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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:42:52 UTC

Update Date

2021-09-26 23:02:12 UTC

HMDB ID

HMDB0250622

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclazocine

Description

Cyclazocine belongs to the class of organic compounds known as 2,6-dimethyl-3-benzazocines. These are aromatic compounds containing a 6,7-benzomorphan skeleton, which is substituted by methyl group at the 2- and 6-positions. Based on a literature review a significant number of articles have been published on Cyclazocine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclazocine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclazocine 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

HMDB0250622
     RDKit          3D
Cyclazocine
 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.0716   -0.1733    2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -0.6693    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    0.3726    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    1.3953   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    1.3641   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    2.5033   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    2.3936   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    1.1930   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189    1.1188   -0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    0.0580    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.1436    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.0371    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -2.2283    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -1.3300   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -1.3489   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -0.3700    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    0.4747   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -0.1982   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -0.8599    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    0.4992   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -0.8475    3.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -0.1219    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    0.8431    2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -1.5798    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    0.8088    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    2.4130    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.3412   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    3.4547   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514    3.2869   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872    1.1914    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -0.8957    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -3.0821    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -2.5246   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -1.9805    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -2.3687   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803   -0.6751   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -1.2277   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -2.3479   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    1.3453    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    0.9645   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.6154   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.9213    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -1.6807    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050    0.5937   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    1.3250    0.6575 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12  2  1  0
 20 18  1  0
 16  3  1  0
 11  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
M  END


  Mrv1652309112109432D          

 20 23  0  0  0  0            999 V2000
    2.2581    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    0.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  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
  3 10  1  0  0  0  0
 10 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
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250622

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3

> <INCHI_KEY>
YQYVFVRQLZMJKJ-UHFFFAOYSA-N

> <FORMULA>
C18H25NO

> <MOLECULAR_WEIGHT>
271.404

> <EXACT_MASS>
271.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.05018732994628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.915046299304694

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.93611805555026

> <JCHEM_PKA_STRONGEST_BASIC>
10.782671712738576

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
82.62310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250622
     RDKit          3D
Cyclazocine
 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.0716   -0.1733    2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -0.6693    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    0.3726    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    1.3953   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    1.3641   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    2.5033   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    2.3936   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    1.1930   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189    1.1188   -0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    0.0580    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.1436    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.0371    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -2.2283    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -1.3300   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -1.3489   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -0.3700    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    0.4747   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -0.1982   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -0.8599    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    0.4992   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -0.8475    3.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -0.1219    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    0.8431    2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -1.5798    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    0.8088    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    2.4130    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.3412   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    3.4547   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514    3.2869   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872    1.1914    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -0.8957    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -3.0821    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -2.5246   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -1.9805    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -2.3687   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803   -0.6751   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -1.2277   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -2.3479   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    1.3453    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    0.9645   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.6154   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.9213    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -1.6807    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050    0.5937   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    1.3250    0.6575 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12  2  1  0
 20 18  1  0
 16  3  1  0
 11  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.215   1.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.747   1.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.635  -0.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.171  -0.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.179   0.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.069   2.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.905   3.121   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.369   3.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.361   1.846   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.471   0.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.906  -0.380   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.192   0.468   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.729   0.559   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.882   1.845   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.390   4.582   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.344   2.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.729   2.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.840   0.768   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.565  -0.096   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.004   3.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    2    8   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12                                                       
CONECT   15    7                                                            
CONECT   16    6   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18    5                                                       
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0250622
HETATM    1  C1  UNL     1      -1.072  -0.173   2.566  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.293  -0.669   1.407  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.684   0.373   0.844  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.043   1.395  -0.021  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.434   1.364  -0.064  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.181   2.503  -0.209  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.558   2.394  -0.242  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.213   1.193  -0.135  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.619   1.119  -0.174  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.441   0.058   0.010  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.064   0.144   0.046  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.179  -1.037   0.226  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.014  -2.228   0.675  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.389  -1.330  -0.986  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.098  -1.349  -0.807  1.00  0.00           C  
HETATM   16  N1  UNL     1       1.620  -0.370   0.071  1.00  0.00           N  
HETATM   17  C15 UNL     1       2.647   0.475  -0.430  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.962  -0.198  -0.678  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.700  -0.860   0.435  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.154   0.499  -0.054  1.00  0.00           C  
HETATM   21  H1  UNL     1      -0.950  -0.848   3.451  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.163  -0.122   2.399  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.778   0.843   2.922  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.266  -1.580   1.674  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.251   0.809   1.712  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.327   2.413   0.391  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.381   1.341  -1.099  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.667   3.455  -0.293  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.151   3.287  -0.356  1.00  0.00           H  
HETATM   30  H10 UNL     1      -6.087   1.191   0.719  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.924  -0.896   0.095  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.306  -3.082   0.833  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.733  -2.525  -0.119  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.525  -1.981   1.608  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.667  -2.369  -1.332  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.680  -0.675  -1.827  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.577  -1.228  -1.800  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.425  -2.348  -0.440  1.00  0.00           H  
HETATM   39  H19 UNL     1       2.756   1.345   0.267  1.00  0.00           H  
HETATM   40  H20 UNL     1       2.367   0.965  -1.407  1.00  0.00           H  
HETATM   41  H21 UNL     1       4.082  -0.615  -1.699  1.00  0.00           H  
HETATM   42  H22 UNL     1       4.282  -0.921   1.461  1.00  0.00           H  
HETATM   43  H23 UNL     1       5.387  -1.681   0.183  1.00  0.00           H  
HETATM   44  H24 UNL     1       6.105   0.594  -0.626  1.00  0.00           H  
HETATM   45  H25 UNL     1       4.975   1.325   0.658  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   12   24
CONECT    3    4   16   25
CONECT    4    5   26   27
CONECT    5    6    6   11
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   10
CONECT    9   30
CONECT   10   11   11   31
CONECT   11   12
CONECT   12   13   14
CONECT   13   32   33   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17
CONECT   17   18   39   40
CONECT   18   19   20   41
CONECT   19   20   42   43
CONECT   20   44   45
END

HMDB0250622
     RDKit          3D
Cyclazocine
 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.0716   -0.1733    2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -0.6693    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    0.3726    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    1.3953   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    1.3641   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    2.5033   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    2.3936   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    1.1930   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189    1.1188   -0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    0.0580    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.1436    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.0371    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -2.2283    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -1.3300   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -1.3489   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -0.3700    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    0.4747   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -0.1982   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -0.8599    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    0.4992   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -0.8475    3.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -0.1219    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    0.8431    2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -1.5798    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    0.8088    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    2.4130    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.3412   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    3.4547   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1514    3.2869   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872    1.1914    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -0.8957    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -3.0821    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -2.5246   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -1.9805    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -2.3687   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803   -0.6751   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -1.2277   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -2.3479   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    1.3453    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    0.9645   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.6154   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.9213    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -1.6807    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050    0.5937   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    1.3250    0.6575 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 12  2  1  0
 20 18  1  0
 16  3  1  0
 11  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₅NO

Average Molecular Weight

271.404

Monoisotopic Molecular Weight

271.193614429

IUPAC Name

10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

Traditional Name

10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

CAS Registry Number

Not Available

SMILES

CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC1CC1

InChI Identifier

InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3

InChI Key

YQYVFVRQLZMJKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,6-dimethyl-3-benzazocines. These are aromatic compounds containing a 6,7-benzomorphan skeleton, which is substituted by methyl group at the 2- and 6-positions.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

6,7-benzomorphans

Sub Class

2,6-dimethyl-3-benzazocines

Direct Parent

2,6-dimethyl-3-benzazocines

Alternative Parents

Substituents

2,6-dimethyl-3-benzazocine
4-hydroxy-6,7-benzomorphan
Benzazocine
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Piperidine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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)

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	3.74	ALOGPS
logP	2.92	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	10.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	82.62 m³·mol⁻¹	ChemAxon
Polarizability	32.05 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	170.05	30932474
DeepCCS	[M-H]-	167.692	30932474
DeepCCS	[M-2H]-	200.578	30932474
DeepCCS	[M+Na]+	176.143	30932474
AllCCS	[M+H]+	168.5	32859911
AllCCS	[M+H-H2O]+	165.1	32859911
AllCCS	[M+NH4]+	171.7	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	174.3	32859911
AllCCS	[M+Na-2H]-	174.1	32859911
AllCCS	[M+HCOO]-	174.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclazocine	CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC1CC1	3338.7	Standard polar	33892256
Cyclazocine	CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC1CC1	2277.3	Standard non polar	33892256
Cyclazocine	CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC1CC1	2256.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclazocine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-4490000000-72f54b515e8ccf131455	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclazocine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclazocine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclazocine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Cyclazocine 10V, Positive-QTOF	splash10-00di-1090000000-bb9b121edbc93196cc31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclazocine 20V, Positive-QTOF	splash10-00di-0090000000-3acc4b85793e6fe99217	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclazocine 40V, Positive-QTOF	splash10-0a4i-9410000000-605078493fa94fc94c13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclazocine 10V, Negative-QTOF	splash10-00di-0090000000-429ffca83bb47ee26787	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclazocine 20V, Negative-QTOF	splash10-00di-0090000000-724832a8246ce7311961	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclazocine 40V, Negative-QTOF	splash10-0uxr-0390000000-5af05dfdfbf0280fb83b	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyclazocine

METLIN ID

Not Available

PubChem Compound

19143

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 Cyclazocine (HMDB0250622)

MOL for HMDB0250622 (Cyclazocine)

3D MOL for HMDB0250622 (Cyclazocine)

3D SDF for HMDB0250622 (Cyclazocine)

3D-SDF for HMDB0250622 (Cyclazocine)

PDB for HMDB0250622 (Cyclazocine)

3D PDB for HMDB0250622 (Cyclazocine)

SMILES for HMDB0250622 (Cyclazocine)

INCHI for HMDB0250622 (Cyclazocine)

Structure for HMDB0250622 (Cyclazocine)

3D Structure for HMDB0250622 (Cyclazocine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra