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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:24 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030371

Secondary Accession Numbers

HMDB30371

Metabolite Identification

Common Name

Myrtine

Description

Myrtine belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom. Myrtine is found, on average, in the highest concentration within bilberries (Vaccinium myrtillus). Myrtine has also been detected, but not quantified in, fruits. This could make myrtine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myrtine.

Structure

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

HMDB0030371
     RDKit          3D
Myrtine
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.2062   -1.6053   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -0.3369   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    0.7988   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    2.0838   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    3.0535   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    2.1291   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.8652   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.9342    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.2753    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.5569    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -1.5103   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -0.3054    0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -1.6447    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -1.5399   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.5169   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.2558   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.6364    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.7921   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    2.3290    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    2.9659   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.7914   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.1715    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.8323   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -0.2750    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.1059   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -2.2080   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -2.1058    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -1.8191   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.3221    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0030371
     RDKit          3D
Myrtine
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.2062   -1.6053   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -0.3369   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    0.7988   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    2.0838   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    3.0535   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    2.1291   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.8652   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.9342    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.2753    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.5569    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -1.5103   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -0.3054    0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -1.6447    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -1.5399   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.5169   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.2558   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.6364    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.7921   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    2.3290    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    2.9659   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.7914   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.1715    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.8323   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -0.2750    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.1059   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -2.2080   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -2.1058    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -1.8191   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.3221    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

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      -2.694   2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.308   1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.078   2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.308   1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.308   0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.078  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.078  -1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.308  -2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.694  -1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.694  -0.384   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.308   0.386   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.694   2.694   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    2    6   10                                                  
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

COMPND    HMDB0030371
HETATM    1  C1  UNL     1      -2.206  -1.605  -0.279  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.439  -0.337  -0.559  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.331   0.799  -0.072  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.620   2.084  -0.298  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.232   3.053  -0.677  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.175   2.129  -0.048  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.552   0.865  -0.393  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.892   0.934   0.312  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.725  -0.275   0.074  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.990  -1.557   0.050  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.542  -1.510  -0.203  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.142  -0.305   0.066  1.00  0.00           N  
HETATM   13  H1  UNL     1      -2.554  -1.645   0.784  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.144  -1.540  -0.885  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.693  -2.517  -0.601  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.320  -0.256  -1.665  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.584   0.636   0.985  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.251   0.792  -0.667  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.018   2.329   1.043  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.250   2.966  -0.644  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.740   0.791  -1.497  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.725   1.172   1.383  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.414   1.832  -0.117  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.540  -0.275   0.854  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.289  -0.106  -0.891  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.464  -2.208  -0.744  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.228  -2.106   1.009  1.00  0.00           H  
HETATM   28  H16 UNL     1       0.296  -1.819  -1.261  1.00  0.00           H  
HETATM   29  H17 UNL     1       0.062  -2.322   0.421  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   12   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7   19   20
CONECT    7    8   12   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   28   29
END

HMDB0030371
     RDKit          3D
Myrtine
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.2062   -1.6053   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -0.3369   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    0.7988   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    2.0838   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    3.0535   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    2.1291   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.8652   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.9342    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.2753    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.5569    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -1.5103   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -0.3054    0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -1.6447    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -1.5399   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.5169   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.2558   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.6364    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.7921   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    2.3290    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    2.9659   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.7914   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.1715    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.8323   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -0.2750    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.1059   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -2.2080   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -2.1058    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -1.8191   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.3221    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Myrtine hydrochloride	HMDB
Myrtine	MeSH

Chemical Formula

C₁₀H₁₇NO

Average Molecular Weight

167.2481

Monoisotopic Molecular Weight

167.131014171

IUPAC Name

4-methyl-octahydro-1H-quinolizin-2-one

Traditional Name

4-methyl-octahydroquinolizin-2-one

CAS Registry Number

66835-10-7

SMILES

CC1CC(=O)CC2CCCCN12

InChI Identifier

InChI=1S/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3

InChI Key

GDQCWCOVKFXWMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizines

Sub Class

Not Available

Direct Parent

Quinolizines

Alternative Parents

Substituents

Quinolizidine
Quinolizine
Piperidinone
Piperidine
Ketone
Tertiary amine
Cyclic ketone
Tertiary aliphatic amine
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB30371)

Food

Fruit

Berry

Bilberry (FooDB: FOOD00193)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	81090 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	68.2 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.5	ChemAxon
logS	-0.39	ALOGPS
pKa (Strongest Acidic)	18.16	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	48.69 m³·mol⁻¹	ChemAxon
Polarizability	19.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.44	31661259
DarkChem	[M-H]-	132.935	31661259
DeepCCS	[M-2H]-	172.891	30932474
DeepCCS	[M+Na]+	148.348	30932474
AllCCS	[M+H]+	138.5	32859911
AllCCS	[M+H-H2O]+	133.9	32859911
AllCCS	[M+NH4]+	142.7	32859911
AllCCS	[M+Na]+	143.9	32859911
AllCCS	[M-H]-	143.4	32859911
AllCCS	[M+Na-2H]-	144.3	32859911
AllCCS	[M+HCOO]-	145.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myrtine	CC1CC(=O)CC2CCCCN12	2152.1	Standard polar	33892256
Myrtine	CC1CC(=O)CC2CCCCN12	1400.1	Standard non polar	33892256
Myrtine	CC1CC(=O)CC2CCCCN12	1431.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myrtine,1TMS,isomer #1	CC1CC(O[Si](C)(C)C)=CC2CCCCN12	1549.9	Semi standard non polar	33892256
Myrtine,1TMS,isomer #1	CC1CC(O[Si](C)(C)C)=CC2CCCCN12	1434.3	Standard non polar	33892256
Myrtine,1TMS,isomer #2	CC1C=C(O[Si](C)(C)C)CC2CCCCN12	1539.6	Semi standard non polar	33892256
Myrtine,1TMS,isomer #2	CC1C=C(O[Si](C)(C)C)CC2CCCCN12	1421.2	Standard non polar	33892256
Myrtine,1TBDMS,isomer #1	CC1CC(O[Si](C)(C)C(C)(C)C)=CC2CCCCN12	1776.1	Semi standard non polar	33892256
Myrtine,1TBDMS,isomer #1	CC1CC(O[Si](C)(C)C(C)(C)C)=CC2CCCCN12	1656.8	Standard non polar	33892256
Myrtine,1TBDMS,isomer #2	CC1C=C(O[Si](C)(C)C(C)(C)C)CC2CCCCN12	1748.9	Semi standard non polar	33892256
Myrtine,1TBDMS,isomer #2	CC1C=C(O[Si](C)(C)C(C)(C)C)CC2CCCCN12	1633.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-3900000000-e993fb9cef26977cadbd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrtine 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 - Myrtine 10V, Positive-QTOF	splash10-014i-0900000000-28a82c1f103d6543b30c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 20V, Positive-QTOF	splash10-014i-1900000000-72c4cdede0dfae2e85cc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 40V, Positive-QTOF	splash10-001j-9300000000-64dd85e38faa12e3efa5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 10V, Positive-QTOF	splash10-014i-0900000000-28a82c1f103d6543b30c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 20V, Positive-QTOF	splash10-014i-1900000000-72c4cdede0dfae2e85cc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 40V, Positive-QTOF	splash10-001j-9300000000-64dd85e38faa12e3efa5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 10V, Negative-QTOF	splash10-014i-0900000000-0578c968acbf82d5d11b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 20V, Negative-QTOF	splash10-014i-1900000000-6c9c466f8574f6015d5d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 40V, Negative-QTOF	splash10-000f-9200000000-d738c8b4c4c58e9f5985	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 10V, Negative-QTOF	splash10-014i-0900000000-0578c968acbf82d5d11b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 20V, Negative-QTOF	splash10-014i-1900000000-6c9c466f8574f6015d5d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 40V, Negative-QTOF	splash10-000f-9200000000-d738c8b4c4c58e9f5985	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 10V, Negative-QTOF	splash10-014i-0900000000-71a861186ef7b1738268	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 20V, Negative-QTOF	splash10-014i-0900000000-2ab753f6256a30ce0e50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 40V, Negative-QTOF	splash10-0006-9400000000-b80d722bcd20abfb39ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 10V, Positive-QTOF	splash10-014i-0900000000-d2ce34528ed480d764c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 20V, Positive-QTOF	splash10-0uyj-4900000000-447413041338e2495617	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrtine 40V, Positive-QTOF	splash10-053s-9800000000-1fb853917e7c4e8fc440	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB002218

KNApSAcK ID

C00057494

Chemspider ID

383761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

433955

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1819361

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 Myrtine (HMDB0030371)

MOL for HMDB0030371 (Myrtine)

3D MOL for HMDB0030371 (Myrtine)

3D SDF for HMDB0030371 (Myrtine)

3D-SDF for HMDB0030371 (Myrtine)

PDB for HMDB0030371 (Myrtine)

3D PDB for HMDB0030371 (Myrtine)

SMILES for HMDB0030371 (Myrtine)

INCHI for HMDB0030371 (Myrtine)

Structure for HMDB0030371 (Myrtine)

3D Structure for HMDB0030371 (Myrtine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra