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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 19:01:06 UTC

Update Date

2021-09-26 22:47:35 UTC

HMDB ID

HMDB0242234

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one

Description

(+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one, also known as 4a-amino-8-chloro-2-methyl-1,2,3,4,4a,10a-hexahydro-10H-benzopyrano(3,2-c)pyridin-10-ylacetic acid lactam or LM-1404lortalamine, belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. Based on a literature review very few articles have been published on (+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+-)-(4ar*,10r*,10as*)-8-chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4ah-(1)benzopyrano(3,2-c)pyridin-12-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0242234
     RDKit          3D
(+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(imin...
 37 40  0  0  0  0  0  0  0  0999 V2000
   -3.4045    1.3984   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    0.0388   -0.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -0.5076    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.1586    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -0.5959    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.9772    0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -2.4169   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -3.6513   -0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.4933   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.0560   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    0.4271   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    1.0811   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043    1.5106   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    2.3377   -0.7868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9707    1.2974    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.6378    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.1959    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.4725    1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    0.2382   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.1467   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    2.1116   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    1.6095    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    1.5147   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -0.0659    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -1.6055    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.7271    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    0.9330    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -2.6333    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.7540   -2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -1.7300   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.5416   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    1.2784   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    1.6195    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.4658    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    1.3225   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -1.1386   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.5707   -2.0731 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 10 19  1  0
 19 20  1  0
 20  2  1  0
 18  5  1  0
 19  5  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
M  END


  Mrv1572010161515422D          

 20 23  0  0  0  0            999 V2000
   -2.1450   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242234

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC23NC(=O)CC(C2C1)C1=CC(Cl)=CC=C1O3

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)

> <INCHI_KEY>
MJRPHRMGEKCADU-UHFFFAOYSA-N

> <FORMULA>
C15H17ClN2O2

> <MOLECULAR_WEIGHT>
292.76

> <EXACT_MASS>
292.0978555

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.05259116274891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7-trien-16-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.8980968531148756

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.203098532778041

> <JCHEM_PKA_STRONGEST_BASIC>
8.277400325633845

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
75.95100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7-trien-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242234
     RDKit          3D
(+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(imin...
 37 40  0  0  0  0  0  0  0  0999 V2000
   -3.4045    1.3984   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    0.0388   -0.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -0.5076    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.1586    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -0.5959    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.9772    0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -2.4169   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -3.6513   -0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.4933   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.0560   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    0.4271   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    1.0811   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043    1.5106   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    2.3377   -0.7868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9707    1.2974    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.6378    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.1959    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.4725    1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    0.2382   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.1467   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    2.1116   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    1.6095    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    1.5147   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -0.0659    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -1.6055    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.7271    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    0.9330    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -2.6333    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.7540   -2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -1.7300   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.5416   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    1.2784   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    1.6195    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.4658    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    1.3225   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -1.1386   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.5707   -2.0731 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 10 19  1  0
 19 20  1  0
 20  2  1  0
 18  5  1  0
 19  5  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
M  END

HEADER    PROTEIN                                 16-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-OCT-15         0                                  
HETATM    1  C   UNK     0      -4.004  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.004   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.695   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.309   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.309  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.695  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.309   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.309  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.695   0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.004   0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.004  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.695  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.313   0.770   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -5.313   0.770   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       0.000   2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.283  -0.770   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.800   1.927   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8   17                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14   18                                             
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16    2                                                            
CONECT   17    7   19                                                       
CONECT   18    9   19                                                       
CONECT   19   17   18   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0242234
HETATM    1  C1  UNL     1      -3.405   1.398  -0.441  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.920   0.039  -0.454  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.918  -0.508   0.869  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.687  -0.159   1.666  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.490  -0.596   0.862  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.617  -1.977   0.436  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.269  -2.417  -0.575  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.501  -3.651  -0.730  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.968  -1.493  -1.497  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.762  -0.056  -1.177  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.895   0.427  -0.352  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.976   1.081  -0.909  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.004   1.511  -0.098  1.00  0.00           C  
HETATM   14 CL1  UNL     1       5.376   2.338  -0.787  1.00  0.00          CL  
HETATM   15  C11 UNL     1       3.971   1.297   1.263  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.869   0.638   1.784  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.826   0.196   1.003  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.720  -0.473   1.568  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.497   0.238  -0.415  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.728  -0.147  -1.200  1.00  0.00           C  
HETATM   21  H1  UNL     1      -2.552   2.112  -0.582  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.849   1.609   0.562  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.199   1.515  -1.182  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.785  -0.066   1.411  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.082  -1.605   0.885  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.694  -0.727   2.599  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.631   0.933   1.797  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.319  -2.633   0.841  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.656  -1.754  -2.531  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.067  -1.730  -1.406  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.715   0.542  -2.129  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.061   1.278  -1.968  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.759   1.620   1.935  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.831   0.466   2.841  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.495   1.322  -0.174  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.595  -1.139  -1.639  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.767   0.571  -2.073  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   20
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   18   19
CONECT    6    7   28
CONECT    7    8    8    9
CONECT    9   10   29   30
CONECT   10   11   19   31
CONECT   11   12   12   17
CONECT   12   13   32
CONECT   13   14   15   15
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   18
CONECT   19   20   35
CONECT   20   36   37
END

HMDB0242234
     RDKit          3D
(+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(imin...
 37 40  0  0  0  0  0  0  0  0999 V2000
   -3.4045    1.3984   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    0.0388   -0.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -0.5076    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.1586    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -0.5959    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.9772    0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -2.4169   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -3.6513   -0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -1.4933   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.0560   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    0.4271   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    1.0811   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043    1.5106   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    2.3377   -0.7868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9707    1.2974    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.6378    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.1959    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.4725    1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    0.2382   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.1467   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    2.1116   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    1.6095    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    1.5147   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -0.0659    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -1.6055    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.7271    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    0.9330    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -2.6333    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.7540   -2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -1.7300   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.5416   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    1.2784   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    1.6195    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.4658    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    1.3225   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -1.1386   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.5707   -2.0731 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 10 19  1  0
 19 20  1  0
 20  2  1  0
 18  5  1  0
 19  5  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4a-Amino-8-chloro-2-methyl-1,2,3,4,4a,10a-hexahydro-10H-benzopyrano(3,2-c)pyridin-10-ylacetic acid lactam	HMDB
Lortalamine, (4ar,10R,10ar)-isomer	HMDB
LM-1404Lortalamine	HMDB
Lortalamine	HMDB

Chemical Formula

C₁₅H₁₇ClN₂O₂

Average Molecular Weight

292.76

Monoisotopic Molecular Weight

292.0978555

IUPAC Name

6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7-trien-16-one

Traditional Name

6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7-trien-16-one

CAS Registry Number

Not Available

SMILES

CN1CCC23NC(=O)CC(C2C1)C1=CC(Cl)=CC=C1O3

InChI Identifier

InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)

InChI Key

MJRPHRMGEKCADU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridines

Alternative Parents

Substituents

Chromane
Benzopyran
Naphthyridine
1-benzopyran
Delta-lactam
Aralkylamine
Piperidinone
Aryl chloride
Aryl halide
Piperidine
Benzenoid
Amino acid or derivatives
Carboxamide group
Lactam
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Oxacycle
Carboxylic acid derivative
Azacycle
Organochloride
Organohalogen compound
Hydrocarbon derivative
Amine
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.93	ALOGPS
logP	1.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	75.95 m³·mol⁻¹	ChemAxon
Polarizability	30.05 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M-2H]-	191.512	30932474
DeepCCS	[M+Na]+	166.896	30932474
AllCCS	[M+H]+	165.5	32859911
AllCCS	[M+H-H2O]+	162.0	32859911
AllCCS	[M+NH4]+	168.8	32859911
AllCCS	[M+Na]+	169.8	32859911
AllCCS	[M-H]-	171.7	32859911
AllCCS	[M+Na-2H]-	171.4	32859911
AllCCS	[M+HCOO]-	171.2	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.	4.17 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9044 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.66 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one,1TMS,isomer #1	CN1CCC23OC4=CC=C(Cl)C=C4C(CC(=O)N2[Si](C)(C)C)C3C1	2370.7	Semi standard non polar	33892256
(+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one,1TMS,isomer #1	CN1CCC23OC4=CC=C(Cl)C=C4C(CC(=O)N2[Si](C)(C)C)C3C1	2445.8	Standard non polar	33892256
(+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one,1TMS,isomer #1	CN1CCC23OC4=CC=C(Cl)C=C4C(CC(=O)N2[Si](C)(C)C)C3C1	3085.5	Standard polar	33892256
(+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one,1TBDMS,isomer #1	CN1CCC23OC4=CC=C(Cl)C=C4C(CC(=O)N2[Si](C)(C)C(C)(C)C)C3C1	2624.7	Semi standard non polar	33892256
(+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one,1TBDMS,isomer #1	CN1CCC23OC4=CC=C(Cl)C=C4C(CC(=O)N2[Si](C)(C)C(C)(C)C)C3C1	2694.8	Standard non polar	33892256
(+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one,1TBDMS,isomer #1	CN1CCC23OC4=CC=C(Cl)C=C4C(CC(=O)N2[Si](C)(C)C(C)(C)C)C3C1	3177.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-4090000000-b160c7f7c93a285d4555	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 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 - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 10V, Positive-QTOF	splash10-0006-0090000000-454420c177201ec49a71	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 20V, Positive-QTOF	splash10-0udm-0090000000-5ea0d8764948dcdb6e33	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 40V, Positive-QTOF	splash10-0a4l-9510000000-46045e0b1045495a357d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 10V, Negative-QTOF	splash10-0006-0090000000-de611944a0d3b7d7cb0a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 20V, Negative-QTOF	splash10-00dl-0090000000-bd5a33fd465452db4415	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 40V, Negative-QTOF	splash10-000x-1490000000-f8304badb1ba206a5224	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 10V, Positive-QTOF	splash10-0006-0090000000-70163b7b7e9daa9e5c2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 20V, Positive-QTOF	splash10-0006-0090000000-ece2fcc8104d198592d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 40V, Positive-QTOF	splash10-0i0s-0290000000-4b1ecb7a2a9b9a404d9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 10V, Negative-QTOF	splash10-0006-0090000000-28fca4bc635278617929	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 20V, Negative-QTOF	splash10-0006-0090000000-538cb4733e07b68d0bc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one 40V, Negative-QTOF	splash10-001i-2190000000-74406c5a34e263f5dd94	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09187

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2315437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lortalamine

METLIN ID

Not Available

PubChem Compound

3053755

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one (HMDB0242234)

MOL for HMDB0242234 ((+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

3D MOL for HMDB0242234 ((+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

3D SDF for HMDB0242234 ((+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

3D-SDF for HMDB0242234 ((+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

PDB for HMDB0242234 ((+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

3D PDB for HMDB0242234 ((+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

SMILES for HMDB0242234 ((+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

INCHI for HMDB0242234 ((+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

Structure for HMDB0242234 ((+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

3D Structure for HMDB0242234 ((+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

Showing metabocard for (+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one (HMDB0242234)

MOL for HMDB0242234 ((+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

3D MOL for HMDB0242234 ((+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

3D SDF for HMDB0242234 ((+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

3D-SDF for HMDB0242234 ((+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

PDB for HMDB0242234 ((+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

3D PDB for HMDB0242234 ((+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

SMILES for HMDB0242234 ((+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

INCHI for HMDB0242234 ((+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

Structure for HMDB0242234 ((+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)

3D Structure for HMDB0242234 ((+-)-(4Ar,10R,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one)