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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:49:53 UTC

Update Date

2023-02-21 17:26:37 UTC

HMDB ID

HMDB0038510

Secondary Accession Numbers

HMDB38510

Metabolite Identification

Common Name

6-Methoxymellein

Description

6-Methoxymellein, also known as 6-MHMD-isocoumarin, belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. 6-Methoxymellein has been detected, but not quantified in, a few different foods, such as carrots (Daucus carota ssp. sativus), root vegetables, and wild carrots (Daucus carota). This could make 6-methoxymellein a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6-Methoxymellein.

Structure

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


  Mrv0541 05061310302D          

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    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
    2.8579    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038510

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)OC(C)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3

> <INCHI_KEY>
AIFNAMVERSBWPS-UHFFFAOYSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.10463914338557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.4219497236666663

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.558200879688641

> <JCHEM_PKA_STRONGEST_BASIC>
-4.061756958961616

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
54.25580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxymellein

> <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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   14                                                            
CONECT    3    6    7                                                       
CONECT    4    7    8                                                       
CONECT    5    8    9                                                       
CONECT    6    1    3   15                                                  
CONECT    7    3    4   10                                                  
CONECT    8    4    5   14                                                  
CONECT    9    5   10   12                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   15                                                  
CONECT   12    9                                                            
CONECT   13   11                                                            
CONECT   14    2    8                                                       
CONECT   15    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0038510
HETATM    1  C1  UNL     1      -3.697  -1.807  -0.091  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.488  -0.500  -0.599  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.209   0.043  -0.552  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.977   1.310  -1.038  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.737   1.906  -1.022  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.519   3.175  -1.512  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.325   1.184  -0.486  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.149  -0.098   0.019  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.139  -0.648  -0.027  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.257  -0.872   0.583  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.417  -0.017   1.041  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.643  -0.898   1.092  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.672   1.013   0.103  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.644   1.775  -0.447  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.797   2.930  -0.903  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.247  -1.916   0.930  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.779  -2.024   0.004  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.194  -2.541  -0.746  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.852   1.837  -1.451  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.219   3.762  -1.913  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.303  -1.660   0.366  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.606  -1.600  -0.202  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.916  -1.452   1.485  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.155   0.377   2.043  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.051  -0.952   0.063  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.356  -1.913   1.457  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.372  -0.414   1.802  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   19
CONECT    5    6    7    7
CONECT    6   20
CONECT    7    8   14
CONECT    8    9    9   10
CONECT    9   21
CONECT   10   11   22   23
CONECT   11   12   13   24
CONECT   12   25   26   27
CONECT   13   14
CONECT   14   15   15
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one	ChEBI
3,4-Dihydro-8-hydroxy-6-methoxy-3-methylisocoumarin	ChEBI
3-Methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin	ChEBI
6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin	ChEBI
6-MHMD-Isocoumarin	ChEBI
3,4-dihydro-8-Hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one	HMDB
Antibiotic LL-N313a	HMDB
Isocoumarin	HMDB
LL-N313a	HMDB
6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin, (R)-(-)-isomer	MeSH, HMDB

Chemical Formula

C₁₁H₁₂O₄

Average Molecular Weight

208.2106

Monoisotopic Molecular Weight

208.073558872

IUPAC Name

8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

Traditional Name

6-methoxymellein

CAS Registry Number

13410-15-6

SMILES

COC1=CC(O)=C2C(=O)OC(C)CC2=C1

InChI Identifier

InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3

InChI Key

AIFNAMVERSBWPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isochromanes (CHEBI:16252 )
a small molecule (6-METHOXYMELLEIN )

Ontology

Not Available

Exogenous (HMDB: HMDB0038510)

Food

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	75 - 76 °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	2.97 g/L	ALOGPS
logP	2.06	ALOGPS
logP	2.42	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.26 m³·mol⁻¹	ChemAxon
Polarizability	21.1 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]+	148.494	31661259
DarkChem	[M-H]-	147.727	31661259
DeepCCS	[M+H]+	148.115	30932474
DeepCCS	[M-H]-	145.757	30932474
DeepCCS	[M-2H]-	179.545	30932474
DeepCCS	[M+Na]+	154.5	30932474
AllCCS	[M+H]+	145.8	32859911
AllCCS	[M+H-H2O]+	141.6	32859911
AllCCS	[M+NH4]+	149.7	32859911
AllCCS	[M+Na]+	150.8	32859911
AllCCS	[M-H]-	146.7	32859911
AllCCS	[M+Na-2H]-	146.9	32859911
AllCCS	[M+HCOO]-	147.2	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.	5.45 minutes	32390414
Predicted by Siyang on May 30, 2022	13.4332 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.47 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2197.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	387.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	154.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	231.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	592.2 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	684.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1102.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	430.0 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	1369.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	383.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	444.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	349.2 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	53.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methoxymellein	COC1=CC(O)=C2C(=O)OC(C)CC2=C1	2903.5	Standard polar	33892256
6-Methoxymellein	COC1=CC(O)=C2C(=O)OC(C)CC2=C1	1873.9	Standard non polar	33892256
6-Methoxymellein	COC1=CC(O)=C2C(=O)OC(C)CC2=C1	1856.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Methoxymellein,1TMS,isomer #1	COC1=CC2=C(C(=O)OC(C)C2)C(O[Si](C)(C)C)=C1	1914.6	Semi standard non polar	33892256
6-Methoxymellein,1TBDMS,isomer #1	COC1=CC2=C(C(=O)OC(C)C2)C(O[Si](C)(C)C(C)(C)C)=C1	2182.7	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 - 6-Methoxymellein GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-0900000000-061d6423fe204dada398	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxymellein GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-1190000000-61e509659cdac5da285d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxymellein 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 - 6-Methoxymellein 10V, Positive-QTOF	splash10-0a4i-0290000000-5cb43d7f8e2a12058461	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymellein 20V, Positive-QTOF	splash10-0a4i-1960000000-d424daf3d806fe39867d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymellein 40V, Positive-QTOF	splash10-00rw-2900000000-6c072322fd99a7553da3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymellein 10V, Negative-QTOF	splash10-0bt9-0890000000-98a8fc6f8d69cf5e11d7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymellein 20V, Negative-QTOF	splash10-0bt9-0960000000-acc2bdf7629a8d7b719b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymellein 40V, Negative-QTOF	splash10-000b-2900000000-ef5fffbb60c6bd22a8be	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymellein 10V, Positive-QTOF	splash10-0a4i-0090000000-f1b9a89f9653fb07743a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymellein 20V, Positive-QTOF	splash10-0a4i-0950000000-552cbacc2fca7862f085	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymellein 40V, Positive-QTOF	splash10-06g0-2910000000-359bfe42610099dcd1ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymellein 10V, Negative-QTOF	splash10-0a4i-0090000000-01af25d4eb5cb12278e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymellein 20V, Negative-QTOF	splash10-0bt9-0950000000-ccf50223a1aace736947	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxymellein 40V, Negative-QTOF	splash10-00dm-2900000000-129399cd77aecc4086a4	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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
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

6-Methoxymellein

METLIN ID

Not Available

PubChem Compound

93040

PDB ID

Not Available

ChEBI ID

16252

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 6-Methoxymellein (HMDB0038510)

MOL for HMDB0038510 (6-Methoxymellein)

3D MOL for HMDB0038510 (6-Methoxymellein)

3D SDF for HMDB0038510 (6-Methoxymellein)

3D-SDF for HMDB0038510 (6-Methoxymellein)

PDB for HMDB0038510 (6-Methoxymellein)

3D PDB for HMDB0038510 (6-Methoxymellein)

SMILES for HMDB0038510 (6-Methoxymellein)

INCHI for HMDB0038510 (6-Methoxymellein)

Structure for HMDB0038510 (6-Methoxymellein)

3D Structure for HMDB0038510 (6-Methoxymellein)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra