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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:45 UTC

Update Date

2023-02-21 17:19:39 UTC

HMDB ID

HMDB0030580

Secondary Accession Numbers

HMDB30580

Metabolite Identification

Common Name

(R)-Shinanolone

Description

(R)-Shinanolone belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on (R)-Shinanolone.

Structure

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


  Mrv0541 05061305222D          

 14 15  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030580

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(=O)CCC2O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,8,12,14H,2-3H2,1H3

> <INCHI_KEY>
JOCZVRFSKAUXRP-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.062623520566728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dihydroxy-6-methyl-1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.9101696689999996

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.36282494086311

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.897003929567925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.131960064386191

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
52.86430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    6    7                                                       
CONECT    5    6   10                                                       
CONECT    6    1    4    5                                                  
CONECT    7    4    8   11                                                  
CONECT    8    2    7   12                                                  
CONECT    9    3   11   13                                                  
CONECT   10    5   11   14                                                  
CONECT   11    7    9   10                                                  
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0030580
HETATM    1  C1  UNL     1       3.597  -0.853  -0.069  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.248  -0.256  -0.166  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.022   1.043  -0.606  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.757   1.576  -0.687  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.482   2.862  -1.118  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.315   0.767  -0.310  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.118  -0.522   0.129  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.164  -1.024   0.198  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.292  -1.316   0.512  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.622  -0.942   1.835  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.512  -1.081  -0.340  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.833   0.364  -0.540  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.679   1.262  -0.371  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.892   2.499  -0.276  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.581  -1.788  -0.663  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.767  -1.116   0.993  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.382  -0.211  -0.491  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.878   1.663  -0.898  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.170   3.517  -1.408  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.293  -2.037   0.545  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.019  -2.386   0.570  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.442   0.035   1.891  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.335  -1.604  -1.302  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.356  -1.605   0.155  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.587   0.663   0.240  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.341   0.490  -1.518  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    8
CONECT    3    4   18
CONECT    4    5    6    6
CONECT    5   19
CONECT    6    7   13
CONECT    7    8    8    9
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   23   24
CONECT   12   13   25   26
CONECT   13   14   14
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₂O₃

Average Molecular Weight

192.2112

Monoisotopic Molecular Weight

192.07864425

IUPAC Name

4,8-dihydroxy-6-methyl-1,2,3,4-tetrahydronaphthalen-1-one

Traditional Name

4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C(=O)CCC2O)C(O)=C1

InChI Identifier

InChI=1S/C11H12O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,8,12,14H,2-3H2,1H3

InChI Key

JOCZVRFSKAUXRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030580)
Cytoplasm (HMDB: HMDB0030580)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030580)

Source

Endogenous

Endogenous (HMDB: HMDB0030580)

Plant

Plant (HMDB: HMDB0030580)

Exogenous

Food

Food (HMDB: HMDB0030580)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030580)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	110 - 111 °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	6.12 g/L	ALOGPS
logP	0.88	ALOGPS
logP	1.91	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	52.86 m³·mol⁻¹	ChemAxon
Polarizability	20.06 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]+	143.313	31661259
DarkChem	[M-H]-	140.945	31661259
DeepCCS	[M+H]+	140.946	30932474
DeepCCS	[M-H]-	138.55	30932474
DeepCCS	[M-2H]-	173.192	30932474
DeepCCS	[M+Na]+	147.79	30932474
AllCCS	[M+H]+	142.3	32859911
AllCCS	[M+H-H2O]+	138.0	32859911
AllCCS	[M+NH4]+	146.3	32859911
AllCCS	[M+Na]+	147.5	32859911
AllCCS	[M-H]-	142.9	32859911
AllCCS	[M+Na-2H]-	143.2	32859911
AllCCS	[M+HCOO]-	143.7	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.	3.86 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1071 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1763.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	322.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	138.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	436.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	583.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	64.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	883.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	355.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1267.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	348.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	171.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	95.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Shinanolone	CC1=CC2=C(C(=O)CCC2O)C(O)=C1	2825.7	Standard polar	33892256
(R)-Shinanolone	CC1=CC2=C(C(=O)CCC2O)C(O)=C1	1918.7	Standard non polar	33892256
(R)-Shinanolone	CC1=CC2=C(C(=O)CCC2O)C(O)=C1	1875.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Shinanolone,1TMS,isomer #1	CC1=CC(O)=C2C(=O)CCC(O[Si](C)(C)C)C2=C1	1870.9	Semi standard non polar	33892256
(R)-Shinanolone,1TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C2C(=O)CCC(O)C2=C1	1903.3	Semi standard non polar	33892256
(R)-Shinanolone,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(=O)CCC(O[Si](C)(C)C)C2=C1	1901.0	Semi standard non polar	33892256
(R)-Shinanolone,1TBDMS,isomer #1	CC1=CC(O)=C2C(=O)CCC(O[Si](C)(C)C(C)(C)C)C2=C1	2140.9	Semi standard non polar	33892256
(R)-Shinanolone,1TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC(O)C2=C1	2164.9	Semi standard non polar	33892256
(R)-Shinanolone,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)CCC(O[Si](C)(C)C(C)(C)C)C2=C1	2365.2	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 - (R)-Shinanolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q1-0900000000-ac18135021b0c5b0ae77	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Shinanolone GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2295000000-f3a744fd17e1492a951e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Shinanolone 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 - (R)-Shinanolone 10V, Positive-QTOF	splash10-004l-0900000000-62aad4a6c7014d3080e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Shinanolone 20V, Positive-QTOF	splash10-004i-1900000000-6ddf1857c90957dc5fb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Shinanolone 40V, Positive-QTOF	splash10-0aru-5900000000-e6f7c2a07015397646ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Shinanolone 10V, Negative-QTOF	splash10-0006-0900000000-00c833f8ffcb26de33b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Shinanolone 20V, Negative-QTOF	splash10-0006-0900000000-fbe896532bd6ff3ac99a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Shinanolone 40V, Negative-QTOF	splash10-0a4l-4900000000-a618e9c54827e3a9c12e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Shinanolone 10V, Positive-QTOF	splash10-0006-0900000000-90cab6ad8b1247e3d661	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Shinanolone 20V, Positive-QTOF	splash10-0006-0900000000-3f0ddfd55e953844e431	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Shinanolone 40V, Positive-QTOF	splash10-0a4i-1900000000-6f4aec620f541d78720a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Shinanolone 10V, Negative-QTOF	splash10-0006-0900000000-3b8fc77e2c5dffca7765	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Shinanolone 20V, Negative-QTOF	splash10-006x-0900000000-2f563cb125578f95c53c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Shinanolone 40V, Negative-QTOF	splash10-0a4i-3900000000-b55dee1b7202c6fb0ef2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB002471

KNApSAcK ID

Not Available

Chemspider ID

10192793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12315505

PDB ID

Not Available

ChEBI ID

172433

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (R)-Shinanolone (HMDB0030580)

MOL for HMDB0030580 ((R)-Shinanolone)

3D MOL for HMDB0030580 ((R)-Shinanolone)

3D SDF for HMDB0030580 ((R)-Shinanolone)

3D-SDF for HMDB0030580 ((R)-Shinanolone)

PDB for HMDB0030580 ((R)-Shinanolone)

3D PDB for HMDB0030580 ((R)-Shinanolone)

SMILES for HMDB0030580 ((R)-Shinanolone)

INCHI for HMDB0030580 ((R)-Shinanolone)

Structure for HMDB0030580 ((R)-Shinanolone)

3D Structure for HMDB0030580 ((R)-Shinanolone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra