Hmdb loader

Showing metabocard for Zuclopenthixol acetate (HMDB0260053)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 23:07:54 UTC
Update Date2021-09-26 23:17:59 UTC
HMDB IDHMDB0260053
Secondary Accession NumbersNone
Metabolite Identification
Common NameZuclopenthixol acetate
DescriptionZuclopenthixol acetate belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom. Based on a literature review a significant number of articles have been published on Zuclopenthixol acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zuclopenthixol acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zuclopenthixol acetate 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0260053 (Zuclopenthixol acetate)

  Mrv1652309122101082D          

 30 33  0  0  0  0            999 V2000
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  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  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 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
 16 25  1  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
 27 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0260053 (Zuclopenthixol acetate)

HMDB0260053
     RDKit          3D
Zuclopenthixol acetate
 57 60  0  0  0  0  0  0  0  0999 V2000
    9.1689   -0.3111   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412   -0.6534   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671   -1.3081   -1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053   -0.2514   -0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -0.5526   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    0.0342    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -0.2966    0.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.3735   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    0.5334   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.5764    0.4287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.7305    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    1.7034   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    0.4771    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    0.1040    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -1.2911    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -2.1169    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -3.4541    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -3.9733    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702   -3.1492    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803   -1.8457    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416   -0.9012    0.3418 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340    0.6611   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    1.4698   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6182    2.6864   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    3.0688   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    4.6294   -2.0962 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193    2.2203   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822    0.9765   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -0.2830    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -0.2855    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -0.9471    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1965    0.7303   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8204   -0.5758   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   -0.1617   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.6458   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    1.1115    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -0.4276    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.4128   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -0.1228   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.3245   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832    1.4394   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    2.6772    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    1.8109    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.7519   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    2.6560    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -0.3069    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -1.8203    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -4.0710    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -4.9950    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1491   -3.5831    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9733    1.1370   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4019    3.3195   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    2.5788   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -0.0570    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -1.3229    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.4554    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -1.2906    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10 29  1  0
 29 30  1  0
 30  7  1  0
 28 14  1  0
 20 15  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
M  END
Download

3D SDF for HMDB0260053 (Zuclopenthixol acetate)

  Mrv1652309122101082D          

 30 33  0  0  0  0            999 V2000
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  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  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 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
 16 25  1  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
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260053

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3

> <INCHI_KEY>
OXAUOBQMCDIVPQ-UHFFFAOYSA-N

> <FORMULA>
C24H27ClN2O2S

> <MOLECULAR_WEIGHT>
443.0

> <EXACT_MASS>
442.148177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.30552185681637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethyl acetate

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.664109340333333

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.84936212151883

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
136.1518

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl}ethyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0260053 (Zuclopenthixol acetate)

HMDB0260053
     RDKit          3D
Zuclopenthixol acetate
 57 60  0  0  0  0  0  0  0  0999 V2000
    9.1689   -0.3111   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412   -0.6534   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671   -1.3081   -1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053   -0.2514   -0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -0.5526   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    0.0342    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -0.2966    0.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.3735   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    0.5334   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.5764    0.4287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.7305    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    1.7034   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    0.4771    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    0.1040    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -1.2911    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -2.1169    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -3.4541    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -3.9733    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702   -3.1492    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803   -1.8457    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416   -0.9012    0.3418 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340    0.6611   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    1.4698   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6182    2.6864   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    3.0688   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    4.6294   -2.0962 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193    2.2203   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822    0.9765   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -0.2830    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -0.2855    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -0.9471    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1965    0.7303   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8204   -0.5758   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   -0.1617   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.6458   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    1.1115    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -0.4276    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.4128   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -0.1228   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.3245   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832    1.4394   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    2.6772    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    1.8109    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.7519   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    2.6560    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -0.3069    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -1.8203    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -4.0710    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -4.9950    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1491   -3.5831    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9733    1.1370   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4019    3.3195   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    2.5788   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -0.0570    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -1.3229    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.4554    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -1.2906    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10 29  1  0
 29 30  1  0
 30  7  1  0
 28 14  1  0
 20 15  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
M  END
Download

PDB for HMDB0260053 (Zuclopenthixol acetate)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0       4.001   2.310   0.000  0.00  0.00           S+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END
Download

3D PDB for HMDB0260053 (Zuclopenthixol acetate)

COMPND    HMDB0260053
HETATM    1  C1  UNL     1       9.169  -0.311  -0.610  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.741  -0.653  -0.949  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.467  -1.308  -1.979  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.705  -0.251  -0.129  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.361  -0.553  -0.408  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.505   0.034   0.697  1.00  0.00           C  
HETATM    7  N1  UNL     1       3.118  -0.297   0.418  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.626   0.374  -0.704  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.142   0.533  -0.820  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.467   0.576   0.429  1.00  0.00           N  
HETATM   11  C7  UNL     1      -0.261   1.730   0.744  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.530   1.703  -0.235  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.252   0.477   0.085  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.497   0.104   0.061  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.753  -1.291   0.521  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.690  -2.117   0.821  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.847  -3.454   1.206  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.105  -3.973   1.291  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.170  -3.149   0.993  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.980  -1.846   0.621  1.00  0.00           C  
HETATM   21  S1  UNL     1      -6.442  -0.901   0.342  1.00  0.00           S  
HETATM   22  C17 UNL     1      -5.934   0.661  -0.318  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.940   1.470  -0.800  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.618   2.686  -1.345  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.320   3.069  -1.401  1.00  0.00           C  
HETATM   26 CL1  UNL     1      -4.836   4.629  -2.096  1.00  0.00          CL  
HETATM   27  C21 UNL     1      -4.319   2.220  -0.903  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.582   0.977  -0.334  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.940  -0.283   1.428  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.410  -0.285   1.647  1.00  0.00           C  
HETATM   31  H1  UNL     1       9.406  -0.947   0.288  1.00  0.00           H  
HETATM   32  H2  UNL     1       9.196   0.730  -0.292  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.820  -0.576  -1.447  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.033  -0.162  -1.411  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.163  -1.646  -0.414  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.698   1.111   0.718  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.857  -0.428   1.644  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.075   1.413  -0.742  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.013  -0.123  -1.625  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.732  -0.324  -1.394  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.883   1.439  -1.394  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.233   2.677   0.423  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.701   1.811   1.721  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.169   1.752  -1.245  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.029   2.656   0.136  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.485  -0.307   0.415  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.677  -1.820   0.782  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.967  -4.071   1.435  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.240  -4.995   1.579  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.149  -3.583   1.064  1.00  0.00           H  
HETATM   51  H21 UNL     1      -7.973   1.137  -0.746  1.00  0.00           H  
HETATM   52  H22 UNL     1      -7.402   3.320  -1.716  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.330   2.579  -1.070  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.446  -0.057   2.398  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.597  -1.323   1.178  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.764   0.455   2.394  1.00  0.00           H  
HETATM   57  H27 UNL     1       2.634  -1.291   2.132  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   30
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   29
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   14   46
CONECT   14   15   28
CONECT   15   16   16   20
CONECT   16   17   47
CONECT   17   18   18   48
CONECT   18   19   49
CONECT   19   20   20   50
CONECT   20   21
CONECT   21   22
CONECT   22   23   23   28
CONECT   23   24   51
CONECT   24   25   25   52
CONECT   25   26   27
CONECT   27   28   28   53
CONECT   29   30   54   55
CONECT   30   56   57
END
Download

SMILES for HMDB0260053 (Zuclopenthixol acetate)

CC(=O)OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
Download

INCHI for HMDB0260053 (Zuclopenthixol acetate)

InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Zuclopenthixol acetic acidGenerator
2-{4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethyl acetic acidHMDB
Chemical FormulaC24H27ClN2O2S
Average Molecular Weight443.0
Monoisotopic Molecular Weight442.148177
IUPAC Name2-{4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethyl acetate
Traditional Name2-{4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl}ethyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCCN1CCN(CCC=C2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
InChI Identifier
InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3
InChI KeyOXAUOBQMCDIVPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiopyrans
Sub Class1-benzothiopyrans
Direct ParentThioxanthenes
Alternative Parents
Substituents
  • Thioxanthene
  • Diarylthioether
  • Aryl thioether
  • N-alkylpiperazine
  • Benzenoid
  • Piperazine
  • 1,4-diazinane
  • Aryl halide
  • Aryl chloride
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Azacycle
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Zuclopenthixol acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9534000000-efb7543f230619f681ec2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Zuclopenthixol acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID83430
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkZuclopenthixol
METLIN IDNot Available
PubChem Compound92410
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]