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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:07:37 UTC

Update Date

2021-09-26 23:10:18 UTC

HMDB ID

HMDB0255480

Secondary Accession Numbers

None

Metabolite Identification

Common Name

12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid

Description

12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid, also known as 12-N-methyl-7-nitrobenzo-2-oxa-1,3-diazolamino stearate or 12-NBDS, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 12-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid 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


  Mrv1652309112117072D          

 34 35  0  0  0  0            999 V2000
    5.4138   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1263   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3638   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8388   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7638   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -4.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -3.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -4.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -5.5243    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2888   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -4.8099    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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  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 27 31  1  0  0  0  0
 26 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

HMDB0255480
     RDKit          3D
12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid
 74 75  0  0  0  0  0  0  0  0999 V2000
   -3.2668   -5.5876    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6041    1.0910    2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9575    1.2718    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5676   -0.4583   -2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -1.3546   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0819   -3.6015   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978   -3.9168    0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2992   -4.2078   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    2.1973    0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3819    2.3820   -3.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    2.1796   -2.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    2.6484   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2205    0.2098   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7743    0.4285   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -0.5910    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4338    4.2111    1.9135 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 17 18  1  0
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 18 20  1  0
  7 21  1  0
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 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 23  1  0
 34 30  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
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  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
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 13 59  1  0
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 15 63  1  0
 15 64  1  0
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 17 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 25 74  1  0
M  CHG  2  27   1  29  -1
M  END


  Mrv1652309112117072D          

 34 35  0  0  0  0            999 V2000
    5.4138   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4138   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2888   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -4.8099    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 27 31  1  0  0  0  0
 26 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>
HMDB0255480

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(CCCCCCCCCCC(O)=O)N(C)C1=CC=C(C2=NON=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N4O5/c1-3-4-5-12-15-20(16-13-10-8-6-7-9-11-14-17-23(30)31)28(2)21-18-19-22(29(32)33)25-24(21)26-34-27-25/h18-20H,3-17H2,1-2H3,(H,30,31)

> <INCHI_KEY>
SAAVELCIPHKGJE-UHFFFAOYSA-N

> <FORMULA>
C25H40N4O5

> <MOLECULAR_WEIGHT>
476.618

> <EXACT_MASS>
476.299870404

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.43670418254565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]octadecanoic acid

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
7.6488752003333325

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019735040872

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7836948178298013

> <JCHEM_POLAR_SURFACE_AREA>
122.6

> <JCHEM_REFRACTIVITY>
132.5777

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]octadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255480
     RDKit          3D
12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid
 74 75  0  0  0  0  0  0  0  0999 V2000
   -3.2668   -5.5876    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -4.0937   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -3.4161    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -1.9399    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -1.4178    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.0744    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    0.7896    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    0.5164    1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    1.0910    2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    0.5815    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    1.2718    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    0.8746    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    1.2024   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    0.8852   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -0.4583   -2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -1.3546   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -2.6288   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819   -3.6015   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978   -3.9168    0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2992   -4.2078   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    2.1973    0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    3.1812    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    2.7020    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    3.2768    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    3.7624    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288    3.7044   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9572    4.2041   -0.2127 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.3503    5.1132    0.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306    3.6867   -1.1272 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.9834    3.1369   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    2.9462   -2.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    2.3820   -3.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    2.1796   -2.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    2.6484   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -5.8364    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -6.1628   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -5.8640    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -3.7917   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -3.8782   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -3.8527    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -3.6758    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.6762   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -1.4070    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -1.7192    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -1.8122   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    0.2098   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    0.4991    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    0.4285   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -0.5910    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.9133    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    0.6549    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    2.1692    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.5299    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    0.7109    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    1.0749    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    2.3724    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.4931    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -0.1566    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    2.3358   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    0.8267   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    1.5625   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.3495   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413   -0.3379   -2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   -1.0661   -2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832   -0.9659   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -1.8196   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -3.0530   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847   -2.3518   -2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9849   -3.9653   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    2.8242   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    3.9433   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    3.8255    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    3.3233    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338    4.2111    1.9135 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 23  1  0
 34 30  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 25 74  1  0
M  CHG  2  27   1  29  -1
M  END

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      10.106  -0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.106  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -4.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.106  -6.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -7.645   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.106  -8.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.646  -8.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.416  -7.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956  -7.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.726  -6.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.266  -6.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.036  -4.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.576  -4.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.346  -3.644   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.886  -3.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.656  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.196  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      23.966  -0.976   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      23.966  -3.644   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       9.336 -10.312   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      10.106 -11.646   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.796 -10.312   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.026 -11.646   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.486 -11.646   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.716 -10.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.486  -8.978   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.010  -7.514   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       6.256  -6.609   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       7.502  -7.514   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       7.026  -8.978   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       3.176 -10.312   0.000  0.00  0.00           N+1
HETATM   33  O   UNK     0       2.406 -11.646   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.406  -8.978   0.000  0.00  0.00           O-1
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   21                                                  
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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    7   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   23   27                                                  
CONECT   32   26   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

COMPND    HMDB0255480
HETATM    1  C1  UNL     1      -3.267  -5.588   0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.211  -4.094  -0.256  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.005  -3.416   0.821  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.029  -1.940   0.603  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.582  -1.418   0.638  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.715   0.074   0.429  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.353   0.790   0.415  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.741   0.516   1.748  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.604   1.091   2.006  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.685   0.581   1.050  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.958   1.272   1.449  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.157   0.875   0.592  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.975   1.202  -0.855  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.084   0.885  -1.751  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.568  -0.458  -2.025  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.070  -1.355  -0.974  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.577  -2.629  -1.734  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.082  -3.601  -0.768  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.298  -3.917   0.208  1.00  0.00           O  
HETATM   20  O2  UNL     1       8.299  -4.208  -0.799  1.00  0.00           O  
HETATM   21  N1  UNL     1      -1.670   2.197   0.221  1.00  0.00           N  
HETATM   22  C19 UNL     1      -0.613   3.181   0.177  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.986   2.702   0.049  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.640   3.277   1.149  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.925   3.762   1.057  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.629   3.704  -0.129  1.00  0.00           C  
HETATM   27  N2  UNL     1      -6.957   4.204  -0.213  1.00  0.00           N1+
HETATM   28  O3  UNL     1      -7.350   5.113   0.538  1.00  0.00           O  
HETATM   29  O4  UNL     1      -7.831   3.687  -1.127  1.00  0.00           O1-
HETATM   30  C24 UNL     1      -4.983   3.137  -1.219  1.00  0.00           C  
HETATM   31  N3  UNL     1      -5.368   2.946  -2.483  1.00  0.00           N  
HETATM   32  O5  UNL     1      -4.382   2.382  -3.123  1.00  0.00           O  
HETATM   33  N4  UNL     1      -3.355   2.180  -2.364  1.00  0.00           N  
HETATM   34  C25 UNL     1      -3.694   2.648  -1.129  1.00  0.00           C  
HETATM   35  H1  UNL     1      -2.747  -5.836   0.969  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.877  -6.163  -0.820  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.343  -5.864   0.119  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.131  -3.792  -0.125  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.530  -3.878  -1.275  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.024  -3.853   0.915  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.506  -3.676   1.800  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.477  -1.676  -0.388  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.612  -1.407   1.386  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.205  -1.719   1.616  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.046  -1.812  -0.235  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.221   0.210  -0.526  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.338   0.499   1.269  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.774   0.428  -0.447  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.632  -0.591   1.842  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.428   0.913   2.525  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.930   0.655   3.009  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.664   2.169   2.160  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.757  -0.530   1.230  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.411   0.711   0.010  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.241   1.075   2.494  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.795   2.372   1.378  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.042   1.493   0.952  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.448  -0.157   0.785  1.00  0.00           H  
HETATM   59  H25 UNL     1       3.812   2.336  -0.875  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.980   0.827  -1.205  1.00  0.00           H  
HETATM   61  H27 UNL     1       5.979   1.563  -1.468  1.00  0.00           H  
HETATM   62  H28 UNL     1       4.840   1.349  -2.783  1.00  0.00           H  
HETATM   63  H29 UNL     1       6.441  -0.338  -2.766  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.849  -1.066  -2.672  1.00  0.00           H  
HETATM   65  H31 UNL     1       6.883  -0.966  -0.366  1.00  0.00           H  
HETATM   66  H32 UNL     1       5.302  -1.820  -0.305  1.00  0.00           H  
HETATM   67  H33 UNL     1       5.746  -3.053  -2.310  1.00  0.00           H  
HETATM   68  H34 UNL     1       7.385  -2.352  -2.427  1.00  0.00           H  
HETATM   69  H35 UNL     1       8.985  -3.965  -0.069  1.00  0.00           H  
HETATM   70  H36 UNL     1       0.365   2.824  -0.114  1.00  0.00           H  
HETATM   71  H37 UNL     1      -0.888   3.943  -0.631  1.00  0.00           H  
HETATM   72  H38 UNL     1      -0.631   3.825   1.102  1.00  0.00           H  
HETATM   73  H39 UNL     1      -3.081   3.323   2.083  1.00  0.00           H  
HETATM   74  H40 UNL     1      -5.434   4.211   1.914  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   21   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   19   20
CONECT   20   69
CONECT   21   22   23
CONECT   22   70   71   72
CONECT   23   24   24   34
CONECT   24   25   73
CONECT   25   26   26   74
CONECT   26   27   30
CONECT   27   28   28   29
CONECT   30   31   31   34
CONECT   31   32
CONECT   32   33
CONECT   33   34   34
END

HMDB0255480
     RDKit          3D
12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid
 74 75  0  0  0  0  0  0  0  0999 V2000
   -3.2668   -5.5876    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -4.0937   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -3.4161    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -1.9399    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -1.4178    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.0744    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    0.7896    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    0.5164    1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    1.0910    2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    0.5815    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    1.2718    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    0.8746    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    1.2024   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    0.8852   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676   -0.4583   -2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -1.3546   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -2.6288   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819   -3.6015   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978   -3.9168    0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2992   -4.2078   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    2.1973    0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    3.1812    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    2.7020    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    3.2768    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    3.7624    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288    3.7044   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9572    4.2041   -0.2127 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.3503    5.1132    0.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306    3.6867   -1.1272 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.9834    3.1369   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    2.9462   -2.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    2.3820   -3.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    2.1796   -2.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    2.6484   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -5.8364    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -6.1628   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -5.8640    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -3.7917   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -3.8782   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -3.8527    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -3.6758    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.6762   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -1.4070    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -1.7192    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -1.8122   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    0.2098   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    0.4991    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    0.4285   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -0.5910    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.9133    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    0.6549    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    2.1692    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.5299    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    0.7109    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    1.0749    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    2.3724    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.4931    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -0.1566    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    2.3358   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    0.8267   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    1.5625   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.3495   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413   -0.3379   -2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   -1.0661   -2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832   -0.9659   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -1.8196   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -3.0530   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847   -2.3518   -2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9849   -3.9653   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    2.8242   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    3.9433   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    3.8255    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    3.3233    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4338    4.2111    1.9135 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 23  1  0
 34 30  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 25 74  1  0
M  CHG  2  27   1  29  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoate	Generator
12-N-Methyl-7-nitrobenzo-2-oxa-1,3-diazolamino stearate	MeSH
12-NBDS	MeSH

Chemical Formula

C₂₅H₄₀N₄O₅

Average Molecular Weight

476.618

Monoisotopic Molecular Weight

476.299870404

IUPAC Name

12-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]octadecanoic acid

Traditional Name

12-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]octadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(CCCCCCCCCCC(O)=O)N(C)C1=CC=C(C2=NON=C12)[N+]([O-])=O

InChI Identifier

InChI=1S/C25H40N4O5/c1-3-4-5-12-15-20(16-13-10-8-6-7-9-11-14-17-23(30)31)28(2)21-18-19-22(29(32)33)25-24(21)26-34-27-25/h18-20H,3-17H2,1-2H3,(H,30,31)

InChI Key

SAAVELCIPHKGJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Benzoxadiazole
Nitro fatty acid
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Amino fatty acid
Heterocyclic fatty acid
Benzenoid
Heteroaromatic compound
Azole
Furazan
Oxadiazole
Amino acid
Organic nitro compound
C-nitro compound
Amino acid or derivatives
Tertiary amine
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Organic oxoazanium
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic salt
Amine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic zwitterion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	6.66	ALOGPS
logP	7.65	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	122.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	132.58 m³·mol⁻¹	ChemAxon
Polarizability	54.44 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-2H]-	242.184	30932474
DeepCCS	[M+Na]+	218.69	30932474
AllCCS	[M+H]+	220.5	32859911
AllCCS	[M+H-H2O]+	218.7	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.6	32859911
AllCCS	[M-H]-	217.5	32859911
AllCCS	[M+Na-2H]-	220.0	32859911
AllCCS	[M+HCOO]-	222.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid	CCCCCCC(CCCCCCCCCCC(O)=O)N(C)C1=CC=C(C2=NON=C12)[N+]([O-])=O	3983.2	Standard polar	33892256
12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid	CCCCCCC(CCCCCCCCCCC(O)=O)N(C)C1=CC=C(C2=NON=C12)[N+]([O-])=O	3621.6	Standard non polar	33892256
12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid	CCCCCCC(CCCCCCCCCCC(O)=O)N(C)C1=CC=C(C2=NON=C12)[N+]([O-])=O	3711.4	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 - 12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5945200000-576e4ecd118d4d70328f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2338785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3081114

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 12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid (HMDB0255480)

MOL for HMDB0255480 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

3D MOL for HMDB0255480 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

3D SDF for HMDB0255480 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

3D-SDF for HMDB0255480 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

PDB for HMDB0255480 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

3D PDB for HMDB0255480 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

SMILES for HMDB0255480 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

INCHI for HMDB0255480 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

Structure for HMDB0255480 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

3D Structure for HMDB0255480 (12-[Methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra