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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:56 UTC

Update Date

2022-03-07 02:53:05 UTC

HMDB ID

HMDB0031704

Secondary Accession Numbers

HMDB31704

Metabolite Identification

Common Name

Danielone

Description

Danielone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Danielone has been detected, but not quantified in, fruits and papayas (Carica papaya). This could make danielone a potential biomarker for the consumption of these foods. Danielone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Danielone.

Structure

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


  Mrv0541 05061306052D          

 15 15  0  0  0  0            999 V2000
    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
    1.4289    0.8250    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
    1.4289    2.4750    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031704

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3

> <INCHI_KEY>
ZTBAPEIDNUHRNC-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.69730929704323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.09473743566666665

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.840947231966592

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.623166399673008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3322995263493516

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
53.07030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
danielone

> <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       4.001  -2.310   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3    6    8                                                       
CONECT    4    6    9                                                       
CONECT    5    7   11                                                       
CONECT    6    3    4    7                                                  
CONECT    7    5    6   12                                                  
CONECT    8    3   10   14                                                  
CONECT    9    4   10   15                                                  
CONECT   10    8    9   13                                                  
CONECT   11    5                                                            
CONECT   12    7                                                            
CONECT   13   10                                                            
CONECT   14    1    8                                                       
CONECT   15    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0031704
HETATM    1  C1  UNL     1       3.904   1.381   0.010  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.293   0.128  -0.089  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.923  -0.074  -0.052  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.059   0.989   0.090  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.334   0.829   0.132  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.170   1.989   0.282  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.571   3.139   0.372  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.626   2.081   0.352  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.346   0.934   0.267  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.792  -0.455   0.022  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.064  -1.562  -0.124  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.453  -2.835  -0.229  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.849  -3.076  -0.195  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.409  -1.350  -0.158  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.330  -2.406  -0.302  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.960   1.754   1.062  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.947   1.260  -0.406  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.348   2.127  -0.584  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.458   1.996   0.173  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.867   2.640   1.302  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.948   2.781  -0.480  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.252   1.153  -0.121  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.865  -0.656   0.047  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.987  -4.170  -0.359  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.283  -2.787   0.775  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.298  -2.481  -1.013  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.946  -3.328  -0.378  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   10   10
CONECT    6    7    7    8
CONECT    8    9   20   21
CONECT    9   22
CONECT   10   11   23
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   24   25   26
CONECT   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4'-Dihydroxy-3',5'-dimethoxyacetophenone	ChEBI
3',5'-Dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone	ChEBI
2-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-ethanone	HMDB
a-Hydroxyacetosyringone	HMDB

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one

Traditional Name

danielone

CAS Registry Number

90426-22-5

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)CO

InChI Identifier

InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3

InChI Key

ZTBAPEIDNUHRNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aryl alkyl ketone
Phenol ether
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Alpha-hydroxy ketone
Ether
Hydrocarbon derivative
Organic oxide
Primary alcohol
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:4316 )
primary alcohol (CHEBI:4316 )
dimethoxybenzene (CHEBI:4316 )
aromatic ketone (CHEBI:4316 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031704)
Cytoplasm (HMDB: HMDB0031704)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031704)

Source

Endogenous

Endogenous (HMDB: HMDB0031704)

Plant

Plant (HMDB: HMDB0031704)

Exogenous

Food

Food (HMDB: HMDB0031704)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031704)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	415700 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.78 g/L	ALOGPS
logP	0.63	ALOGPS
logP	0.095	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.62	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.07 m³·mol⁻¹	ChemAxon
Polarizability	20.7 Å³	ChemAxon
Number of Rings	1	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]+	149.295	31661259
DarkChem	[M-H]-	148.063	31661259
DeepCCS	[M+H]+	143.461	30932474
DeepCCS	[M-H]-	140.993	30932474
DeepCCS	[M-2H]-	176.349	30932474
DeepCCS	[M+Na]+	151.845	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	150.2	32859911
AllCCS	[M+Na]+	151.3	32859911
AllCCS	[M-H]-	145.1	32859911
AllCCS	[M+Na-2H]-	145.7	32859911
AllCCS	[M+HCOO]-	146.4	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.	2.86 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1593 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1438.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	271.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	351.1 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	360.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	763.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	302.2 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	1038.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	240.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	450.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	258.2 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	144.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Danielone	COC1=CC(=CC(OC)=C1O)C(=O)CO	3068.8	Standard polar	33892256
Danielone	COC1=CC(=CC(OC)=C1O)C(=O)CO	1792.4	Standard non polar	33892256
Danielone	COC1=CC(=CC(OC)=C1O)C(=O)CO	1918.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Danielone,1TMS,isomer #1	COC1=CC(C(=O)CO)=CC(OC)=C1O[Si](C)(C)C	1943.3	Semi standard non polar	33892256
Danielone,1TMS,isomer #2	COC1=CC(C(=O)CO[Si](C)(C)C)=CC(OC)=C1O	2000.7	Semi standard non polar	33892256
Danielone,2TMS,isomer #1	COC1=CC(C(=O)CO[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	2007.2	Semi standard non polar	33892256
Danielone,1TBDMS,isomer #1	COC1=CC(C(=O)CO)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	2214.3	Semi standard non polar	33892256
Danielone,1TBDMS,isomer #2	COC1=CC(C(=O)CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	2261.3	Semi standard non polar	33892256
Danielone,2TBDMS,isomer #1	COC1=CC(C(=O)CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	2489.6	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 - Danielone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-1900000000-bc398ebf9e0d908c37fc	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Danielone GC-MS (2 TMS) - 70eV, Positive	splash10-0ukc-9373000000-7046746fcd9d836cb9f2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Danielone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Danielone 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 - Danielone 10V, Positive-QTOF	splash10-03di-0390000000-32c8d545f96f52e41fa6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danielone 20V, Positive-QTOF	splash10-03e9-1960000000-687863f53be8f6d901e2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danielone 40V, Positive-QTOF	splash10-001r-2900000000-90faea6b8d2fef8da097	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danielone 10V, Negative-QTOF	splash10-03di-0290000000-959e402c61ec2c18b652	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danielone 20V, Negative-QTOF	splash10-03e9-1930000000-e2c1aee01f9cdd54afe5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danielone 40V, Negative-QTOF	splash10-052r-5900000000-685e14c8ff1192ac90e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danielone 10V, Positive-QTOF	splash10-03di-0960000000-949016735303769c7425	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danielone 20V, Positive-QTOF	splash10-03di-3790000000-80a6817b0c0d3e2345ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danielone 40V, Positive-QTOF	splash10-056r-8900000000-811623073d4adf73f534	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danielone 10V, Negative-QTOF	splash10-03di-0190000000-b30fd73f0c9e8d79ab17	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danielone 20V, Negative-QTOF	splash10-003i-2900000000-acf70e1fc374845eaae7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Danielone 40V, Negative-QTOF	splash10-0a4i-9110000000-71cab293925d9938c0eb	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart 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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Danielone

METLIN ID

Not Available

PubChem Compound

146167

PDB ID

Not Available

ChEBI ID

4316

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1827521

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 Danielone (HMDB0031704)

MOL for HMDB0031704 (Danielone)

3D MOL for HMDB0031704 (Danielone)

3D SDF for HMDB0031704 (Danielone)

3D-SDF for HMDB0031704 (Danielone)

PDB for HMDB0031704 (Danielone)

3D PDB for HMDB0031704 (Danielone)

SMILES for HMDB0031704 (Danielone)

INCHI for HMDB0031704 (Danielone)

Structure for HMDB0031704 (Danielone)

3D Structure for HMDB0031704 (Danielone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra