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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:11:48 UTC

Update Date

2022-03-07 02:55:57 UTC

HMDB ID

HMDB0038849

Secondary Accession Numbers

HMDB38849

Metabolite Identification

Common Name

Murrayanine

Description

Murrayanine 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. Murrayanine has been detected, but not quantified in, herbs and spices. This could make murrayanine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Murrayanine.

Structure

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


  Mrv0541 05061310412D          

 17 19  0  0  0  0            999 V2000
    0.7566   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.3896    1.6387    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
    1.9339   -0.6855    0.0000 N   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
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 17  1  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038849

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=O)=CC2=C1NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3

> <INCHI_KEY>
FWNZQNAJETXQPP-UHFFFAOYSA-N

> <FORMULA>
C14H11NO2

> <MOLECULAR_WEIGHT>
225.2426

> <EXACT_MASS>
225.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.114392883748025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-9H-carbazole-3-carbaldehyde

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.645716768333333

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.480099457017108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.88651247027208

> <JCHEM_POLAR_SURFACE_AREA>
42.09

> <JCHEM_REFRACTIVITY>
66.51939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
murrayanine

> <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       1.412  -3.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -2.234   2.739   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.382  -2.159   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   12                                                       
CONECT    6    9   11                                                       
CONECT    7    9   13                                                       
CONECT    8    9   16                                                       
CONECT    9    6    7    8                                                  
CONECT   10    4   11   12                                                  
CONECT   11    6   10   14                                                  
CONECT   12    5   10   15                                                  
CONECT   13    7   14   17                                                  
CONECT   14   11   13   15                                                  
CONECT   15   12   14                                                       
CONECT   16    8                                                            
CONECT   17    1   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0038849
HETATM    1  C1  UNL     1      -3.295  -2.643  -0.338  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.957  -2.254  -0.287  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.519  -0.965  -0.047  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.389   0.083   0.169  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.968   1.364   0.408  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.881   2.477   0.638  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.117   2.210   0.608  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.612   1.636   0.436  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.290   0.616   0.224  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.174  -0.679  -0.016  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.915  -1.421  -0.178  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.048  -0.690  -0.058  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.389  -0.984  -0.138  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.333   0.004   0.035  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.985   1.315   0.292  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.636   1.591   0.369  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.666   0.603   0.197  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.899  -1.837  -0.801  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.738  -2.878   0.652  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.415  -3.530  -0.998  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.456  -0.090   0.155  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.569   3.477   0.824  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.271   2.649   0.624  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.892  -2.446  -0.374  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.689  -1.994  -0.337  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.382  -0.278  -0.038  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.747   2.072   0.424  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.290   2.591   0.568  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   21
CONECT    5    6    8    8
CONECT    6    7    7   22
CONECT    8    9   23
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   12   24
CONECT   12   13   13   17
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   15   16   27
CONECT   16   17   17   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methoxy-9H-carbazole-3-carbaldehyde	HMDB
1-Methoxy-9H-carbazole-3-carboxaldehyde, 9ci	HMDB
3-Formyl-1-methoxycarbazole	HMDB

Chemical Formula

C₁₄H₁₁NO₂

Average Molecular Weight

225.2426

Monoisotopic Molecular Weight

225.078978601

IUPAC Name

1-methoxy-9H-carbazole-3-carbaldehyde

Traditional Name

murrayanine

CAS Registry Number

723-97-7

SMILES

COC1=CC(C=O)=CC2=C1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3

InChI Key

FWNZQNAJETXQPP-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
Indole
Anisole
Alkyl aryl ether
Aryl-aldehyde
Benzenoid
Pyrrole
Heteroaromatic compound
Ether
Azacycle
Hydrocarbon derivative
Aldehyde
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carbazoles (CHEBI:69934 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038849)
Cell membrane (HMDB: HMDB0038849)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038849)

Source

Exogenous

Exogenous (HMDB: HMDB0038849)

Food

Food (HMDB: HMDB0038849)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038849)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038849)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 °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	0.023 g/L	ALOGPS
logP	3.07	ALOGPS
logP	2.65	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.52 m³·mol⁻¹	ChemAxon
Polarizability	24.11 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]+	153.138	31661259
DarkChem	[M-H]-	153.553	31661259
DeepCCS	[M-2H]-	177.104	30932474
DeepCCS	[M+Na]+	152.421	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	145.5	32859911
AllCCS	[M+NH4]+	153.5	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	153.2	32859911
AllCCS	[M+Na-2H]-	152.6	32859911
AllCCS	[M+HCOO]-	152.1	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.	6.04 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9557 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2036.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	475.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	166.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	283.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	659.3 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	607.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1098.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	498.6 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	1433.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	417.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	434.0 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	61.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Murrayanine	COC1=CC(C=O)=CC2=C1NC1=CC=CC=C21	3275.2	Standard polar	33892256
Murrayanine	COC1=CC(C=O)=CC2=C1NC1=CC=CC=C21	2332.5	Standard non polar	33892256
Murrayanine	COC1=CC(C=O)=CC2=C1NC1=CC=CC=C21	2463.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Murrayanine,1TMS,isomer #1	COC1=CC(C=O)=CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2450.5	Semi standard non polar	33892256
Murrayanine,1TMS,isomer #1	COC1=CC(C=O)=CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2381.6	Standard non polar	33892256
Murrayanine,1TBDMS,isomer #1	COC1=CC(C=O)=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2607.8	Semi standard non polar	33892256
Murrayanine,1TBDMS,isomer #1	COC1=CC(C=O)=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2581.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Murrayanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-0950000000-bc7e1c5d0227cc16adc7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Murrayanine 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 - Murrayanine 10V, Positive-QTOF	splash10-004i-0190000000-5412d62f5a6766753b55	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanine 20V, Positive-QTOF	splash10-004i-0690000000-a695e94ba5cf9d4bed2e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanine 40V, Positive-QTOF	splash10-00kf-0910000000-26970be37a95c3fcc537	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanine 10V, Negative-QTOF	splash10-00di-0090000000-acba6115b3b7b04bacfd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanine 20V, Negative-QTOF	splash10-00di-0290000000-c00693e6b1eacaf5a955	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanine 40V, Negative-QTOF	splash10-0a4i-0960000000-70c3beadd80a26ad9cbe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanine 10V, Negative-QTOF	splash10-00di-0090000000-9de6398b2721f078678f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanine 20V, Negative-QTOF	splash10-00e9-0790000000-58e6911cbc189286b1b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanine 40V, Negative-QTOF	splash10-0fdo-0940000000-b823dd7ffad52a2e750a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanine 10V, Positive-QTOF	splash10-004j-0790000000-a171f708ae53e864f714	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanine 20V, Positive-QTOF	splash10-004j-0490000000-45b582389570d8f7daaa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Murrayanine 40V, Positive-QTOF	splash10-000t-0910000000-770d2f8380c17eeed0a6	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

96942

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.. .

Showing metabocard for Murrayanine (HMDB0038849)

MOL for HMDB0038849 (Murrayanine)

3D MOL for HMDB0038849 (Murrayanine)

3D SDF for HMDB0038849 (Murrayanine)

3D-SDF for HMDB0038849 (Murrayanine)

PDB for HMDB0038849 (Murrayanine)

3D PDB for HMDB0038849 (Murrayanine)

SMILES for HMDB0038849 (Murrayanine)

INCHI for HMDB0038849 (Murrayanine)

Structure for HMDB0038849 (Murrayanine)

3D Structure for HMDB0038849 (Murrayanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra