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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:36 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029473

Secondary Accession Numbers

HMDB29473

Metabolite Identification

Common Name

Isoeugenitin

Description

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

Structure

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


  Mrv0541 05061304472D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    4.2868    0.8250    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
    3.5724   -0.4125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029473

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O2

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

> <INCHI_KEY>
DFAAYQHTFVTATL-UHFFFAOYSA-N

> <FORMULA>
C12H12O4

> <MOLECULAR_WEIGHT>
220.2213

> <EXACT_MASS>
220.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.472020242227757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2,8-dimethyl-4H-chromen-4-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.573738071333333

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.13460687770931

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.075582295137467

> <JCHEM_PKA_STRONGEST_BASIC>
-4.733356851460285

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
60.592500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-methoxy-2,8-dimethylchromen-4-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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   15                                                            
CONECT    4    6    8                                                       
CONECT    5    9   10                                                       
CONECT    6    1    4   16                                                  
CONECT    7    2   10   12                                                  
CONECT    8    4   11   13                                                  
CONECT    9    5   11   14                                                  
CONECT   10    5    7   15                                                  
CONECT   11    8    9   12                                                  
CONECT   12    7   11   16                                                  
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    3   10                                                       
CONECT   16    6   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0029473
HETATM    1  C1  UNL     1      -4.331  -0.325  -0.092  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.159   0.263  -0.569  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.913  -0.109  -0.081  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.740  -1.062   0.886  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.450  -1.407   1.352  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.339  -2.359   2.312  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.651  -0.776   0.825  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.953  -1.023   1.194  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.211  -1.863   2.057  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.021  -0.343   0.615  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.735   0.598  -0.350  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.847   1.357  -1.004  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.501   0.818  -0.685  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.478   0.192  -0.157  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.806   0.521  -0.606  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.953   1.554  -1.651  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.230  -1.412   0.048  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.542   0.125   0.910  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.160  -0.155  -0.804  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.602  -1.561   1.303  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.441  -2.712   2.737  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.038  -0.539   0.906  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.496   2.404  -1.114  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.743   1.378  -0.345  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.061   0.876  -1.990  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.253   2.394  -1.379  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.728   1.168  -2.664  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.971   1.998  -1.653  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    7    7
CONECT    6   21
CONECT    7    8   14
CONECT    8    9    9   10
CONECT   10   11   11   22
CONECT   11   12   13
CONECT   12   23   24   25
CONECT   13   14
CONECT   14   15   15
CONECT   15   16
CONECT   16   26   27   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-amino-4-(4-toluidino)Benzoic acid	HMDB
3-amino-4-[(4-Methylphenyl)amino]benzoic acid	HMDB
5-Hydroxy-7-methoxy-2,8-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-2,8-dimethyl-4H-chromen-4-one

Traditional Name

5-hydroxy-7-methoxy-2,8-dimethylchromen-4-one

CAS Registry Number

519-18-6

SMILES

COC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O2

InChI Identifier

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

InChI Key

DFAAYQHTFVTATL-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-2-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029473)
Cytoplasm (HMDB: HMDB0029473)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029473)

Source

Endogenous

Endogenous (HMDB: HMDB0029473)

Plant

Plant (HMDB: HMDB0029473)

Exogenous

Food

Food (HMDB: HMDB0029473)

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029473)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	147.5 - 148 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	233.8 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	0.9 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.57	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.08	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	22.47 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]+	155.508	30932474
DeepCCS	[M-H]-	153.15	30932474
DeepCCS	[M-2H]-	186.044	30932474
DeepCCS	[M+Na]+	161.601	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	141.8	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.	6.08 minutes	32390414
Predicted by Siyang on May 30, 2022	13.5614 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1823.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	399.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	240.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	512.0 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	770.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1124.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	450.7 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	1494.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	401.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	393.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	414.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	304.0 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	60.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoeugenitin	COC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O2	2842.8	Standard polar	33892256
Isoeugenitin	COC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O2	2061.4	Standard non polar	33892256
Isoeugenitin	COC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O2	1992.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoeugenitin,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C)OC2=C1C	2194.9	Semi standard non polar	33892256
Isoeugenitin,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C)OC2=C1C	2424.5	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 - Isoeugenitin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdo-0950000000-58c4d2247ee238bc1a21	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoeugenitin GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-2290000000-00d0943259943f0c057a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoeugenitin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoeugenitin 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 - Isoeugenitin 10V, Positive-QTOF	splash10-00di-0090000000-746970136ffd188f3830	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenitin 20V, Positive-QTOF	splash10-00di-0390000000-52643846b30176d34649	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenitin 40V, Positive-QTOF	splash10-0l0b-2910000000-feef0354bef8b420f32e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenitin 10V, Negative-QTOF	splash10-014i-0090000000-973351288155193e6bc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenitin 20V, Negative-QTOF	splash10-014i-0290000000-671e98f24e9c1c1b40cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenitin 40V, Negative-QTOF	splash10-0f79-5910000000-5085cc33cb41b819b264	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenitin 10V, Negative-QTOF	splash10-014i-0090000000-bb4d7358d100c4deaa15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenitin 20V, Negative-QTOF	splash10-014i-0090000000-0e711e0764d7a5997525	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenitin 40V, Negative-QTOF	splash10-0673-9810000000-8d3d0bf411efa4041b70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenitin 10V, Positive-QTOF	splash10-00di-0090000000-557d2a052f7d486aca13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenitin 20V, Positive-QTOF	splash10-00di-0090000000-51b738757071121c2ad1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenitin 40V, Positive-QTOF	splash10-0pb9-4900000000-eaef264474cdd2a4c0cc	2021-09-22	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

FDB000595

KNApSAcK ID

C00050926

Chemspider ID

30776775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12310980

PDB ID

Not Available

ChEBI ID

174117

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1809731

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 Isoeugenitin (HMDB0029473)

MOL for HMDB0029473 (Isoeugenitin)

3D MOL for HMDB0029473 (Isoeugenitin)

3D SDF for HMDB0029473 (Isoeugenitin)

3D-SDF for HMDB0029473 (Isoeugenitin)

PDB for HMDB0029473 (Isoeugenitin)

3D PDB for HMDB0029473 (Isoeugenitin)

SMILES for HMDB0029473 (Isoeugenitin)

INCHI for HMDB0029473 (Isoeugenitin)

Structure for HMDB0029473 (Isoeugenitin)

3D Structure for HMDB0029473 (Isoeugenitin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra