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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:32:59 UTC

Update Date

2021-09-26 23:16:28 UTC

HMDB ID

HMDB0259114

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trecadrine

Description

Trecadrine belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. Based on a literature review very few articles have been published on Trecadrine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trecadrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trecadrine 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

  Mrv1652309112123332D          

 29 32  0  0  0  0            999 V2000
    1.6603    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    5.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    4.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 15 29  1  0  0  0  0
M  END

HMDB0259114
     RDKit          3D
Trecadrine
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.0010   -2.0138   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -0.6335    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -0.3314    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.3482    2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768   -0.3509    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -0.3545    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.3668    1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -0.3763   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -0.3737   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -0.3612   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    0.3017   -0.8931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    1.6776   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    0.2428   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    0.6875   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.4413   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    1.5640    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    2.7593   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    3.9708    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    3.9079    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    2.7130    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    1.5622    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    0.3415    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -0.3946    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -1.2868   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -2.5986   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -3.5735   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -3.1663   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.8499   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.8908   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -2.4535   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.9652   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -2.7431   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.7024    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.6080    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.9865    2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.3454    2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -0.3690    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -0.3874   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -0.3802   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -0.3646   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    2.3351   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    1.8975   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    1.7846    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -0.6046   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    1.0908   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    1.7513   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    2.8343   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    4.9321   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    4.8534    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090    2.7058    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    0.6557    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -0.3460    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932    0.3140   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -1.0564    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -2.9027   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -4.6085   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -3.9004   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -1.5454   -1.0705 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 10  5  1  0
 29 15  1  0
 21 16  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
M  END

  Mrv1652309112123332D          

 29 32  0  0  0  0            999 V2000
    1.6603    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    5.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    4.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259114

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)C1=CC=CC=C1)N(C)CC=C1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27,29H,16-17,19H2,1-2H3

> <INCHI_KEY>
BHVGOYREXHCFOE-UHFFFAOYSA-N

> <FORMULA>
C27H29NO

> <MOLECULAR_WEIGHT>
383.535

> <EXACT_MASS>
383.224914558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.78337675695654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[methyl(2-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}ethyl)amino]-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
6.03158691

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.881002173158514

> <JCHEM_PKA_STRONGEST_BASIC>
8.59435581546874

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
131.7461

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[methyl(2-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}ethyl)amino]-1-phenylpropan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259114
     RDKit          3D
Trecadrine
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.0010   -2.0138   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -0.6335    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -0.3314    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.3482    2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768   -0.3509    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -0.3545    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.3668    1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -0.3763   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -0.3737   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -0.3612   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    0.3017   -0.8931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    1.6776   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    0.2428   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    0.6875   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.4413   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    1.5640    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    2.7593   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    3.9708    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    3.9079    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    2.7130    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    1.5622    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    0.3415    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -0.3946    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -1.2868   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -2.5986   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -3.5735   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -3.1663   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.8499   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.8908   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -2.4535   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.9652   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -2.7431   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.7024    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.6080    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.9865    2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.3454    2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -0.3690    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -0.3874   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -0.3802   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -0.3646   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    2.3351   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    1.8975   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    1.7846    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -0.6046   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    1.0908   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    1.7513   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    2.8343   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    4.9321   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    4.8534    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090    2.7058    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    0.6557    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -0.3460    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932    0.3140   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -1.0564    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -2.9027   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -4.6085   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -3.9004   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -1.5454   -1.0705 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 10  5  1  0
 29 15  1  0
 21 16  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  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       3.099   4.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.433   5.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.433   6.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.099   7.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.765   6.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.432   7.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.432   9.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.765   9.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.099   9.090   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.766   7.550   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       5.766   4.470   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.100   5.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.766   2.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.100   2.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.100   0.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.488  -0.048   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.617   0.999   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.088   0.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.431  -0.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.302  -2.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.830  -1.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.870  -2.754   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.330  -2.754   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.370  -1.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.898  -2.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.770  -0.956   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.112   0.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.584   0.999   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.713  -0.048   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    3                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   15                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0259114
HETATM    1  C1  UNL     1       2.001  -2.014  -0.445  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.728  -0.634   0.168  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.788  -0.331   1.165  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.749  -1.348   2.163  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.177  -0.351   0.652  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.250  -0.355   1.561  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.552  -0.367   1.167  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.868  -0.376  -0.161  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.867  -0.374  -1.109  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.562  -0.361  -0.661  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.601   0.302  -0.893  1.00  0.00           N  
HETATM   12  C10 UNL     1       1.832   1.678  -0.448  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.390   0.243  -1.677  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.806   0.688  -1.029  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.983   0.441  -0.614  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.746   1.564   0.030  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.249   2.759  -0.362  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.776   3.971   0.100  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.831   3.908   0.975  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.379   2.713   1.403  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.809   1.562   0.906  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.561   0.341   1.360  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.055  -0.395   0.094  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.938  -1.287  -0.373  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.322  -2.599  -0.446  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.388  -3.574  -0.771  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.087  -3.166  -1.010  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.688  -1.850  -0.940  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.620  -0.891  -0.621  1.00  0.00           C  
HETATM   30  H1  UNL     1       2.920  -2.454  -0.037  1.00  0.00           H  
HETATM   31  H2  UNL     1       1.997  -1.965  -1.558  1.00  0.00           H  
HETATM   32  H3  UNL     1       1.189  -2.743  -0.186  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.748  -0.702   0.668  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.592   0.608   1.748  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.134  -0.987   2.980  1.00  0.00           H  
HETATM   36  H7  UNL     1       5.022  -0.345   2.613  1.00  0.00           H  
HETATM   37  H8  UNL     1       7.351  -0.369   1.910  1.00  0.00           H  
HETATM   38  H9  UNL     1       7.875  -0.387  -0.504  1.00  0.00           H  
HETATM   39  H10 UNL     1       6.045  -0.380  -2.173  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.765  -0.365  -1.420  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.455   2.335  -1.261  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.895   1.898  -0.344  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.305   1.785   0.498  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.410  -0.605  -2.342  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.658   1.091  -2.499  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.495   1.751  -0.564  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.480   2.834  -1.076  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.368   4.932  -0.220  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.234   4.853   1.327  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.209   2.706   2.096  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.464   0.656   1.897  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.928  -0.346   1.937  1.00  0.00           H  
HETATM   53  H24 UNL     1      -5.393   0.314  -0.647  1.00  0.00           H  
HETATM   54  H25 UNL     1      -5.865  -1.056   0.440  1.00  0.00           H  
HETATM   55  H26 UNL     1      -5.358  -2.903  -0.252  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.689  -4.609  -0.828  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.321  -3.900  -1.265  1.00  0.00           H  
HETATM   58  H29 UNL     1      -0.684  -1.545  -1.071  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   11   33
CONECT    3    4    5   34
CONECT    4   35
CONECT    5    6    6   10
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   40
CONECT   11   12   13
CONECT   12   41   42   43
CONECT   13   14   44   45
CONECT   14   15   15   46
CONECT   15   16   29
CONECT   16   17   17   21
CONECT   17   18   47
CONECT   18   19   19   48
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22
CONECT   22   23   51   52
CONECT   23   24   53   54
CONECT   24   25   25   29
CONECT   25   26   55
CONECT   26   27   27   56
CONECT   27   28   57
CONECT   28   29   29   58
END

HMDB0259114
     RDKit          3D
Trecadrine
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.0010   -2.0138   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -0.6335    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -0.3314    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.3482    2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768   -0.3509    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -0.3545    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.3668    1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -0.3763   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -0.3737   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -0.3612   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    0.3017   -0.8931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    1.6776   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    0.2428   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    0.6875   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.4413   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    1.5640    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    2.7593   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    3.9708    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    3.9079    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    2.7130    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    1.5622    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    0.3415    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -0.3946    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -1.2868   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -2.5986   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -3.5735   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -3.1663   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.8499   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.8908   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -2.4535   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.9652   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -2.7431   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.7024    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.6080    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.9865    2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.3454    2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -0.3690    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -0.3874   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -0.3802   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -0.3646   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    2.3351   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    1.8975   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    1.7846    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -0.6046   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    1.0908   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    1.7513   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    2.8343   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    4.9321   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    4.8534    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090    2.7058    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    0.6557    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -0.3460    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 10  5  1  0
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 21 16  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
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 20 50  1  0
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 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1-((2-(10,11-Dihydro-5H-dibenzo(a,D)cyclohepten-5-ylidene)ethyl)methylamino)ethy)benzyl alcohol	HMDB

Chemical Formula

C₂₇H₂₉NO

Average Molecular Weight

383.535

Monoisotopic Molecular Weight

383.224914558

IUPAC Name

2-[methyl(2-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}ethyl)amino]-1-phenylpropan-1-ol

Traditional Name

2-[methyl(2-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}ethyl)amino]-1-phenylpropan-1-ol

CAS Registry Number

Not Available

SMILES

CC(C(O)C1=CC=CC=C1)N(C)CC=C1C2=CC=CC=C2CCC2=CC=CC=C12

InChI Identifier

InChI=1S/C27H29NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27,29H,16-17,19H2,1-2H3

InChI Key

BHVGOYREXHCFOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Phenylpropane
Aralkylamine
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Organopnictogen compound
Aromatic alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
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 (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	5.46	ALOGPS
logP	6.03	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	8.59	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	5	ChemAxon
Refractivity	131.75 m³·mol⁻¹	ChemAxon
Polarizability	44.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-2H]-	220.18	30932474
DeepCCS	[M+Na]+	195.407	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trecadrine,1TMS,isomer #1	CC(C(O[Si](C)(C)C)C1=CC=CC=C1)N(C)CC=C1C2=CC=CC=C2CCC2=CC=CC=C12	3089.8	Semi standard non polar	33892256
Trecadrine,1TMS,isomer #1	CC(C(O[Si](C)(C)C)C1=CC=CC=C1)N(C)CC=C1C2=CC=CC=C2CCC2=CC=CC=C12	3044.6	Standard non polar	33892256
Trecadrine,1TMS,isomer #1	CC(C(O[Si](C)(C)C)C1=CC=CC=C1)N(C)CC=C1C2=CC=CC=C2CCC2=CC=CC=C12	3814.0	Standard polar	33892256
Trecadrine,1TBDMS,isomer #1	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N(C)CC=C1C2=CC=CC=C2CCC2=CC=CC=C12	3320.5	Semi standard non polar	33892256
Trecadrine,1TBDMS,isomer #1	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N(C)CC=C1C2=CC=CC=C2CCC2=CC=CC=C12	3311.6	Standard non polar	33892256
Trecadrine,1TBDMS,isomer #1	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N(C)CC=C1C2=CC=CC=C2CCC2=CC=CC=C12	3885.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Trecadrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5791000000-3329358d0a46d46a71bf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trecadrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trecadrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

59235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65823

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 Trecadrine (HMDB0259114)

MOL for HMDB0259114 (Trecadrine)

3D MOL for HMDB0259114 (Trecadrine)

3D SDF for HMDB0259114 (Trecadrine)

3D-SDF for HMDB0259114 (Trecadrine)

PDB for HMDB0259114 (Trecadrine)

3D PDB for HMDB0259114 (Trecadrine)

SMILES for HMDB0259114 (Trecadrine)

INCHI for HMDB0259114 (Trecadrine)

Structure for HMDB0259114 (Trecadrine)

3D Structure for HMDB0259114 (Trecadrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra