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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:05 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030319

Secondary Accession Numbers

HMDB30319

Metabolite Identification

Common Name

Mukeic acid

Description

Mukeic acid, also known as mukeate, belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on Mukeic acid.

Structure

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


  Mrv0541 05061305092D          

 17 19  0  0  0  0            999 V2000
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030319

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC2=C(NC3=CC=CC=C23)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO3/c15-11-6-7(13(16)17)5-9-8-3-1-2-4-10(8)14-12(9)11/h1-6,14-15H,(H,16,17)

> <INCHI_KEY>
HKOVAOLUBZZCGO-UHFFFAOYSA-N

> <FORMULA>
C13H9NO3

> <MOLECULAR_WEIGHT>
227.2155

> <EXACT_MASS>
227.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.127672062341563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-9H-carbazole-3-carboxylic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.4449032756666664

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.94684215921408

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.727618788083698

> <JCHEM_PKA_STRONGEST_BASIC>
-6.290668487376334

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
62.7093

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-9H-carbazole-3-carboxylic acid

> <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       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       0.382  -2.159   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.234   2.739   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.251   4.523   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2   10                                                       
CONECT    5    7    9                                                       
CONECT    6    7   11                                                       
CONECT    7    5    6   13                                                  
CONECT    8    3    9   10                                                  
CONECT    9    5    8   12                                                  
CONECT   10    4    8   14                                                  
CONECT   11    6   12   15                                                  
CONECT   12    9   11   14                                                  
CONECT   13    7   16   17                                                  
CONECT   14   10   12                                                       
CONECT   15   11                                                            
CONECT   16   13                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0030319
HETATM    1  O1  UNL     1      -4.695   1.349  -0.100  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.582   1.478   0.461  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.509   2.342   1.541  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.446   0.730  -0.039  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.625  -0.100  -1.116  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.561  -0.832  -1.622  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.728  -1.662  -2.694  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.301  -0.724  -1.033  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.877  -1.305  -1.314  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.792  -0.863  -0.444  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.143  -1.098  -0.241  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.824  -0.464   0.778  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.205   0.423   1.636  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.860   0.662   1.440  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.181   0.025   0.417  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.150   0.118   0.048  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.191   0.859   0.573  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.161   2.093   2.451  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.604  -0.171  -1.557  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.940  -2.185  -3.046  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.019  -1.980  -2.085  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.641  -1.805  -0.922  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.889  -0.656   0.931  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.761   0.907   2.428  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.334   1.355   2.094  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.033   1.503   1.415  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5    5   17
CONECT    5    6   19
CONECT    6    7    8    8
CONECT    7   20
CONECT    8    9   16
CONECT    9   10   21
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15   25
CONECT   15   16
CONECT   16   17   17
CONECT   17   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mukeate	Generator
1-Methoxy-9H-carbazole-3-carboxylic acid	HMDB
Mukoeic acid	HMDB
1-Hydroxy-9H-carbazole-3-carboxylate	HMDB

Chemical Formula

C₁₃H₉NO₃

Average Molecular Weight

227.2155

Monoisotopic Molecular Weight

227.058243159

IUPAC Name

1-hydroxy-9H-carbazole-3-carboxylic acid

Traditional Name

1-hydroxy-9H-carbazole-3-carboxylic acid

CAS Registry Number

3889-89-2

SMILES

OC(=O)C1=CC2=C(NC3=CC=CC=C23)C(O)=C1

InChI Identifier

InChI=1S/C13H9NO3/c15-11-6-7(13(16)17)5-9-8-3-1-2-4-10(8)14-12(9)11/h1-6,14-15H,(H,16,17)

InChI Key

HKOVAOLUBZZCGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indolecarboxylic acid
Indolecarboxylic acid derivative
Hydroxybenzoic acid
Hydroxyindole
Indole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030319)
Cell membrane (HMDB: HMDB0030319)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030319)

Source

Endogenous

Endogenous (HMDB: HMDB0030319)

Plant

Plant (HMDB: HMDB0030319)

Exogenous

Food

Food (HMDB: HMDB0030319)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030319)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	242 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.42 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	0.2 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.44	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	62.71 m³·mol⁻¹	ChemAxon
Polarizability	23.13 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]+	152.542	31661259
DarkChem	[M-H]-	149.651	31661259
DeepCCS	[M-2H]-	188.277	30932474
DeepCCS	[M+Na]+	163.66	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	145.5	32859911
AllCCS	[M+NH4]+	153.4	32859911
AllCCS	[M+Na]+	154.5	32859911
AllCCS	[M-H]-	150.5	32859911
AllCCS	[M+Na-2H]-	149.8	32859911
AllCCS	[M+HCOO]-	149.2	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.	5.73 minutes	32390414
Predicted by Siyang on May 30, 2022	12.43 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.56 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1971.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	382.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	124.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	233.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	345.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	603.7 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	511.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	69.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	789.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	450.4 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	1431.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	383.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	443.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	194.7 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	109.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mukeic acid	OC(=O)C1=CC2=C(NC3=CC=CC=C23)C(O)=C1	3936.2	Standard polar	33892256
Mukeic acid	OC(=O)C1=CC2=C(NC3=CC=CC=C23)C(O)=C1	2260.3	Standard non polar	33892256
Mukeic acid	OC(=O)C1=CC2=C(NC3=CC=CC=C23)C(O)=C1	2553.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mukeic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O)=C2[NH]C3=CC=CC=C3C2=C1	2703.4	Semi standard non polar	33892256
Mukeic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1[NH]C1=CC=CC=C12	2683.4	Semi standard non polar	33892256
Mukeic acid,1TMS,isomer #3	C[Si](C)(C)N1C2=CC=CC=C2C2=CC(C(=O)O)=CC(O)=C21	2654.4	Semi standard non polar	33892256
Mukeic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2[NH]C3=CC=CC=C3C2=C1	2745.8	Semi standard non polar	33892256
Mukeic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C	2709.5	Semi standard non polar	33892256
Mukeic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2698.7	Semi standard non polar	33892256
Mukeic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C	2737.8	Semi standard non polar	33892256
Mukeic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C	2542.6	Standard non polar	33892256
Mukeic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2[NH]C3=CC=CC=C3C2=C1	2969.6	Semi standard non polar	33892256
Mukeic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1[NH]C1=CC=CC=C12	2919.9	Semi standard non polar	33892256
Mukeic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C2=CC(C(=O)O)=CC(O)=C21	2948.3	Semi standard non polar	33892256
Mukeic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2[NH]C3=CC=CC=C3C2=C1	3164.1	Semi standard non polar	33892256
Mukeic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3132.3	Semi standard non polar	33892256
Mukeic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3084.2	Semi standard non polar	33892256
Mukeic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3249.0	Semi standard non polar	33892256
Mukeic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3130.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mukeic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-0980000000-aee2c8f00592c752fad6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mukeic acid GC-MS (2 TMS) - 70eV, Positive	splash10-05ai-7094000000-57cd29052e24ead8e223	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mukeic acid 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 - Mukeic acid 10V, Positive-QTOF	splash10-004i-0290000000-7bdbf1c938013a76348e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukeic acid 20V, Positive-QTOF	splash10-01q9-0890000000-33800be8f28dfecec2b9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukeic acid 40V, Positive-QTOF	splash10-001i-0910000000-2ec86e26ef9440ca62b7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukeic acid 10V, Negative-QTOF	splash10-004i-0390000000-19c335252e87ebcf5893	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukeic acid 20V, Negative-QTOF	splash10-003r-0950000000-2558a31ad97666b69800	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukeic acid 40V, Negative-QTOF	splash10-0a59-1910000000-b195fee7ed221aa45acd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukeic acid 10V, Positive-QTOF	splash10-01t9-0090000000-19b6d583058018f180b5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukeic acid 20V, Positive-QTOF	splash10-03di-0190000000-0a0a766f570346491977	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukeic acid 40V, Positive-QTOF	splash10-001i-0930000000-c47c5cb12bac127c53be	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukeic acid 10V, Negative-QTOF	splash10-004i-0490000000-36bd9958dc44cf4af260	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukeic acid 20V, Negative-QTOF	splash10-003r-0970000000-b4826ccb906ce0ba2ece	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukeic acid 40V, Negative-QTOF	splash10-001i-0900000000-794a927d2ac2e22bd6bf	2021-09-25	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

FDB002161

KNApSAcK ID

C00057379

Chemspider ID

30776824

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17766220

PDB ID

Not Available

ChEBI ID

169663

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818991

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 Mukeic acid (HMDB0030319)

MOL for HMDB0030319 (Mukeic acid)

3D MOL for HMDB0030319 (Mukeic acid)

3D SDF for HMDB0030319 (Mukeic acid)

3D-SDF for HMDB0030319 (Mukeic acid)

PDB for HMDB0030319 (Mukeic acid)

3D PDB for HMDB0030319 (Mukeic acid)

SMILES for HMDB0030319 (Mukeic acid)

INCHI for HMDB0030319 (Mukeic acid)

Structure for HMDB0030319 (Mukeic acid)

3D Structure for HMDB0030319 (Mukeic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra