMDB0059823 (Prehnitene)

3D Structure for HMDB0059823 (Prehnitene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra