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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:16:21 UTC

Update Date

2021-09-26 23:11:23 UTC

HMDB ID

HMDB0256019

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oxypertine

Description

Oxypertine, also known as forit, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a small amount of articles have been published on Oxypertine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxypertine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxypertine 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


  Mrv1652306031607282D          

 28 31  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    6.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    5.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    5.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  1  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27  2  1  0  0  0  0
 27 22  1  0  0  0  0
 28  3  1  0  0  0  0
 28 23  1  0  0  0  0
M  END

HMDB0256019
     RDKit          3D
Oxypertine
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.6847    0.3106    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -0.4144    2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -0.0648    1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999    0.9556    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    1.2991    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    2.2151   -0.7117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    2.1292   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    3.0029   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.1073   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    0.6683   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -0.1474   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.5896   -1.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.5535   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -1.6347   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -0.4712   -0.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1735   -0.4464   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7476   -1.6126    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778   -1.5850    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8362   -0.4329    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628    0.7149   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253    0.6887   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    0.6752   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    0.1808   -2.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.5860    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.4313    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.7695    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -1.8112    2.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -2.5221    3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999   -0.1094    2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622    0.1534    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    1.3917    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    1.5075    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    2.9073   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    3.9786   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    3.1881   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    2.4641   -2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    1.5614   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    0.1306    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    0.5100   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -1.0283   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -2.5540   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -1.3452    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -2.5408   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -1.9068    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293   -2.5106    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5251   -2.5021    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -0.4745    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377    1.6302   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565    1.5961   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    1.1860   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.3534   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -0.4792   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    0.9803   -2.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -0.9874    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -1.8529    3.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -2.8967    2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -3.3977    3.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24  5  2  0
 23 12  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END


  Mrv1652306031607282D          

 28 31  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    6.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    5.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    5.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  1  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27  2  1  0  0  0  0
 27 22  1  0  0  0  0
 28  3  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256019

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(NC(C)=C2CCN2CCN(CC2)C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3

> <INCHI_KEY>
XCWPUUGSGHNIDZ-UHFFFAOYSA-N

> <FORMULA>
C23H29N3O2

> <MOLECULAR_WEIGHT>
379.504

> <EXACT_MASS>
379.225977186

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73579748448526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.924524360666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.50787662936742

> <JCHEM_PKA_STRONGEST_BASIC>
8.507515473642622

> <JCHEM_POLAR_SURFACE_AREA>
40.730000000000004

> <JCHEM_REFRACTIVITY>
115.0669

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forit

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256019
     RDKit          3D
Oxypertine
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.6847    0.3106    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -0.4144    2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -0.0648    1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999    0.9556    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    1.2991    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    2.2151   -0.7117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    2.1292   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    3.0029   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.1073   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    0.6683   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -0.1474   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.5896   -1.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.5535   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -1.6347   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -0.4712   -0.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1735   -0.4464   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7476   -1.6126    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778   -1.5850    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8362   -0.4329    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628    0.7149   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253    0.6887   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    0.6752   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    0.1808   -2.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.5860    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.4313    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.7695    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -1.8112    2.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -2.5221    3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999   -0.1094    2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622    0.1534    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    1.3917    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    1.5075    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    2.9073   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    3.9786   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    3.1881   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    2.4641   -2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    1.5614   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    0.1306    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    0.5100   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -1.0283   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -2.5540   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -1.3452    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -2.5408   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -1.9068    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293   -2.5106    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5251   -2.5021    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -0.4745    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377    1.6302   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565    1.5961   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    1.1860   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.3534   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -0.4792   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    0.9803   -2.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -0.9874    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -1.8529    3.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -2.8967    2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -3.3977    3.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24  5  2  0
 23 12  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.175  11.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.206  10.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.331  11.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.730   8.731   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.807   9.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.235   5.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.759   6.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.222   5.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.777   8.411   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.204   4.017   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       1.253   6.946   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   18                                                       
CONECT    8    6   18                                                       
CONECT    9   10   19                                                       
CONECT   10    9   25                                                       
CONECT   11   13   25                                                       
CONECT   12   14   25                                                       
CONECT   13   11   26                                                       
CONECT   14   12   26                                                       
CONECT   15   20   22                                                       
CONECT   16   21   23                                                       
CONECT   17    1   19   24                                                  
CONECT   18    7    8   26                                                  
CONECT   19    9   17   20                                                  
CONECT   20   15   19   21                                                  
CONECT   21   16   20   24                                                  
CONECT   22   15   23   27                                                  
CONECT   23   16   22   28                                                  
CONECT   24   17   21                                                       
CONECT   25   10   11   12                                                  
CONECT   26   13   14   18                                                  
CONECT   27    2   22                                                       
CONECT   28    3   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0256019
HETATM    1  C1  UNL     1       7.685   0.311   2.166  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.524  -0.414   2.450  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.352  -0.065   1.781  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.300   0.956   0.864  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.127   1.299   0.200  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.792   2.215  -0.712  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.503   2.129  -1.034  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.784   3.003  -2.025  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.935   1.107  -0.307  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.545   0.668  -0.353  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.214  -0.147  -1.578  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.112  -0.590  -1.659  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.555  -1.553  -0.733  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.013  -1.635  -0.499  1.00  0.00           C  
HETATM   15  N3  UNL     1      -3.792  -0.471  -0.765  1.00  0.00           N  
HETATM   16  C12 UNL     1      -5.173  -0.446  -0.401  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.748  -1.613   0.097  1.00  0.00           C  
HETATM   18  C14 UNL     1      -7.078  -1.585   0.449  1.00  0.00           C  
HETATM   19  C15 UNL     1      -7.836  -0.433   0.316  1.00  0.00           C  
HETATM   20  C16 UNL     1      -7.263   0.715  -0.176  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.925   0.689  -0.530  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.195   0.675  -1.403  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.075   0.181  -2.321  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.949   0.586   0.466  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.044  -0.431   1.393  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.206  -0.769   2.049  1.00  0.00           C  
HETATM   27  O2  UNL     1       4.198  -1.811   2.966  1.00  0.00           O  
HETATM   28  C23 UNL     1       3.003  -2.522   3.227  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.500  -0.109   2.786  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.962   0.153   1.113  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.552   1.392   2.326  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.199   1.508   0.655  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.455   2.907  -1.118  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.286   3.979  -2.084  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.755   3.188  -1.651  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.816   2.464  -2.989  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.119   1.561  -0.367  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.312   0.131   0.598  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.431   0.510  -2.456  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.894  -1.028  -1.562  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.135  -2.554  -1.045  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.057  -1.345   0.256  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.389  -2.541  -1.060  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.225  -1.907   0.580  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.129  -2.511   0.194  1.00  0.00           H  
HETATM   46  H18 UNL     1      -7.525  -2.502   0.840  1.00  0.00           H  
HETATM   47  H19 UNL     1      -8.876  -0.475   0.609  1.00  0.00           H  
HETATM   48  H20 UNL     1      -7.838   1.630  -0.289  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.456   1.596  -0.920  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.893   1.186  -2.122  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.826   1.353  -0.626  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.603  -0.479  -3.073  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.619   0.980  -2.905  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.142  -0.987   1.605  1.00  0.00           H  
HETATM   55  H27 UNL     1       2.227  -1.853   3.684  1.00  0.00           H  
HETATM   56  H28 UNL     1       2.568  -2.897   2.280  1.00  0.00           H  
HETATM   57  H29 UNL     1       3.197  -3.398   3.861  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   32
CONECT    5    6   24   24
CONECT    6    7   33
CONECT    7    8    9    9
CONECT    8   34   35   36
CONECT    9   10   24
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   23
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   22
CONECT   16   17   17   21
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   49
CONECT   22   23   50   51
CONECT   23   52   53
CONECT   24   25
CONECT   25   26   26   54
CONECT   26   27
CONECT   27   28
CONECT   28   55   56   57
END

HMDB0256019
     RDKit          3D
Oxypertine
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.6847    0.3106    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -0.4144    2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -0.0648    1.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999    0.9556    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    1.2991    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    2.2151   -0.7117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    2.1292   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    3.0029   -2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.1073   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    0.6683   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -0.1474   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.5896   -1.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.5535   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -1.6347   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -0.4712   -0.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1735   -0.4464   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7476   -1.6126    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778   -1.5850    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8362   -0.4329    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628    0.7149   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253    0.6887   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    0.6752   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    0.1808   -2.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.5860    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.4313    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.7695    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -1.8112    2.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -2.5221    3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999   -0.1094    2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622    0.1534    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    1.3917    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    1.5075    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    2.9073   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    3.9786   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    3.1881   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    2.4641   -2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    1.5614   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    0.1306    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    0.5100   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -1.0283   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -2.5540   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -1.3452    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -2.5408   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -1.9068    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293   -2.5106    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5251   -2.5021    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -0.4745    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377    1.6302   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4565    1.5961   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    1.1860   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.3534   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -0.4792   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    0.9803   -2.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -0.9874    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -1.8529    3.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -2.8967    2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -3.3977    3.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 24  5  2  0
 23 12  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Forit	Kegg
Equipertine	MeSH

Chemical Formula

C₂₃H₂₉N₃O₂

Average Molecular Weight

379.504

Monoisotopic Molecular Weight

379.225977186

IUPAC Name

5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole

Traditional Name

forit

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(NC(C)=C2CCN2CCN(CC2)C2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3

InChI Key

XCWPUUGSGHNIDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
Tryptamine
N-arylpiperazine
3-alkylindole
Indole
Indole or derivatives
Anisole
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Alkyl aryl ether
N-alkylpiperazine
Aralkylamine
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
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	4.34	ALOGPS
logP	3.92	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	17.51	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.07 m³·mol⁻¹	ChemAxon
Polarizability	44.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.51	30932474
DeepCCS	[M-H]-	194.027	30932474
DeepCCS	[M-2H]-	228.495	30932474
DeepCCS	[M+Na]+	204.416	30932474
AllCCS	[M+H]+	195.4	32859911
AllCCS	[M+H-H2O]+	192.7	32859911
AllCCS	[M+NH4]+	197.9	32859911
AllCCS	[M+Na]+	198.7	32859911
AllCCS	[M-H]-	198.5	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxypertine	COC1=C(OC)C=C2C(NC(C)=C2CCN2CCN(CC2)C2=CC=CC=C2)=C1	4244.5	Standard polar	33892256
Oxypertine	COC1=C(OC)C=C2C(NC(C)=C2CCN2CCN(CC2)C2=CC=CC=C2)=C1	2529.5	Standard non polar	33892256
Oxypertine	COC1=C(OC)C=C2C(NC(C)=C2CCN2CCN(CC2)C2=CC=CC=C2)=C1	3476.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxypertine,1TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1	3306.6	Semi standard non polar	33892256
Oxypertine,1TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1	3257.3	Standard non polar	33892256
Oxypertine,1TMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1	4177.1	Standard polar	33892256
Oxypertine,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1	3491.5	Semi standard non polar	33892256
Oxypertine,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1	3501.7	Standard non polar	33892256
Oxypertine,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C(C)=C2CCN1CCN(C2=CC=CC=C2)CC1	4221.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxypertine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0929-1965000000-5a07905c9e60ab714a36	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxypertine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypertine 10V, Positive-QTOF	splash10-001i-0019000000-39bcbf5be14c4180d842	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypertine 20V, Positive-QTOF	splash10-017i-0869000000-b6fe0c0c1af7c9882039	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypertine 40V, Positive-QTOF	splash10-0v4i-1961000000-9930993964a9700c4f36	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypertine 10V, Negative-QTOF	splash10-004i-0009000000-2ddd01d3343faec62c89	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypertine 20V, Negative-QTOF	splash10-03fr-0509000000-c64b259fb5b0f319f3b6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxypertine 40V, Negative-QTOF	splash10-03di-3910000000-35c7f6583f8ae91ec469	2017-07-26	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

DB13403

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxypertine

METLIN ID

Not Available

PubChem Compound

Not Available

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 Oxypertine (HMDB0256019)

MOL for HMDB0256019 (Oxypertine)

3D MOL for HMDB0256019 (Oxypertine)

3D SDF for HMDB0256019 (Oxypertine)

3D-SDF for HMDB0256019 (Oxypertine)

PDB for HMDB0256019 (Oxypertine)

3D PDB for HMDB0256019 (Oxypertine)

SMILES for HMDB0256019 (Oxypertine)

INCHI for HMDB0256019 (Oxypertine)

Structure for HMDB0256019 (Oxypertine)

3D Structure for HMDB0256019 (Oxypertine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra