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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:50:20 UTC

Update Date

2021-09-26 23:04:33 UTC

HMDB ID

HMDB0252136

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one

Description

Evocarpine belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review a significant number of articles have been published on Evocarpine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-1-methyl-2-(tridec-8-en-1-yl)quinolin-4(1h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one 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

HMDB0252136
     RDKit          3D
(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.6670    0.0503    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.2857    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -0.1995    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -1.1786    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -1.2989   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -0.7631   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.2686   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.4823   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    1.2571   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    0.7745   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    1.5286   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    1.6552   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    0.3608    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.2157    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.0969   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -1.6760   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -2.4736   -2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -1.3553   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5478   -1.9110   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382   -1.5925    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4657   -0.7091    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -0.1632    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248   -0.4758    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    0.0743    0.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.9766    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5573    0.5106    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488   -0.9007    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189    0.7297    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    0.4235    2.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -1.3261    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -0.4658    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    0.8578    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -1.0698   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -2.2255    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -2.1054   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.1515   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.6599    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -0.0930    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    2.3077   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.7286   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    0.4731   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.1506   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    0.4645   -3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.2563   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    2.6013   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.2248   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    2.4422    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    2.0565    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.3641    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.4976    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -1.3928   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266   -2.5939   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6144   -2.0110   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3589   -0.4769    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575    0.5191    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    0.4395    3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    1.7921    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    1.5205    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 14  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
M  END


  Mrv1533004171519012D          

 25 26  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252136

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3

> <INCHI_KEY>
HWFYWIVOYBPLQU-UHFFFAOYSA-N

> <FORMULA>
C23H33NO

> <MOLECULAR_WEIGHT>
339.523

> <EXACT_MASS>
339.256214687

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.29047569819565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2-(tridec-8-en-1-yl)-1,4-dihydroquinolin-4-one

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.038791113666667

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.924084813594984

> <JCHEM_PKA_STRONGEST_BASIC>
2.8990791636747337

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
111.32419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2-(tridec-8-en-1-yl)quinolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252136
     RDKit          3D
(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.6670    0.0503    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.2857    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -0.1995    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -1.1786    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -1.2989   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -0.7631   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.2686   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.4823   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    1.2571   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    0.7745   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    1.5286   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    1.6552   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    0.3608    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.2157    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.0969   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -1.6760   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -2.4736   -2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -1.3553   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5478   -1.9110   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382   -1.5925    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4657   -0.7091    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -0.1632    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248   -0.4758    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    0.0743    0.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.9766    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5573    0.5106    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488   -0.9007    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189    0.7297    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    0.4235    2.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -1.3261    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -0.4658    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    0.8578    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -1.0698   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -2.2255    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -2.1054   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.1515   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.6599    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -0.0930    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    2.3077   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.7286   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    0.4731   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.1506   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    0.4645   -3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.2563   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    2.6013   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.2248   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    2.4422    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    2.0565    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.3641    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.4976    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -1.3928   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266   -2.5939   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6144   -2.0110   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3589   -0.4769    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575    0.5191    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    0.4395    3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    1.7921    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    1.5205    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 14  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      26.674  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      22.673  -5.390   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   14   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0252136
HETATM    1  C1  UNL     1       7.667   0.050   1.011  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.566  -0.286   1.973  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.242  -0.199   1.125  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.339  -1.179   0.022  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.232  -1.299  -0.898  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.086  -0.763  -1.051  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.403   0.269  -0.280  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.090   1.482  -1.153  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.253   1.257  -2.322  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.128   0.774  -2.292  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.198   1.529  -1.632  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.235   1.655  -0.168  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.500   0.361   0.565  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.819  -0.216   0.277  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.980  -1.097  -0.771  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.192  -1.676  -1.095  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.335  -2.474  -2.044  1.00  0.00           O  
HETATM   18  C17 UNL     1      -5.293  -1.355  -0.331  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.548  -1.911  -0.611  1.00  0.00           C  
HETATM   20  C19 UNL     1      -7.638  -1.593   0.147  1.00  0.00           C  
HETATM   21  C20 UNL     1      -7.466  -0.709   1.194  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.231  -0.163   1.469  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.125  -0.476   0.712  1.00  0.00           C  
HETATM   24  N1  UNL     1      -3.902   0.074   0.997  1.00  0.00           N  
HETATM   25  C23 UNL     1      -3.816   0.977   2.103  1.00  0.00           C  
HETATM   26  H1  UNL     1       8.557   0.511   1.523  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.049  -0.901   0.577  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.319   0.730   0.185  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.445   0.423   2.793  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.674  -1.326   2.316  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.453  -0.466   1.849  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.215   0.858   0.800  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.337  -1.070  -0.529  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.484  -2.226   0.481  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.451  -2.105  -1.721  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.482  -1.151  -1.939  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.031   0.660   0.524  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.477  -0.093   0.217  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.825   2.308  -0.463  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.144   1.729  -1.581  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.826   0.473  -2.962  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.355   2.151  -3.062  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.496   0.464  -3.328  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.105  -0.256  -1.775  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.126   2.601  -2.039  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.217   1.225  -2.056  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.003   2.442   0.132  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.296   2.056   0.227  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.721  -0.364   0.168  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.242   0.498   1.619  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.144  -1.393  -1.412  1.00  0.00           H  
HETATM   52  H27 UNL     1      -6.627  -2.594  -1.439  1.00  0.00           H  
HETATM   53  H28 UNL     1      -8.614  -2.011  -0.053  1.00  0.00           H  
HETATM   54  H29 UNL     1      -8.359  -0.477   1.780  1.00  0.00           H  
HETATM   55  H30 UNL     1      -6.157   0.519   2.298  1.00  0.00           H  
HETATM   56  H31 UNL     1      -4.030   0.439   3.058  1.00  0.00           H  
HETATM   57  H32 UNL     1      -4.597   1.792   2.028  1.00  0.00           H  
HETATM   58  H33 UNL     1      -2.863   1.521   2.128  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    6   35
CONECT    6    7   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   15   24
CONECT   15   16   51
CONECT   16   17   17   18
CONECT   18   19   19   23
CONECT   19   20   52
CONECT   20   21   21   53
CONECT   21   22   54
CONECT   22   23   23   55
CONECT   23   24
CONECT   24   25
CONECT   25   56   57   58
END

HMDB0252136
     RDKit          3D
(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.6670    0.0503    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.2857    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -0.1995    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -1.1786    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -1.2989   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -0.7631   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.2686   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.4823   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    1.2571   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    0.7745   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    1.5286   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    1.6552   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    0.3608    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.2157    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.0969   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -1.6760   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -2.4736   -2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -1.3553   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5478   -1.9110   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382   -1.5925    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4657   -0.7091    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -0.1632    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248   -0.4758    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    0.0743    0.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.9766    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5573    0.5106    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488   -0.9007    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189    0.7297    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    0.4235    2.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -1.3261    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -0.4658    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    0.8578    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -1.0698   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -2.2255    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -2.1054   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.1515   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.6599    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -0.0930    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    2.3077   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.7286   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    0.4731   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.1506   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    0.4645   -3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.2563   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    2.6013   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.2248   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    2.4422    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    2.0565    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.3641    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.4976    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -1.3928   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266   -2.5939   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6144   -2.0110   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3589   -0.4769    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575    0.5191    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    0.4395    3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    1.7921    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    1.5205    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 14  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 15 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₃NO

Average Molecular Weight

339.523

Monoisotopic Molecular Weight

339.256214687

IUPAC Name

1-methyl-2-(tridec-8-en-1-yl)-1,4-dihydroquinolin-4-one

Traditional Name

1-methyl-2-(tridec-8-en-1-yl)quinolin-4-one

CAS Registry Number

Not Available

SMILES

CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C

InChI Identifier

InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3

InChI Key

HWFYWIVOYBPLQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.02	ALOGPS
logP	7.04	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	16.92	ChemAxon
pKa (Strongest Basic)	2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	111.32 m³·mol⁻¹	ChemAxon
Polarizability	43.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.242	30932474
DeepCCS	[M-H]-	182.598	30932474
DeepCCS	[M-2H]-	216.7	30932474
DeepCCS	[M+Na]+	192.989	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	194.8	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	193.7	32859911
AllCCS	[M+HCOO]-	195.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	18.0177 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.26 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2946.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	396.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	218.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	226.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	563.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	750.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	606.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1713.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	639.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1637.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	625.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	437.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	329.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	151.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one	CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	3831.7	Standard polar	33892256
(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one	CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	2721.1	Standard non polar	33892256
(Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one	CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	2979.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-6971000000-1290706883c5ccdacd0a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one 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 - (Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one 10V, Positive-QTOF	splash10-0006-0009000000-5097e2100144f3e02e6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one 20V, Positive-QTOF	splash10-006x-0966000000-a4e1be17fe3388977e3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one 40V, Positive-QTOF	splash10-0bt9-1910000000-456295b8741944890cc2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one 10V, Negative-QTOF	splash10-000i-0009000000-83baf7c73b2e20dce8c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one 20V, Negative-QTOF	splash10-000i-0109000000-840f37ed12f1845b1ce0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one 40V, Negative-QTOF	splash10-0abi-0952000000-c6987e6731c865035d4f	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

C00026418

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

599665

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 (Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one (HMDB0252136)

MOL for HMDB0252136 ((Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one)

3D MOL for HMDB0252136 ((Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one)

3D SDF for HMDB0252136 ((Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one)

3D-SDF for HMDB0252136 ((Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one)

PDB for HMDB0252136 ((Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one)

3D PDB for HMDB0252136 ((Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one)

SMILES for HMDB0252136 ((Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one)

INCHI for HMDB0252136 ((Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one)

Structure for HMDB0252136 ((Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one)

3D Structure for HMDB0252136 ((Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra