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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:12:14 UTC

Update Date

2021-09-26 23:02:47 UTC

HMDB ID

HMDB0251023

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deramciclane

Description

Deramciclane belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on Deramciclane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Deramciclane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Deramciclane 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

HMDB0251023
     RDKit          3D
Deramciclane
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.9423    1.2439    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.2172    2.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -0.7102    2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.6591    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -0.1940    2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.4119    1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -0.0192    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    1.3856   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    1.8832   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    3.2416   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    4.1563   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    3.6896    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    2.3415    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    0.0600    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -0.9253   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -2.3058   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -2.3363   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -1.0761   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -1.5043   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -0.9438   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -2.1644   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    0.2440   -2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    1.5884    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.5855    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    1.6645    3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    0.1193    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -1.1560    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -1.4889    3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -1.7391    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -0.0390    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -0.7280    3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    0.8638    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    1.2183   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    3.6060   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    5.2220   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    4.4259    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.0577    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    1.0432   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.2085    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -0.7521   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -3.1085   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -2.4194    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -3.2447   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -2.2427    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -0.9655   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -1.6195   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -2.5683   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -2.2898   -3.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -2.0009   -3.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -3.1041   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    0.2991   -3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    1.1849   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    0.0181   -3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 18  7  1  0
 13  8  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
M  END

  Mrv1652309112110122D          

 22 24  0  0  0  0            999 V2000
    0.2620    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    4.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697    2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    0.3074    0.0000 C   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  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251023

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCOC1(CC2CCC1(C)C2(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3

> <INCHI_KEY>
QOBGWWQAMAPULA-UHFFFAOYSA-N

> <FORMULA>
C20H31NO

> <MOLECULAR_WEIGHT>
301.474

> <EXACT_MASS>
301.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.42657463207718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[2-({1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]amine

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.299470741333334

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867143947975286

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
92.58680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl[2-({1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251023
     RDKit          3D
Deramciclane
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.9423    1.2439    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.2172    2.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -0.7102    2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.6591    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -0.1940    2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.4119    1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -0.0192    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    1.3856   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    1.8832   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    3.2416   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    4.1563   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    3.6896    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    2.3415    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    0.0600    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -0.9253   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -2.3058   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -2.3363   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -1.0761   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -1.5043   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -0.9438   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -2.1644   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    0.2440   -2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    1.5884    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.5855    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    1.6645    3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    0.1193    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -1.1560    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -1.4889    3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -1.7391    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -0.0390    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -0.7280    3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    0.8638    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    1.2183   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    3.6060   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    5.2220   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    4.4259    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.0577    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    1.0432   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.2085    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -0.7521   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -3.1085   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -2.4194    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -3.2447   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -2.2427    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -0.9655   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -1.6195   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -2.5683   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -2.2898   -3.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -2.0009   -3.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -3.1041   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    0.2991   -3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    1.1849   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    0.0181   -3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 18  7  1  0
 13  8  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  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       0.489   0.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.099   2.033   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.427   2.471   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.704   1.111   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.835   1.058   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.651   2.364   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.928   3.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.611   3.777   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.036   5.260   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.241   6.121   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.133   7.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.251   8.332   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.527   7.471   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.420   5.935   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.262   4.493   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.596   3.723   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.929   4.493   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.263   3.723   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.597   4.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.263   2.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.190   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.394   0.574   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   22                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7   21                                             
CONECT    7    6    8    9   15                                             
CONECT    8    7    3                                                       
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    6                                                            
CONECT   22    2                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0251023
HETATM    1  C1  UNL     1       2.942   1.244   2.575  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.907  -0.217   2.632  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.241  -0.710   2.324  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.951  -0.659   1.592  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.609  -0.194   2.067  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.492  -0.412   1.397  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.753  -0.019   0.113  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.417   1.386  -0.137  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.479   1.883  -1.035  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.745   3.242  -1.188  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.075   4.156  -0.395  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.826   3.690   0.511  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.077   2.342   0.649  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.345   0.060   0.151  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.825  -0.925  -0.846  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.629  -2.306  -0.255  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.128  -2.336  -0.091  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.592  -1.076  -0.837  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.662  -1.504  -1.472  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.711  -0.944  -1.864  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.725  -2.164  -2.722  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.640   0.244  -2.735  1.00  0.00           C  
HETATM   23  H1  UNL     1       3.989   1.588   2.697  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.512   1.585   1.615  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.374   1.665   3.435  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.981   0.119   2.366  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.199  -1.156   1.314  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.560  -1.489   3.062  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.046  -1.739   1.435  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.194  -0.039   0.689  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.488  -0.728   3.084  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.784   0.864   2.420  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.011   1.218  -1.656  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.460   3.606  -1.909  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.251   5.222  -0.481  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.341   4.426   1.125  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.808   2.058   1.399  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.690   1.043  -0.140  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.717  -0.209   1.131  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.812  -0.752  -1.260  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.008  -3.108  -0.930  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.160  -2.419   0.712  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.639  -3.245  -0.418  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.930  -2.243   1.001  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.788  -0.965  -2.464  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.566  -1.620  -0.925  1.00  0.00           H  
HETATM   47  H25 UNL     1       0.477  -2.568  -1.882  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.684  -2.290  -3.289  1.00  0.00           H  
HETATM   49  H27 UNL     1      -0.952  -2.001  -3.530  1.00  0.00           H  
HETATM   50  H28 UNL     1      -1.462  -3.104  -2.252  1.00  0.00           H  
HETATM   51  H29 UNL     1      -0.620   0.299  -3.188  1.00  0.00           H  
HETATM   52  H30 UNL     1      -2.014   1.185  -2.339  1.00  0.00           H  
HETATM   53  H31 UNL     1      -2.294   0.018  -3.632  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4
CONECT    3   26   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7
CONECT    7    8   14   18
CONECT    8    9    9   13
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   37
CONECT   14   15   38   39
CONECT   15   16   20   40
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   20
CONECT   19   45   46   47
CONECT   20   21   22
CONECT   21   48   49   50
CONECT   22   51   52   53
END

HMDB0251023
     RDKit          3D
Deramciclane
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.9423    1.2439    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.2172    2.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -0.7102    2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.6591    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -0.1940    2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -0.4119    1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -0.0192    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    1.3856   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    1.8832   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    3.2416   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    4.1563   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    3.6896    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    2.3415    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    0.0600    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -0.9253   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -2.3058   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -2.3363   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -1.0761   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -1.5043   -1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -0.9438   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -2.1644   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    0.2440   -2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    1.5884    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.5855    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    1.6645    3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    0.1193    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -1.1560    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -1.4889    3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -1.7391    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -0.0390    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -0.7280    3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    0.8638    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    1.2183   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    3.6060   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    5.2220   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    4.4259    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.0577    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    1.0432   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -0.2085    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -0.7521   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -3.1085   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -2.4194    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -3.2447   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -2.2427    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -0.9655   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -1.6195   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -2.5683   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -2.2898   -3.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -2.0009   -3.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -3.1041   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    0.2991   -3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    1.1849   -2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    0.0181   -3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 18  7  1  0
 13  8  1  0
 20 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₁NO

Average Molecular Weight

301.474

Monoisotopic Molecular Weight

301.240564622

IUPAC Name

dimethyl[2-({1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]amine

Traditional Name

dimethyl[2-({1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]amine

CAS Registry Number

Not Available

SMILES

CN(C)CCOC1(CC2CCC1(C)C2(C)C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3

InChI Key

QOBGWWQAMAPULA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bornane monoterpenoid
Bicyclic monoterpenoid
Benzylether
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Dialkyl ether
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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 (HMDB: HMDB0251023)

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	5.22	ALOGPS
logP	4.3	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.59 m³·mol⁻¹	ChemAxon
Polarizability	36.43 Å³	ChemAxon
Number of Rings	3	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]+	177.633	30932474
DeepCCS	[M-H]-	175.275	30932474
DeepCCS	[M-2H]-	208.161	30932474
DeepCCS	[M+Na]+	183.726	30932474
AllCCS	[M+H]+	172.8	32859911
AllCCS	[M+H-H2O]+	169.7	32859911
AllCCS	[M+NH4]+	175.7	32859911
AllCCS	[M+Na]+	176.5	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	185.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deramciclane	CN(C)CCOC1(CC2CCC1(C)C2(C)C)C1=CC=CC=C1	2325.4	Standard polar	33892256
Deramciclane	CN(C)CCOC1(CC2CCC1(C)C2(C)C)C1=CC=CC=C1	2023.5	Standard non polar	33892256
Deramciclane	CN(C)CCOC1(CC2CCC1(C)C2(C)C)C1=CC=CC=C1	1970.8	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 - Deramciclane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9250000000-96eeee83d71b5a3d3a0e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deramciclane 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 - Deramciclane 10V, Positive-QTOF	splash10-0udi-1239000000-f8f10569342e1afc2b38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deramciclane 20V, Positive-QTOF	splash10-00di-9100000000-da4ff48dc7b54d1fd84b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deramciclane 40V, Positive-QTOF	splash10-0a4i-9322000000-a86a3726adc792e03f5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deramciclane 10V, Negative-QTOF	splash10-0ufr-0059000000-6fad5ee04e8825852d8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deramciclane 20V, Negative-QTOF	splash10-01t9-0091000000-a4e3d96b53a8fb907a5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deramciclane 40V, Negative-QTOF	splash10-004i-0090000000-7c77ca8f44efdd3db9da	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

8063896

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Deramciclane

METLIN ID

Not Available

PubChem Compound

9888224

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 Deramciclane (HMDB0251023)

MOL for HMDB0251023 (Deramciclane)

3D MOL for HMDB0251023 (Deramciclane)

3D SDF for HMDB0251023 (Deramciclane)

3D-SDF for HMDB0251023 (Deramciclane)

PDB for HMDB0251023 (Deramciclane)

3D PDB for HMDB0251023 (Deramciclane)

SMILES for HMDB0251023 (Deramciclane)

INCHI for HMDB0251023 (Deramciclane)

Structure for HMDB0251023 (Deramciclane)

3D Structure for HMDB0251023 (Deramciclane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra