Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-12 17:32:16 UTC

Update Date

2023-02-21 17:30:04 UTC

HMDB ID

HMDB0060533

Secondary Accession Numbers

HMDB60533

Metabolite Identification

Common Name

Nirvanol

Description

Nirvanol, also known as normephenytoin, belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group. Nirvanol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Nirvanol.

Structure

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

[NO NAME]
  Mrv0541 04171215342D          
Created with ChemWriter - http://chemwriter.com
 15 16  0  0  0  0            999 V2000
    2.0082    1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    0.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060533

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(NC(=O)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)

> <INCHI_KEY>
UDTWZFJEMMUFLC-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.2252

> <EXACT_MASS>
204.089877638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.53820390349714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-phenylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.4414972183333328

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.081388996285291

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.824811572341558

> <JCHEM_PKA_STRONGEST_BASIC>
-8.426584922403455

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
54.641300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nirvanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-12         0                                  
HETATM    1  O   UNK     0       3.749   2.296   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.170   2.296   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       7.229   0.355   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       6.459   2.725   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.689   0.355   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.224  -0.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.213   1.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.689  -1.185   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.705   1.820   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   0.910   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.023  -1.955   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.355  -1.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.023  -3.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.355  -3.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.689  -4.265   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3    5    9                                                       
CONECT    4    7    9                                                       
CONECT    5    3    6    7    8                                             
CONECT    6    5   10                                                       
CONECT    7    1    4    5                                                  
CONECT    8    5   11   12                                                  
CONECT    9    2    3    4                                                  
CONECT   10    6                                                            
CONECT   11    8   13                                                       
CONECT   12    8   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   15                                                       
CONECT   15   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0060533
HETATM    1  C1  UNL     1      -1.795  -1.215  -1.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.304   0.188  -1.173  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.479   0.610   0.025  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.715  -0.203   0.218  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.841  -1.156   1.226  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.000  -1.887   1.334  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.055  -1.705   0.465  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.956  -0.768  -0.542  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.783  -0.038  -0.641  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.383   0.669   1.138  1.00  0.00           N  
HETATM   11  C10 UNL     1      -2.152   1.858   0.995  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.300   2.102   1.507  1.00  0.00           O  
HETATM   13  N2  UNL     1      -1.406   2.738   0.169  1.00  0.00           N  
HETATM   14  C11 UNL     1      -0.185   2.055  -0.176  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.861   2.593  -0.553  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.645  -1.267  -0.388  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.962  -1.876  -0.792  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.149  -1.517  -2.099  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.182   0.870  -1.201  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.720   0.394  -2.100  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.020  -1.306   1.909  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.103  -2.627   2.113  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.972  -2.280   0.546  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.771  -0.611  -1.232  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.765   0.684  -1.462  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.522   0.007   1.948  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.657   3.690  -0.143  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   10   14
CONECT    4    5    5    9
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   25
CONECT   10   11   26
CONECT   11   12   12   13
CONECT   13   14   27
CONECT   14   15   15
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethylphenylhydantoin, (+-)-isomer	HMDB
Ethylphenylhydantoin, (R)-isomer	HMDB
Ethylphenylhydantoin, (S)-isomer	HMDB
Ethylphenylhydantoin, 4-(11)C-labeled	HMDB
Desmethylmephenytoin	HMDB
Normephenytoin	HMDB
5-Phenyl-5-ethylhydantoin	HMDB
5-Ethyl-5-phenylhydantoin	HMDB
Ethylphenylhydantoin	HMDB

Chemical Formula

C₁₁H₁₂N₂O₂

Average Molecular Weight

204.2252

Monoisotopic Molecular Weight

204.089877638

IUPAC Name

5-ethyl-5-phenylimidazolidine-2,4-dione

Traditional Name

nirvanol

CAS Registry Number

Not Available

SMILES

CCC1(NC(=O)NC1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)

InChI Key

UDTWZFJEMMUFLC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Phenylhydantoins

Alternative Parents

Substituents

5-phenylhydantoin
Phenylimidazolidine
Alpha-amino acid or derivatives
5-monosubstituted hydantoin
N-acyl urea
Ureide
Monocyclic benzene moiety
Benzenoid
Dicarboximide
Urea
Carbonic acid derivative
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazolidine-2,4-dione (CHEBI:79441 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060533)

Organ

Kidney (HMDB: HMDB0060533)
Liver (HMDB: HMDB0060533)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060533)

Cellular substructure

Cytoplasm (HMDB: HMDB0060533)

Source

Endogenous

Endogenous (HMDB: HMDB0060533)

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	0.74 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.44	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.64 m³·mol⁻¹	ChemAxon
Polarizability	20.54 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.371	31661259
DarkChem	[M-H]-	144.86	31661259
DeepCCS	[M+H]+	153.639	30932474
DeepCCS	[M-H]-	151.281	30932474
DeepCCS	[M-2H]-	184.93	30932474
DeepCCS	[M+Na]+	159.898	30932474
AllCCS	[M+H]+	144.7	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	148.7	32859911
AllCCS	[M+Na]+	149.8	32859911
AllCCS	[M-H]-	146.9	32859911
AllCCS	[M+Na-2H]-	147.1	32859911
AllCCS	[M+HCOO]-	147.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.73 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6246 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nirvanol	CCC1(NC(=O)NC1=O)C1=CC=CC=C1	2990.6	Standard polar	33892256
Nirvanol	CCC1(NC(=O)NC1=O)C1=CC=CC=C1	1894.6	Standard non polar	33892256
Nirvanol	CCC1(NC(=O)NC1=O)C1=CC=CC=C1	1934.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nirvanol,1TMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)NC(=O)N1[Si](C)(C)C	1965.2	Semi standard non polar	33892256
Nirvanol,1TMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)NC(=O)N1[Si](C)(C)C	1967.4	Standard non polar	33892256
Nirvanol,1TMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)NC(=O)N1[Si](C)(C)C	2895.1	Standard polar	33892256
Nirvanol,1TMS,isomer #2	CCC1(C2=CC=CC=C2)NC(=O)N([Si](C)(C)C)C1=O	1964.8	Semi standard non polar	33892256
Nirvanol,1TMS,isomer #2	CCC1(C2=CC=CC=C2)NC(=O)N([Si](C)(C)C)C1=O	1918.5	Standard non polar	33892256
Nirvanol,1TMS,isomer #2	CCC1(C2=CC=CC=C2)NC(=O)N([Si](C)(C)C)C1=O	2737.3	Standard polar	33892256
Nirvanol,2TMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	1819.2	Semi standard non polar	33892256
Nirvanol,2TMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	1954.5	Standard non polar	33892256
Nirvanol,2TMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	2397.1	Standard polar	33892256
Nirvanol,1TBDMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C	2192.4	Semi standard non polar	33892256
Nirvanol,1TBDMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C	2179.3	Standard non polar	33892256
Nirvanol,1TBDMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C	2911.9	Standard polar	33892256
Nirvanol,1TBDMS,isomer #2	CCC1(C2=CC=CC=C2)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2218.2	Semi standard non polar	33892256
Nirvanol,1TBDMS,isomer #2	CCC1(C2=CC=CC=C2)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2145.8	Standard non polar	33892256
Nirvanol,1TBDMS,isomer #2	CCC1(C2=CC=CC=C2)NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2799.1	Standard polar	33892256
Nirvanol,2TBDMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2269.3	Semi standard non polar	33892256
Nirvanol,2TBDMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2394.1	Standard non polar	33892256
Nirvanol,2TBDMS,isomer #1	CCC1(C2=CC=CC=C2)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2531.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nirvanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ugj-1900000000-136aefce02ce76fb04ff	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nirvanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nirvanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nirvanol 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 - Nirvanol 10V, Positive-QTOF	splash10-0a59-0890000000-5548798bdee85e8ad8b7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nirvanol 20V, Positive-QTOF	splash10-001i-0900000000-d0f132c1a5eeffde2568	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nirvanol 40V, Positive-QTOF	splash10-0ue9-8900000000-1a4dfff7e7c72e6f8212	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nirvanol 10V, Negative-QTOF	splash10-0udi-0390000000-c8bafac7831ff1d35d4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nirvanol 20V, Negative-QTOF	splash10-0w29-3970000000-cb8cdf245074b01ed183	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nirvanol 40V, Negative-QTOF	splash10-0f6x-9800000000-a11e740c93262e5592b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nirvanol 10V, Positive-QTOF	splash10-0a4i-0290000000-4e19a105c63f67836d30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nirvanol 20V, Positive-QTOF	splash10-067i-1920000000-0c7772b388f0c2f69ab4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nirvanol 40V, Positive-QTOF	splash10-014i-5900000000-b028ba10d1457f93594f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nirvanol 10V, Negative-QTOF	splash10-0udi-3090000000-9500eb58d200c5b11e7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nirvanol 20V, Negative-QTOF	splash10-0006-9400000000-95658cce5ac14c2722d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nirvanol 40V, Negative-QTOF	splash10-0006-9200000000-6491543152ab0bfd2a94	2021-10-12	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

82605

KEGG Compound ID

C14916

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nirvanol

METLIN ID

Not Available

PubChem Compound

91480

PDB ID

Not Available

ChEBI ID

79441

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

Not Available

Showing metabocard for Nirvanol (HMDB0060533)

MOL for HMDB0060533 (Nirvanol)

3D MOL for HMDB0060533 (Nirvanol)

3D SDF for HMDB0060533 (Nirvanol)

3D-SDF for HMDB0060533 (Nirvanol)

PDB for HMDB0060533 (Nirvanol)

3D PDB for HMDB0060533 (Nirvanol)

SMILES for HMDB0060533 (Nirvanol)

INCHI for HMDB0060533 (Nirvanol)

Structure for HMDB0060533 (Nirvanol)

3D Structure for HMDB0060533 (Nirvanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra