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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:35 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029467

Secondary Accession Numbers

HMDB29467

Metabolite Identification

Common Name

Eugenitin

Description

Eugenitin belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Eugenitin has been detected, but not quantified in, cloves (Syzygium aromaticum) and herbs and spices. This could make eugenitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Eugenitin.

Structure

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


  Mrv0541 02241214322D          

 16 17  0  0  0  0            999 V2000
    0.0004   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029467

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(=O)C=C(C)O2)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3

> <INCHI_KEY>
RGTSAUBIQAKKLC-UHFFFAOYSA-N

> <FORMULA>
C12H12O4

> <MOLECULAR_WEIGHT>
220.2213

> <EXACT_MASS>
220.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.56084059178506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.573738071333333

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.130765633878685

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.971163318047784

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731885449471516

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
60.59250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eugenitin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.001  -4.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.001  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.385  -1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.385  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.385  -0.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.385  -1.924   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.617  -2.694   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.003  -0.386   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.617   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.617   1.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.385   2.694   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.385   4.234   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.001   1.924   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.617  -2.694   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.003  -1.924   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   10                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14    5   12                                                       
CONECT   15    3   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0029467
HETATM    1  C1  UNL     1      -2.922   2.599   0.090  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.878   1.204   0.055  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.700   0.497  -0.047  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.501   1.168  -0.119  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.704   0.467  -0.222  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.861   1.077  -0.292  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.993   0.406  -0.390  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.278   1.164  -0.466  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.014  -0.977  -0.422  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.810  -1.625  -0.350  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.774  -2.890  -0.376  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.611  -0.912  -0.246  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.582  -1.589  -0.175  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.541  -2.982  -0.209  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.760  -0.892  -0.074  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.058  -1.612   0.004  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.278   3.073  -0.675  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.979   2.923  -0.136  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.637   2.967   1.118  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.426   2.235  -0.100  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.125   0.454  -0.457  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.307   1.750  -1.410  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.418   1.817   0.427  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.931  -1.545  -0.502  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.425  -3.488  -0.157  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.884  -0.878   0.119  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.204  -2.153  -0.948  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.052  -2.256   0.890  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   20
CONECT    5    6   12   12
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   21   22   23
CONECT    9   10   24
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   25
CONECT   15   16
CONECT   16   26   27   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-7-methoxy-2,6-dimethyl-4H-1-benzopyran-4-one	HMDB

Chemical Formula

C₁₂H₁₂O₄

Average Molecular Weight

220.2213

Monoisotopic Molecular Weight

220.073558872

IUPAC Name

5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one

Traditional Name

eugenitin

CAS Registry Number

480-12-6

SMILES

COC1=CC2=C(C(=O)C=C(C)O2)C(O)=C1C

InChI Identifier

InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3

InChI Key

RGTSAUBIQAKKLC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

chromones (CHEBI:67491 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029467)
Cytoplasm (HMDB: HMDB0029467)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029467)

Source

Endogenous

Endogenous (HMDB: HMDB0029467)

Plant

Plant (HMDB: HMDB0029467)

Exogenous

Food

Food (HMDB: HMDB0029467)

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029467)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	162 °C	Not Available
Boiling Point	402.20 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	233.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.878 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	2.23	ALOGPS
logP	2.57	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.97	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.59 m³·mol⁻¹	ChemAxon
Polarizability	22.56 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
DeepCCS	[M+H]+	148.988	30932474
DeepCCS	[M-H]-	146.63	30932474
DeepCCS	[M-2H]-	179.516	30932474
DeepCCS	[M+Na]+	155.082	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	149.8	32859911
AllCCS	[M+Na]+	151.0	32859911
AllCCS	[M-H]-	148.7	32859911
AllCCS	[M+Na-2H]-	148.6	32859911
AllCCS	[M+HCOO]-	148.6	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.	5.96 minutes	32390414
Predicted by Siyang on May 30, 2022	14.287 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.38 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1903.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	438.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	183.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	269.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	532.1 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	816.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1205.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	461.4 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	1526.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	413.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	445.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	329.7 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	73.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eugenitin	COC1=CC2=C(C(=O)C=C(C)O2)C(O)=C1C	2937.3	Standard polar	33892256
Eugenitin	COC1=CC2=C(C(=O)C=C(C)O2)C(O)=C1C	2028.0	Standard non polar	33892256
Eugenitin	COC1=CC2=C(C(=O)C=C(C)O2)C(O)=C1C	2011.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eugenitin,1TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1C)C(=O)C=C(C)O2	2186.5	Semi standard non polar	33892256
Eugenitin,1TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1C)C(=O)C=C(C)O2	2424.8	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 - Eugenitin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-0940000000-d9bdf0ebc0d87cb5a120	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eugenitin GC-MS (1 TMS) - 70eV, Positive	splash10-00ba-2090000000-9a8604e9515be68e58c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eugenitin 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 - Eugenitin 10V, Positive-QTOF	splash10-00di-0090000000-88af1b170bc773d27d77	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenitin 20V, Positive-QTOF	splash10-00di-0390000000-b8b9ed8693002d6e5366	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenitin 40V, Positive-QTOF	splash10-0072-1900000000-96dd99845122b2117a92	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenitin 10V, Negative-QTOF	splash10-014i-0090000000-75940eecc799af91da49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenitin 20V, Negative-QTOF	splash10-014i-0290000000-5a6dac40186abdcdccc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenitin 40V, Negative-QTOF	splash10-03dr-3900000000-83dd94f21f5fa86c0ad3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenitin 10V, Negative-QTOF	splash10-014i-0090000000-bb4d7358d100c4deaa15	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenitin 20V, Negative-QTOF	splash10-0gb9-0190000000-5efee543cb94d4b65576	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenitin 40V, Negative-QTOF	splash10-0991-1900000000-f9b7272014dbd931bc92	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenitin 10V, Positive-QTOF	splash10-00di-0090000000-557d2a052f7d486aca13	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenitin 20V, Positive-QTOF	splash10-00di-0090000000-9d4e5c17e926b5d7c65a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eugenitin 40V, Positive-QTOF	splash10-0k9i-1900000000-aec34c783f83af0ebedb	2021-09-25	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

FDB000588

KNApSAcK ID

C00039177

Chemspider ID

2340764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eugenitin

METLIN ID

Not Available

PubChem Compound

3083581

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1500521

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 Eugenitin (HMDB0029467)

MOL for HMDB0029467 (Eugenitin)

3D MOL for HMDB0029467 (Eugenitin)

3D SDF for HMDB0029467 (Eugenitin)

3D-SDF for HMDB0029467 (Eugenitin)

PDB for HMDB0029467 (Eugenitin)

3D PDB for HMDB0029467 (Eugenitin)

SMILES for HMDB0029467 (Eugenitin)

INCHI for HMDB0029467 (Eugenitin)

Structure for HMDB0029467 (Eugenitin)

3D Structure for HMDB0029467 (Eugenitin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra