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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 19:55:35 UTC

Update Date

2021-09-26 22:48:54 UTC

HMDB ID

HMDB0242247

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-Butaclamol

Description

6-tert-butyl-3-azapentacyclo[11.8.1.0³,⁸.0⁹,²².0¹⁶,²¹]docosa-9,11,13(22),16,18,20-hexaen-6-ol 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 6-tert-butyl-3-azapentacyclo[11.8.1.0³,⁸.0⁹,²².0¹⁶,²¹]docosa-9,11,13(22),16,18,20-hexaen-6-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-butaclamol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-Butaclamol 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


  Mrv1652308282122052D          

 27 31  0  0  0  0            999 V2000
   -3.4994    2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    1.6358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    4.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948    1.1448    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 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
 19 20  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
M  END

HMDB0242247
     RDKit          3D
(+)-Butaclamol
 58 62  0  0  0  0  0  0  0  0999 V2000
   -4.2994   -0.2971   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    0.3220   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -0.7453    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067    1.4593   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    0.7438    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.2952    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226    1.7935   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    2.2110   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    1.0809   -0.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.4442    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    0.4504   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.6493   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    1.6320    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    1.9221    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.2092    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.2224   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -0.0396   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185   -1.1463   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -2.2864   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -2.0628   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -3.3232   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -3.5193    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -2.4382    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -1.1632    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274   -0.9754   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -0.0421    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -0.4256    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    0.3124   -2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -1.3483   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753   -0.3534   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -0.2984    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -1.0011    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305   -1.6648    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143    1.7619    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134    2.3225   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    1.0663   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    2.2209    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    1.4354   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    2.7049   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    2.5260    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    3.0419   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591    2.4324   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    1.3843    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    0.5908   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    2.1823    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    2.7036    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    1.4697    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114   -0.3157   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -1.4265   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.7439   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -2.6643   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -3.1323   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -4.2335   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -4.5179    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -2.6099    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728    0.2500    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.9998    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -1.0663   -0.6372 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27  5  1  0
 26  9  1  0
 25 11  1  0
 17 12  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
M  END


  Mrv1652308282122052D          

 27 31  0  0  0  0            999 V2000
   -3.4994    2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    1.6358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    4.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948    1.1448    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 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
 19 20  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242247

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1(O)CCN2CC3C4=CC=CC=C4CCC4=C3C(=CC=C4)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3

> <INCHI_KEY>
ZZJYIKPMDIWRSN-UHFFFAOYSA-N

> <FORMULA>
C25H31NO

> <MOLECULAR_WEIGHT>
361.529

> <EXACT_MASS>
361.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.1146484881732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-tert-butyl-3-azapentacyclo[11.8.1.0^{3,8}.0^{9,22}.0^{16,21}]docosa-9,11,13(22),16,18,20-hexaen-6-ol

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
4.940324166666667

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.28290297250399

> <JCHEM_PKA_STRONGEST_BASIC>
9.343796219107976

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
112.1835

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-tert-butyl-3-azapentacyclo[11.8.1.0^{3,8}.0^{9,22}.0^{16,21}]docosa-9,11,13(22),16,18,20-hexaen-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0242247
     RDKit          3D
(+)-Butaclamol
 58 62  0  0  0  0  0  0  0  0999 V2000
   -4.2994   -0.2971   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    0.3220   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -0.7453    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067    1.4593   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    0.7438    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.2952    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226    1.7935   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    2.2110   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    1.0809   -0.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.4442    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    0.4504   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.6493   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    1.6320    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    1.9221    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.2092    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.2224   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -0.0396   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185   -1.1463   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -2.2864   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -2.0628   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -3.3232   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -3.5193    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -2.4382    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -1.1632    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274   -0.9754   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -0.0421    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -0.4256    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    0.3124   -2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -1.3483   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753   -0.3534   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -0.2984    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -1.0011    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305   -1.6648    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143    1.7619    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134    2.3225   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    1.0663   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    2.2209    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    1.4354   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    2.7049   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    2.5260    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    3.0419   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591    2.4324   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    1.3843    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    0.5908   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    2.1823    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    2.7036    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    1.4697    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114   -0.3157   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -1.4265   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.7439   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -2.6643   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -3.1323   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -4.2335   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -4.5179    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -2.6099    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728    0.2500    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.9998    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -1.0663   -0.6372 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27  5  1  0
 26  9  1  0
 25 11  1  0
 17 12  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0      -6.532   5.126   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.370   4.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.380   2.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.360   5.279   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.207   3.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.460   1.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.920   1.733   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.128   3.054   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.412   3.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.996   4.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.459   3.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.548   2.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.924   1.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.211   2.388   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.122   3.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.747   4.617   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.888   6.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.777   7.218   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.251   7.014   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.458   5.694   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.082   5.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.829   7.067   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.036   8.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.504   8.361   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.875   4.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.414   4.427   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.404   2.137   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   26   27                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   10   21                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   21    8   26                                                  
CONECT   26   25    5                                                       
CONECT   27    5                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0249452
HETATM    1  C1  UNL     1      -4.884  -1.111  -1.239  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.219  -0.159  -0.267  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.128   1.071  -0.204  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.302  -0.806   1.098  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.831   0.210  -0.684  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.956   0.828  -1.951  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.215   1.214   0.233  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.755   1.415   0.031  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.260   0.669  -1.115  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.132   0.926  -1.304  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.054  -0.169  -0.817  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.452   0.223  -0.836  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.979   0.192  -2.137  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.257   0.515  -2.454  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.105   0.900  -1.448  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.651   0.951  -0.152  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.326   0.610   0.134  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.097   0.741   1.613  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.622  -0.621   2.098  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.210  -0.849   1.682  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.528  -1.332   2.775  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.190  -1.641   2.738  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.518  -1.465   1.558  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.155  -0.984   0.466  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.529  -0.662   0.483  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.519  -0.748  -0.828  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.974  -1.013  -0.884  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.624  -2.163  -0.958  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.680  -0.871  -2.282  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.985  -1.036  -1.086  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.743   1.837   0.471  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.120   0.675   0.156  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.313   1.417  -1.240  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.939  -1.855   1.082  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.409  -0.898   1.311  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.899  -0.199   1.909  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.367   1.708  -1.800  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.717   2.201   0.016  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.394   1.033   1.306  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.479   2.501  -0.100  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.174   1.073   0.918  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.443   1.882  -0.801  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.347   1.080  -2.382  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.951  -0.995  -1.600  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.311  -0.111  -2.933  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.627   0.477  -3.485  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.121   1.154  -1.720  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.307   1.253   0.663  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.046   0.941   2.120  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.385   1.526   1.855  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.688  -0.577   3.203  1.00  0.00           H  
HETATM   52  H25 UNL     1       4.291  -1.414   1.756  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.038  -1.491   3.735  1.00  0.00           H  
HETATM   54  H27 UNL     1      -0.334  -2.018   3.598  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.586  -1.705   1.519  1.00  0.00           H  
HETATM   56  H29 UNL     1       0.041  -1.317  -1.605  1.00  0.00           H  
HETATM   57  H30 UNL     1      -2.181  -1.361  -1.951  1.00  0.00           H  
HETATM   58  H31 UNL     1      -2.376  -1.813  -0.266  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    5
CONECT    3   31   32   33
CONECT    4   34   35   36
CONECT    5    6    7   27
CONECT    6   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   26
CONECT   10   11   42   43
CONECT   11   12   25   44
CONECT   12   13   13   17
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16   47
CONECT   16   17   17   48
CONECT   17   18
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   21   25
CONECT   21   22   53
CONECT   22   23   23   54
CONECT   23   24   55
CONECT   24   25   25   26
CONECT   26   27   56
CONECT   27   57   58
END

HMDB0242247
     RDKit          3D
(+)-Butaclamol
 58 62  0  0  0  0  0  0  0  0999 V2000
   -4.2994   -0.2971   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    0.3220   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285   -0.7453    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067    1.4593   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    0.7438    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.2952    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226    1.7935   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    2.2110   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    1.0809   -0.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.4442    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    0.4504   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.6493   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    1.6320    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    1.9221    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.2092    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.2224   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -0.0396   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185   -1.1463   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -2.2864   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -2.0628   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -3.3232   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -3.5193    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -2.4382    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -1.1632    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274   -0.9754   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -0.0421    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -0.4256    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    0.3124   -2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -1.3483   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753   -0.3534   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -0.2984    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -1.0011    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305   -1.6648    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143    1.7619    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134    2.3225   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    1.0663   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    2.2209    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    1.4354   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    2.7049   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    2.5260    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    3.0419   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591    2.4324   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    1.3843    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    0.5908   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    2.1823    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    2.7036    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    1.4697    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114   -0.3157   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -1.4265   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.7439   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -2.6643   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -3.1323   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -4.2335   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -4.5179    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -2.6099    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728    0.2500    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.9998    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -1.0663   -0.6372 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
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  1 28  1  0
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  1 30  1  0
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  3 33  1  0
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  4 35  1  0
  4 36  1  0
  6 37  1  0
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  8 40  1  0
  8 41  1  0
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 15 47  1  0
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 26 56  1  0
 27 57  1  0
 27 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₁NO

Average Molecular Weight

361.529

Monoisotopic Molecular Weight

361.240564622

IUPAC Name

6-tert-butyl-3-azapentacyclo[11.8.1.0^{3,8}.0^{9,22}.0^{16,21}]docosa-9,11,13(22),16,18,20-hexaen-6-ol

Traditional Name

6-tert-butyl-3-azapentacyclo[11.8.1.0^{3,8}.0^{9,22}.0^{16,21}]docosa-9,11,13(22),16,18,20-hexaen-6-ol

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1(O)CCN2CC3C4=CC=CC=C4CCC4=C3C(=CC=C4)C2C1

InChI Identifier

InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3

InChI Key

ZZJYIKPMDIWRSN-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
Tetrahydroisoquinoline
Aralkylamine
Piperidine
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Amine
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	5.44	ALOGPS
logP	4.94	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	9.34	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	1	ChemAxon
Refractivity	112.18 m³·mol⁻¹	ChemAxon
Polarizability	43.11 Å³	ChemAxon
Number of Rings	5	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]+	197.96	30932474
DeepCCS	[M-H]-	195.575	30932474
DeepCCS	[M-2H]-	229.897	30932474
DeepCCS	[M+Na]+	205.249	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	194.0	32859911
AllCCS	[M+Na]+	194.7	32859911
AllCCS	[M-H]-	200.6	32859911
AllCCS	[M+Na-2H]-	200.7	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-Butaclamol,1TMS,isomer #1	CC(C)(C)C1(O[Si](C)(C)C)CCN2CC3C4=CC=CC=C4CCC4=CC=CC(=C43)C2C1	3093.9	Semi standard non polar	33892256
(+)-Butaclamol,1TMS,isomer #1	CC(C)(C)C1(O[Si](C)(C)C)CCN2CC3C4=CC=CC=C4CCC4=CC=CC(=C43)C2C1	3210.5	Standard non polar	33892256
(+)-Butaclamol,1TMS,isomer #1	CC(C)(C)C1(O[Si](C)(C)C)CCN2CC3C4=CC=CC=C4CCC4=CC=CC(=C43)C2C1	3481.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Butaclamol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2090000000-d41314612b884c151d43	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Butaclamol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Butaclamol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Butaclamol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Butaclamol 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 - (+)-Butaclamol 10V, Positive-QTOF	splash10-03di-0009000000-6198b02d00f70936ccee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Butaclamol 20V, Positive-QTOF	splash10-0006-0009000000-7ab9fffdad096fa4f629	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Butaclamol 40V, Positive-QTOF	splash10-0btd-1290000000-4a9a0abee6b89b30cab7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Butaclamol 10V, Negative-QTOF	splash10-03di-0009000000-ee1a275d8ee952793b5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Butaclamol 20V, Negative-QTOF	splash10-03di-0009000000-ee1a275d8ee952793b5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Butaclamol 40V, Negative-QTOF	splash10-0kfw-0393000000-011c64abb3303914e7d7	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

1187

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1224

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 (+)-Butaclamol (HMDB0242247)

MOL for HMDB0242247 ((+)-Butaclamol)

3D MOL for HMDB0242247 ((+)-Butaclamol)

3D SDF for HMDB0242247 ((+)-Butaclamol)

3D-SDF for HMDB0242247 ((+)-Butaclamol)

PDB for HMDB0242247 ((+)-Butaclamol)

3D PDB for HMDB0242247 ((+)-Butaclamol)

SMILES for HMDB0242247 ((+)-Butaclamol)

INCHI for HMDB0242247 ((+)-Butaclamol)

Structure for HMDB0242247 ((+)-Butaclamol)

3D Structure for HMDB0242247 ((+)-Butaclamol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra