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Showing metabocard for Obelin (HMDB0255880)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:48:28 UTC
Update Date2021-09-26 23:11:05 UTC
HMDB IDHMDB0255880
Secondary Accession NumbersNone
Metabolite Identification
Common NameObelin
DescriptionObelin belongs to the class of organic compounds known as benzoquinolines. These are organic compounds containing a benzene fused to a quinoline ring system. Based on a literature review a significant number of articles have been published on Obelin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Obelin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Obelin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255880 (Obelin)

  Mrv1652309112117482D          

 34 38  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   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
    4.2868    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
    2.8579    0.0000    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 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  32   1  34  -1
M  END
Download

3D MOL for HMDB0255880 (Obelin)

HMDB0255880
     RDKit          3D
Obelin
 66 70  0  0  0  0  0  0  0  0999 V2000
   -4.3329    4.4786   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 66  1  0
M  CHG  2  23   1  25  -1
M  END
Download

3D SDF for HMDB0255880 (Obelin)

  Mrv1652309112117482D          

 34 38  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   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
    4.2868    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
    2.8579    0.0000    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 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  CHG  2  32   1  34  -1
M  END
> <DATABASE_ID>
HMDB0255880

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1CC1CC(CN(C)C1C2)C(=O)N1CCN(CC1)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)34-2)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3

> <INCHI_KEY>
INULNSAIIZKOQE-UHFFFAOYSA-N

> <FORMULA>
C26H32N4O4

> <MOLECULAR_WEIGHT>
464.566

> <EXACT_MASS>
464.242355526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.490206409405666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{6-methoxy-1-methyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinoline-3-carbonyl}-4-(4-nitrophenyl)piperazine

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.6231508403333326

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.338482640427506

> <JCHEM_POLAR_SURFACE_AREA>
79.16

> <JCHEM_REFRACTIVITY>
131.31130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{6-methoxy-1-methyl-2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinoline-3-carbonyl}-4-(4-nitrophenyl)piperazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255880 (Obelin)

HMDB0255880
     RDKit          3D
Obelin
 66 70  0  0  0  0  0  0  0  0999 V2000
   -4.3329    4.4786   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    3.1986   -1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704    2.2414   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199    2.5256   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1242    1.5907   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6670    0.3420    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.0256   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    0.9823   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    0.6466   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.2291    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.9517   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -1.6803    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -2.2721    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -3.5483    0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -1.5569    0.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -0.1304    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    0.4772    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141   -0.1914   -0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    0.4549   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    1.5846    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9913    2.2246    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    1.7833   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.4378   -0.7094 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.0625    2.0489   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    3.5375    0.0613 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.6672    0.6862   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    0.0352   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -1.4597   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.2785    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -2.6787    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -2.5440    1.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824   -3.5057    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549   -1.2143    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -1.3096    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002    4.5052   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    5.1715   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    4.8404   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066    3.5049   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1940    1.8358   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389   -0.4279    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    0.1489   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    1.5773   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    0.4403    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -1.6148   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.1429   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -0.9255    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    0.2305    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    0.2344   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.2746    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    1.5465    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606    1.9654    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    3.1093    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922    0.3212   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -0.8325   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -2.0044   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -1.3050   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -3.2790   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -2.4058    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -3.6909    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -2.7174    2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886   -3.6625    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -4.4916    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -3.3345   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.8746    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.9158   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796   -1.8318    1.0074 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 12 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  8  3  1  0
 33 10  1  0
 34  7  1  0
 29 15  1  0
 27 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 21 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
M  CHG  2  23   1  25  -1
M  END
Download

PDB for HMDB0255880 (Obelin)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+1
HETATM   33  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9                                                       
CONECT   16   12   17                                                       
CONECT   17   16                                                            
CONECT   18    4   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END
Download

3D PDB for HMDB0255880 (Obelin)

COMPND    HMDB0255880
HETATM    1  C1  UNL     1      -4.333   4.479  -1.782  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.953   3.199  -1.393  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.870   2.241  -0.917  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.220   2.526  -0.807  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.124   1.591  -0.340  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.667   0.342   0.026  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.333   0.026  -0.070  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.456   0.982  -0.540  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.045   0.647  -0.641  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.516  -0.229   0.447  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.298  -0.952  -0.152  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.638  -1.680   0.962  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.675  -2.272   0.646  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.717  -3.548   0.677  1.00  0.00           O  
HETATM   15  N1  UNL     1       1.852  -1.557   0.321  1.00  0.00           N  
HETATM   16  C13 UNL     1       1.827  -0.130   0.281  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.187   0.477   0.595  1.00  0.00           C  
HETATM   18  N2  UNL     1       4.214  -0.191  -0.196  1.00  0.00           N  
HETATM   19  C15 UNL     1       5.462   0.455  -0.326  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.781   1.585   0.437  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.991   2.225   0.310  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.946   1.783  -0.574  1.00  0.00           C  
HETATM   23  N3  UNL     1       9.193   2.438  -0.709  1.00  0.00           N1+
HETATM   24  O3  UNL     1      10.062   2.049  -1.503  1.00  0.00           O  
HETATM   25  O4  UNL     1       9.450   3.537   0.061  1.00  0.00           O1-
HETATM   26  C19 UNL     1       7.667   0.686  -1.332  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.438   0.035  -1.204  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.981  -1.460  -0.821  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.061  -2.278   0.046  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.603  -2.679   1.530  1.00  0.00           C  
HETATM   31  N4  UNL     1      -2.945  -2.544   1.146  1.00  0.00           N  
HETATM   32  C24 UNL     1      -3.482  -3.506   0.256  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.455  -1.214   1.015  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.789  -1.310   0.311  1.00  0.00           C  
HETATM   35  H1  UNL     1      -5.300   4.505  -2.293  1.00  0.00           H  
HETATM   36  H2  UNL     1      -4.251   5.171  -0.923  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.569   4.840  -2.524  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.607   3.505  -1.090  1.00  0.00           H  
HETATM   39  H5  UNL     1      -8.194   1.836  -0.260  1.00  0.00           H  
HETATM   40  H6  UNL     1      -7.339  -0.428   0.399  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.872   0.149  -1.632  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.445   1.577  -0.668  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.074   0.440   1.238  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.629  -1.615  -0.976  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.713  -0.143  -0.621  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.442  -0.926   1.770  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.044   0.231   0.969  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.613   0.234  -0.769  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.388   0.275   1.661  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.217   1.546   0.413  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.061   1.965   1.147  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.255   3.109   0.901  1.00  0.00           H  
HETATM   53  H19 UNL     1       8.392   0.321  -2.028  1.00  0.00           H  
HETATM   54  H20 UNL     1       6.289  -0.833  -1.848  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.965  -2.004  -0.936  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.542  -1.305  -1.820  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.866  -3.279  -0.396  1.00  0.00           H  
HETATM   58  H24 UNL     1       3.580  -2.406   1.043  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.239  -3.691   1.181  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.482  -2.717   2.635  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.589  -3.662   0.424  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.025  -4.492   0.498  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.293  -3.334  -0.816  1.00  0.00           H  
HETATM   64  H30 UNL     1      -3.706  -0.875   2.065  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.744  -1.916  -0.621  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.480  -1.832   1.007  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   40
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   41   42
CONECT   10   11   33   43
CONECT   11   12   44   45
CONECT   12   13   30   46
CONECT   13   14   14   15
CONECT   15   16   29
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   28
CONECT   19   20   20   27
CONECT   20   21   51
CONECT   21   22   22   52
CONECT   22   23   26
CONECT   23   24   24   25
CONECT   26   27   27   53
CONECT   27   54
CONECT   28   29   55   56
CONECT   29   57   58
CONECT   30   31   59   60
CONECT   31   32   33
CONECT   32   61   62   63
CONECT   33   34   64
CONECT   34   65   66
END
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SMILES for HMDB0255880 (Obelin)

COC1=CC=CC2=C1CC1CC(CN(C)C1C2)C(=O)N1CCN(CC1)C1=CC=C(C=C1)[N+]([O-])=O
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INCHI for HMDB0255880 (Obelin)

InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)34-2)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC26H32N4O4
Average Molecular Weight464.566
Monoisotopic Molecular Weight464.242355526
IUPAC Name1-{6-methoxy-1-methyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinoline-3-carbonyl}-4-(4-nitrophenyl)piperazine
Traditional Name1-{6-methoxy-1-methyl-2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinoline-3-carbonyl}-4-(4-nitrophenyl)piperazine
CAS Registry NumberNot Available
SMILES
COC1=CC=CC2=C1CC1CC(CN(C)C1C2)C(=O)N1CCN(CC1)C1=CC=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)34-2)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3
InChI KeyINULNSAIIZKOQE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoquinolines. These are organic compounds containing a benzene fused to a quinoline ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentBenzoquinolines
Alternative Parents
Substituents
  • Benzoquinoline
  • Quinoline-3-carboxamide
  • Phenylpiperazine
  • N-arylpiperazine
  • Tetralin
  • Nitrobenzene
  • 3-piperidinecarboxamide
  • Piperidinecarboxamide
  • Nitroaromatic compound
  • Anisole
  • Phenol ether
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Piperazine
  • Monocyclic benzene moiety
  • Piperidine
  • 1,4-diazinane
  • Tertiary carboxylic acid amide
  • Tertiary amine
  • Tertiary aliphatic amine
  • C-nitro compound
  • Carboxamide group
  • Organic nitro compound
  • Amino acid or derivatives
  • Azacycle
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Ether
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic oxygen compound
  • Amine
  • Organic salt
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic cation
  • 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 - Obelin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pc0-1592000000-6dbc29ce5b093bff91ab2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Obelin 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44216429
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 ]