Hmdb loader

Showing metabocard for Cycloclausenamide (HMDB0038650)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:58:54 UTC
Update Date2022-03-07 02:55:51 UTC
HMDB IDHMDB0038650
Secondary Accession Numbers
  • HMDB38650
Metabolite Identification
Common NameCycloclausenamide
DescriptionCycloclausenamide belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. Cycloclausenamide has been detected, but not quantified in, fruits. This could make cycloclausenamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cycloclausenamide.
Structure
Data?1563863234
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038650 (Cycloclausenamide)


  Mrv0541 05061310342D          

 21 24  0  0  0  0            999 V2000
   -0.4595   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -4.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038650 (Cycloclausenamide)

HMDB0038650
     RDKit          3D
Cycloclausenamide
 38 41  0  0  0  0  0  0  0  0999 V2000
    1.4639    2.8712   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    2.0614   -0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    2.2469    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    3.1299    2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    1.1326    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.0259    1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.3463    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -0.7405    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -1.8494   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -2.3010   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -1.6714   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547   -0.5575    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.1302    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.8262   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    1.1009    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.0502   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    0.2364   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -0.6696   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -1.7791   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -1.9594    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -1.0597    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    3.9373   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    2.9320   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    2.5271   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    1.3031    2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -1.1975   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -2.3756   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -3.1563   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -2.0411   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.0616    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    0.7259    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    0.7166   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    2.1038   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    1.1081   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488   -0.5408   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540   -2.4917   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -2.8291    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -1.2260    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14  2  1  0
 21 16  1  0
 15  5  1  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
M  END
Download

3D SDF for HMDB0038650 (Cycloclausenamide)


  Mrv0541 05061310342D          

 21 24  0  0  0  0            999 V2000
   -0.4595   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -4.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038650

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2C(OC(C2C2=CC=CC=C2)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3

> <INCHI_KEY>
QVGJMLNUOQHRAS-UHFFFAOYSA-N

> <FORMULA>
C18H17NO2

> <MOLECULAR_WEIGHT>
279.3331

> <EXACT_MASS>
279.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.110409151413315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.6289431903333336

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.83370397344749

> <JCHEM_PKA_STRONGEST_BASIC>
-4.275230498865136

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
79.84980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038650 (Cycloclausenamide)

HMDB0038650
     RDKit          3D
Cycloclausenamide
 38 41  0  0  0  0  0  0  0  0999 V2000
    1.4639    2.8712   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    2.0614   -0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    2.2469    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    3.1299    2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    1.1326    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.0259    1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.3463    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -0.7405    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -1.8494   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -2.3010   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -1.6714   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547   -0.5575    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.1302    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.8262   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    1.1009    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.0502   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    0.2364   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -0.6696   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -1.7791   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -1.9594    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -1.0597    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    3.9373   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    2.9320   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    2.5271   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    1.3031    2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -1.1975   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -2.3756   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -3.1563   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -2.0411   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.0616    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    0.7259    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    0.7166   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    2.1038   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    1.1081   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488   -0.5408   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540   -2.4917   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -2.8291    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -1.2260    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14  2  1  0
 21 16  1  0
 15  5  1  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
M  END
Download

PDB for HMDB0038650 (Cycloclausenamide)

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      -0.858  -4.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.489   4.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.562  -8.179   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.216   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.876   3.688   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.574  -7.018   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.051  -7.883   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.330   1.955   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.990   2.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.074  -5.561   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.551  -6.426   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.717   1.285   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.563  -5.265   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.934  -2.613   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.252  -3.846   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -0.212  -1.584   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.614  -2.641   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2    4    5                                                       
CONECT    3    6    7                                                       
CONECT    4    2    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   12                                                       
CONECT   10    6   13                                                       
CONECT   11    7   13                                                       
CONECT   12    8    9   14                                                  
CONECT   13   10   11   16                                                  
CONECT   14   12   15   17                                                  
CONECT   15   14   16   19                                                  
CONECT   16   13   15   21                                                  
CONECT   17   14   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19    1   15   18                                                  
CONECT   20   18                                                            
CONECT   21   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END
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3D PDB for HMDB0038650 (Cycloclausenamide)

COMPND    HMDB0038650
HETATM    1  C1  UNL     1       1.464   2.871  -0.950  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.611   2.061  -0.124  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.225   2.247   1.230  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.607   3.130   2.021  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.758   1.133   1.507  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.008  -0.026   1.542  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.372  -0.346   0.240  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.774  -0.740   0.102  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.065  -1.849  -0.695  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.327  -2.301  -0.890  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.394  -1.671  -0.300  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.155  -0.557   0.506  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.855  -0.130   0.679  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.045   0.826  -0.572  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.398   1.101   0.142  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.382   0.050  -0.078  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.211   0.236  -1.192  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.192  -0.670  -1.503  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.363  -1.779  -0.706  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.554  -1.959   0.381  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.575  -1.060   0.694  1.00  0.00           C  
HETATM   22  H1  UNL     1       1.501   3.937  -0.603  1.00  0.00           H  
HETATM   23  H2  UNL     1       1.058   2.932  -1.997  1.00  0.00           H  
HETATM   24  H3  UNL     1       2.521   2.527  -0.969  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.401   1.303   2.334  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.265  -1.197  -0.076  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.245  -2.376  -1.180  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.509  -3.156  -1.509  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.406  -2.041  -0.463  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.002  -0.062   0.972  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.673   0.726   1.300  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.141   0.717  -1.627  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.744   2.104  -0.215  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.102   1.108  -1.846  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.849  -0.541  -2.368  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.154  -2.492  -0.972  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.681  -2.829   1.013  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.956  -1.226   1.567  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    5    6   15   25
CONECT    6    7
CONECT    7    8   14   26
CONECT    8    9    9   13
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   31
CONECT   14   15   32
CONECT   15   16   33
CONECT   16   17   17   21
CONECT   17   18   34
CONECT   18   19   19   35
CONECT   19   20   36
CONECT   20   21   21   37
CONECT   21   38
END
Download

SMILES for HMDB0038650 (Cycloclausenamide)

CN1C2C(OC(C2C2=CC=CC=C2)C1=O)C1=CC=CC=C1
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INCHI for HMDB0038650 (Cycloclausenamide)

InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Methyl-3,7-diphenyl-2-oxo-5-azabicyclo[2.2.1]heptan-6-one, 9ciHMDB
CycloclausenamideMeSH
Chemical FormulaC18H17NO2
Average Molecular Weight279.3331
Monoisotopic Molecular Weight279.125928793
IUPAC Name5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
Traditional Name5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CAS Registry Number103541-16-8
SMILES
CN1C2C(OC(C2C2=CC=CC=C2)C1=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3
InChI KeyQVGJMLNUOQHRAS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxazinanes
Sub ClassMorpholines
Direct ParentPhenylmorpholines
Alternative Parents
Substituents
  • Phenylmorpholine
  • 3-phenylpyrrolidine
  • Monocyclic benzene moiety
  • Pyrrolidone
  • 2-pyrrolidone
  • N-alkylpyrrolidine
  • Benzenoid
  • Pyrrole
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Tetrahydrofuran
  • Lactam
  • Carboxamide group
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point164 - 166 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility181.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP2.84ALOGPS
logP2.63ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)17.83ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.85 m³·mol⁻¹ChemAxon
Polarizability30.11 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.50231661259
DarkChem[M-H]-163.64531661259
DeepCCS[M+H]+159.530932474
DeepCCS[M-H]-157.14230932474
DeepCCS[M-2H]-190.02830932474
DeepCCS[M+Na]+165.59330932474
AllCCS[M+H]+168.832859911
AllCCS[M+H-H2O]+165.032859911
AllCCS[M+NH4]+172.232859911
AllCCS[M+Na]+173.232859911
AllCCS[M-H]-173.932859911
AllCCS[M+Na-2H]-173.332859911
AllCCS[M+HCOO]-172.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CycloclausenamideCN1C2C(OC(C2C2=CC=CC=C2)C1=O)C1=CC=CC=C13454.8Standard polar33892256
CycloclausenamideCN1C2C(OC(C2C2=CC=CC=C2)C1=O)C1=CC=CC=C12394.2Standard non polar33892256
CycloclausenamideCN1C2C(OC(C2C2=CC=CC=C2)C1=O)C1=CC=CC=C12358.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cycloclausenamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zfu-3930000000-e7683f029c6ea704c4d52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cycloclausenamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 10V, Positive-QTOFsplash10-001i-0090000000-9b8f2d76ad83a4655dea2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 20V, Positive-QTOFsplash10-001i-0090000000-8ebc9129a38c9f9b877f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 40V, Positive-QTOFsplash10-001i-2900000000-c02aa6300a9211da03602015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 10V, Negative-QTOFsplash10-004i-1090000000-dfa68dbc97b82dbe24bd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 20V, Negative-QTOFsplash10-00b9-0490000000-eae0771df2557089f3832015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 40V, Negative-QTOFsplash10-0a4i-2910000000-93f1e81f6078bdc097252015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 10V, Negative-QTOFsplash10-004i-0090000000-50cc1ea4c83b57b666b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 20V, Negative-QTOFsplash10-004i-0090000000-cdea9068292f1f868f8a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 40V, Negative-QTOFsplash10-00dr-1970000000-10e5ece548d47f735bba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 10V, Positive-QTOFsplash10-001i-0090000000-ca9c209963e0693bbfab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 20V, Positive-QTOFsplash10-001i-0090000000-f7716e29f7f2629f7cfc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloclausenamide 40V, Positive-QTOFsplash10-009x-3490000000-680c2cf2ddc829201a752021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018045
KNApSAcK IDC00055514
Chemspider ID35014622
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13592840
PDB IDNot Available
ChEBI ID173985
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1870181
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .