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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:01:18 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033307

Secondary Accession Numbers

HMDB33307

Metabolite Identification

Common Name

Moracin M

Description

Moracin M belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Moracin M has been detected, but not quantified in, fruits. This could make moracin m a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Moracin M.

Structure

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


  Mrv0541 02241216352D          

 18 20  0  0  0  0            999 V2000
    2.9369    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497    0.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -1.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -0.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    1.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033307

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H

> <INCHI_KEY>
LHPRYOJTASOZGJ-UHFFFAOYSA-N

> <FORMULA>
C14H10O4

> <MOLECULAR_WEIGHT>
242.2268

> <EXACT_MASS>
242.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07540473792696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.7888997373333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.26927428960336

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.643121623289865

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0465785209488643

> <JCHEM_POLAR_SURFACE_AREA>
73.83000000000001

> <JCHEM_REFRACTIVITY>
65.8555

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <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       5.482   0.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.802   1.354   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.266   1.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.415   0.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.084  -1.141   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.621  -1.249   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.290  -2.682   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.916  -1.027   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.624  -0.198   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.133  -0.914   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.879   0.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.049   1.689   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.517   1.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.691   2.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.122   1.518   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.231  -0.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.664  -0.685   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.664   2.682   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9   16                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    9   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    8   15   17                                                  
CONECT   17   16                                                            
CONECT   18    2                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0033307
HETATM    1  O1  UNL     1      -4.204   2.653   0.141  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.597   1.413  -0.002  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.321   0.248  -0.226  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.679  -0.966  -0.364  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.437  -2.109  -0.587  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.301  -0.979  -0.271  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.560   0.161  -0.050  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.106   0.048   0.034  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.637  -1.102  -0.087  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.958  -0.765   0.054  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.129  -1.494   0.026  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.357  -0.882   0.201  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.391   0.475   0.407  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.616   1.117   0.587  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.218   1.188   0.433  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.977   0.597   0.259  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.748   1.028   0.239  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.210   1.369   0.086  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.389   3.276  -0.642  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.394   0.285  -0.295  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.786  -2.674   0.185  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.810  -1.943  -0.381  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.296  -2.120  -0.263  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.095  -2.562  -0.137  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.283  -1.426   0.184  1.00  0.00           H  
HETATM   26  H8  UNL     1       6.488   0.629   0.574  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.248   2.258   0.595  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.646   2.276   0.261  1.00  0.00           H  
CONECT    1    2   19
CONECT    2    3    3   18
CONECT    3    4   20
CONECT    4    5    6    6
CONECT    5   21
CONECT    6    7   22
CONECT    7    8   18   18
CONECT    8    9    9   17
CONECT    9   10   23
CONECT   10   11   11   16
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14   15
CONECT   14   26
CONECT   15   16   16   27
CONECT   16   17
CONECT   18   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(6-Hydroxy-1-benzofuran-2-yl)-1,3-benzenediol	HMDB
5-(6-Hydroxy-1-benzofuran-2-yl)benzene-1,3-diol	HMDB
5-(6-Hydroxy-2-benzofuranyl)-1,3-benzenediol	HMDB
5-(6-Hydroxy-2-benzofuranyl)-1,3-benzenediol, 9ci	HMDB
5-(6-Hydroxy-benzofuran-2-yl)-benzene-1,3-diol	HMDB
5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol	HMDB
6,3',5'-Trihydroxy-2-phenylbenzofuran	HMDB
Veraphenol	HMDB
Moracin m	MeSH

Chemical Formula

C₁₄H₁₀O₄

Average Molecular Weight

242.2268

Monoisotopic Molecular Weight

242.057908808

IUPAC Name

5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

Traditional Name

5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

CAS Registry Number

56317-21-6

SMILES

OC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H

InChI Key

LHPRYOJTASOZGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033307)
Cell membrane (HMDB: HMDB0033307)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033307)

Source

Exogenous

Exogenous (HMDB: HMDB0033307)

Food

Food (HMDB: HMDB0033307)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033307)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033307)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	275 °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	0.29 g/L	ALOGPS
logP	2.67	ALOGPS
logP	2.79	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.86 m³·mol⁻¹	ChemAxon
Polarizability	25.08 Å³	ChemAxon
Number of Rings	3	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]+	157.124	31661259
DarkChem	[M-H]-	157.43	31661259
DeepCCS	[M+H]+	156.756	30932474
DeepCCS	[M-H]-	154.361	30932474
DeepCCS	[M-2H]-	187.465	30932474
DeepCCS	[M+Na]+	162.777	30932474
AllCCS	[M+H]+	153.7	32859911
AllCCS	[M+H-H2O]+	149.5	32859911
AllCCS	[M+NH4]+	157.5	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	153.1	32859911
AllCCS	[M+Na-2H]-	152.3	32859911
AllCCS	[M+HCOO]-	151.5	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.	5.5 minutes	32390414
Predicted by Siyang on May 30, 2022	11.523 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1414.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	325.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	533.6 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	389.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	904.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	391.5 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	1171.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	429.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	272.3 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	124.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moracin M	OC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1	5139.2	Standard polar	33892256
Moracin M	OC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1	2616.2	Standard non polar	33892256
Moracin M	OC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1	2756.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Moracin M,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=C(C3=CC(O)=CC(O)=C3)OC2=C1	2729.7	Semi standard non polar	33892256
Moracin M,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(C2=CC3=CC=C(O)C=C3O2)=C1	2716.9	Semi standard non polar	33892256
Moracin M,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC(C2=CC3=CC=C(O[Si](C)(C)C)C=C3O2)=C1	2711.0	Semi standard non polar	33892256
Moracin M,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2=CC3=CC=C(O)C=C3O2)=C1	2728.1	Semi standard non polar	33892256
Moracin M,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2=CC3=CC=C(O[Si](C)(C)C)C=C3O2)=C1	2764.7	Semi standard non polar	33892256
Moracin M,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=C(C3=CC(O)=CC(O)=C3)OC2=C1	3009.8	Semi standard non polar	33892256
Moracin M,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2=CC3=CC=C(O)C=C3O2)=C1	3010.0	Semi standard non polar	33892256
Moracin M,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=C1	3298.9	Semi standard non polar	33892256
Moracin M,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2=CC3=CC=C(O)C=C3O2)=C1	3316.1	Semi standard non polar	33892256
Moracin M,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2=CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=C1	3493.4	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 - Moracin M GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0490000000-7a9c2edeb62c30902bbd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracin M GC-MS (3 TMS) - 70eV, Positive	splash10-00du-6009400000-da094d01ea69ce61c2da	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracin M GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracin M 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 - Moracin M 10V, Positive-QTOF	splash10-0006-0090000000-c904fb61402f6d904533	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin M 20V, Positive-QTOF	splash10-0006-0190000000-65a31357be20995ded82	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin M 40V, Positive-QTOF	splash10-001i-1920000000-1b394584b3579a6dbd05	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin M 10V, Negative-QTOF	splash10-0006-0090000000-3241b602faea8547471b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin M 20V, Negative-QTOF	splash10-0006-0190000000-27d0bc0e4e7aec5bf10b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin M 40V, Negative-QTOF	splash10-0a5d-2920000000-0506b976cce329c69d21	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin M 10V, Negative-QTOF	splash10-0006-0090000000-871b46014990fc059dac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin M 20V, Negative-QTOF	splash10-0006-0090000000-871b46014990fc059dac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin M 40V, Negative-QTOF	splash10-0a4i-0920000000-d444d904f8137c726803	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin M 10V, Positive-QTOF	splash10-0006-0090000000-85ed7e68e0839986e2a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin M 20V, Positive-QTOF	splash10-0006-0090000000-d56fe9c25070f290efdc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin M 40V, Positive-QTOF	splash10-0a4i-0910000000-eb023b0d1cc6e5ef3dc6	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB011331

KNApSAcK ID

C00019309

Chemspider ID

161549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Moracin M

METLIN ID

Not Available

PubChem Compound

185848

PDB ID

Not Available

ChEBI ID

Not Available

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Moracin M → 3,4,5-trihydroxy-6-[3-hydroxy-5-(6-hydroxy-1-benzofuran-2-yl)phenoxy]oxane-2-carboxylic acid	details
Moracin M → 6-{[2-(3,5-dihydroxyphenyl)-1-benzofuran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Moracin M (HMDB0033307)

MOL for HMDB0033307 (Moracin M)

3D MOL for HMDB0033307 (Moracin M)

3D SDF for HMDB0033307 (Moracin M)

3D-SDF for HMDB0033307 (Moracin M)

PDB for HMDB0033307 (Moracin M)

3D PDB for HMDB0033307 (Moracin M)

SMILES for HMDB0033307 (Moracin M)

INCHI for HMDB0033307 (Moracin M)

Structure for HMDB0033307 (Moracin M)

3D Structure for HMDB0033307 (Moracin M)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions