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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:19:26 UTC

Update Date

2021-09-26 23:10:32 UTC

HMDB ID

HMDB0255582

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nicomol

Description

{2-hydroxy-1,3,3-tris[(pyridine-3-carbonyloxy)methyl]cyclohexyl}methyl pyridine-3-carboxylate, also known as cholexamin, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. {2-hydroxy-1,3,3-tris[(pyridine-3-carbonyloxy)methyl]cyclohexyl}methyl pyridine-3-carboxylate is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Nicomol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nicomol 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


  Mrv1572004221606152D          

 47 51  0  0  0  0            999 V2000
    2.7536   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084   -2.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208   -2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272    1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127    1.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3693    0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1168   -3.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -2.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417    1.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6175   -1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    0.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    1.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    0.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -0.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    1.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 24  6  1  0  0  0  0
 24 16  2  0  0  0  0
 25  7  1  0  0  0  0
 25 17  2  0  0  0  0
 26  8  1  0  0  0  0
 26 18  2  0  0  0  0
 27  9  1  0  0  0  0
 27 19  2  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 33 10  1  0  0  0  0
 33 20  1  0  0  0  0
 33 21  1  0  0  0  0
 33 32  1  0  0  0  0
 34 11  1  0  0  0  0
 34 22  1  0  0  0  0
 34 23  1  0  0  0  0
 34 32  1  0  0  0  0
 35 12  2  0  0  0  0
 35 16  1  0  0  0  0
 36 13  2  0  0  0  0
 36 17  1  0  0  0  0
 37 14  2  0  0  0  0
 37 18  1  0  0  0  0
 38 15  2  0  0  0  0
 38 19  1  0  0  0  0
 39 28  2  0  0  0  0
 40 29  2  0  0  0  0
 41 30  2  0  0  0  0
 42 31  2  0  0  0  0
 43 32  1  0  0  0  0
 44 20  1  0  0  0  0
 44 28  1  0  0  0  0
 45 21  1  0  0  0  0
 45 29  1  0  0  0  0
 46 22  1  0  0  0  0
 46 30  1  0  0  0  0
 47 23  1  0  0  0  0
 47 31  1  0  0  0  0
M  END

HMDB0255582
     RDKit          3D
Nicomol
 79 83  0  0  0  0  0  0  0  0999 V2000
    2.8015   -3.2950   -1.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -2.4546   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.1850   -0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -0.4399   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -0.6650   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.4448    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.8525    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    1.4075    2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.7130    3.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    2.7901    2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    3.3522    3.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    4.6439    3.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    5.4156    2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    4.8495    1.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    3.5804    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -2.0613   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -2.1752    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.4470   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -0.0125   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    0.2727   -2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    0.0366   -3.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    0.5912   -3.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    1.6271   -3.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -0.0001   -4.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    0.6109   -4.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    0.0688   -5.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674   -1.0776   -6.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022   -1.6809   -6.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -1.1368   -5.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151    0.9328   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.9305    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    0.0450    1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -1.0374    1.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7619    1.5738    3.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    1.9087    5.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    1.0239    5.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -0.1340    5.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -0.4858    4.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.3780   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.4595   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1955   -2.4118    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299   -3.7398    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1370   -1.2018    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.5467    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3863    5.1457    4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    6.4317    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3885   -2.3889   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0952   -1.7774    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4631   -0.2495   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    1.5003   -4.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188    0.5138   -6.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8497   -1.4928   -7.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.6098   -5.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    0.5874   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    1.9443   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    2.3125    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    2.8513    5.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    1.1999    6.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -1.4289    3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    0.8272    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    1.2769   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.9631    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -1.7142    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179   -4.1145    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -4.9187   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 19 40  1  0
 40 41  1  0
  2 42  1  0
 42 43  2  0
 43 44  1  0
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 45 46  1  0
 46 47  2  0
 40  5  1  0
 47 42  1  0
 15 10  1  0
 29 24  1  0
 39 34  1  0
  4 48  1  0
  4 49  1  0
  6 50  1  0
  6 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
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 25 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
 43 76  1  0
 44 77  1  0
 45 78  1  0
 47 79  1  0
M  END


  Mrv1572004221606152D          

 47 51  0  0  0  0            999 V2000
    2.7536   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084   -2.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208   -2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5055   -1.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -3.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -2.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
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 46 22  1  0  0  0  0
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 47 23  1  0  0  0  0
 47 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255582

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)C2=CN=CC=C2)(COC(=O)C2=CN=CC=C2)CCCC1(COC(=O)C1=CN=CC=C1)COC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2

> <INCHI_KEY>
VRAHPESAMYMDQI-UHFFFAOYSA-N

> <FORMULA>
C34H32N4O9

> <MOLECULAR_WEIGHT>
640.649

> <EXACT_MASS>
640.216928626

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
65.01644085781652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-hydroxy-1,3,3-tris[(pyridine-3-carbonyloxy)methyl]cyclohexyl}methyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.754065875666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.022229508527221

> <JCHEM_PKA_STRONGEST_BASIC>
3.844842017564224

> <JCHEM_POLAR_SURFACE_AREA>
176.98999999999992

> <JCHEM_REFRACTIVITY>
164.77409999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicomol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255582
     RDKit          3D
Nicomol
 79 83  0  0  0  0  0  0  0  0999 V2000
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 47 79  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       5.140  -0.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.583  -7.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.856  -5.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.757   5.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.960  -1.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.623   0.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.583  -5.663   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.866  -4.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.424   4.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.443  -1.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.949  -0.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.667  -1.610   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.751  -7.973   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.372  -5.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.091   4.489   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.160  -2.523   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.085  -5.663   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.909  -2.633   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.757   2.179   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.926   0.906   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.583  -1.043   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.939   0.906   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.423   2.179   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.634  -1.076   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.751  -4.893   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.392  -2.900   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.424   2.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.117  -0.808   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.751  -3.353   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.403  -1.721   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.090   2.179   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.906   0.906   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.916  -0.273   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.423   0.639   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.677  -2.790   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       2.085  -7.203   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -9.899  -3.813   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0     -11.091   2.949   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       0.127  -1.988   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.085  -2.583   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.886  -1.988   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.090   0.639   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.379   2.353   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.590   0.639   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.583  -2.583   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.929  -0.273   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.756   2.949   0.000  0.00  0.00           O+0
CONECT    1    6   12                                                       
CONECT    2    7   13                                                       
CONECT    3    8   14                                                       
CONECT    4    9   15                                                       
CONECT    5   10   11                                                       
CONECT    6    1   24                                                       
CONECT    7    2   25                                                       
CONECT    8    3   26                                                       
CONECT    9    4   27                                                       
CONECT   10    5   33                                                       
CONECT   11    5   34                                                       
CONECT   12    1   35                                                       
CONECT   13    2   36                                                       
CONECT   14    3   37                                                       
CONECT   15    4   38                                                       
CONECT   16   24   35                                                       
CONECT   17   25   36                                                       
CONECT   18   26   37                                                       
CONECT   19   27   38                                                       
CONECT   20   33   44                                                       
CONECT   21   33   45                                                       
CONECT   22   34   46                                                       
CONECT   23   34   47                                                       
CONECT   24    6   16   28                                                  
CONECT   25    7   17   29                                                  
CONECT   26    8   18   30                                                  
CONECT   27    9   19   31                                                  
CONECT   28   24   39   44                                                  
CONECT   29   25   40   45                                                  
CONECT   30   26   41   46                                                  
CONECT   31   27   42   47                                                  
CONECT   32   33   34   43                                                  
CONECT   33   10   20   21   32                                             
CONECT   34   11   22   23   32                                             
CONECT   35   12   16                                                       
CONECT   36   13   17                                                       
CONECT   37   14   18                                                       
CONECT   38   15   19                                                       
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42   31                                                            
CONECT   43   32                                                            
CONECT   44   20   28                                                       
CONECT   45   21   29                                                       
CONECT   46   22   30                                                       
CONECT   47   23   31                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0255582
HETATM    1  O1  UNL     1       2.801  -3.295  -1.360  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.627  -2.455  -0.924  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.217  -1.185  -0.798  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.109  -0.440  -0.992  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.881  -0.665  -0.144  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.405  -0.445   1.320  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.905   0.853   1.437  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.444   1.408   2.557  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.510   0.713   3.596  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.939   2.790   2.554  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.488   3.352   3.700  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.948   4.644   3.688  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.872   5.416   2.523  1.00  0.00           C  
HETATM   14  N1  UNL     1       3.338   4.849   1.434  1.00  0.00           N  
HETATM   15  C10 UNL     1       2.882   3.580   1.432  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.429  -2.061  -0.202  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.040  -2.175   0.267  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.795  -1.447  -0.803  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.493  -0.012  -0.977  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.368   0.273  -2.457  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.403   0.037  -3.302  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.586   0.591  -3.592  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.944   1.627  -3.006  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.500  -0.000  -4.605  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.699   0.611  -4.859  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.571   0.069  -5.809  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.167  -1.078  -6.454  1.00  0.00           C  
HETATM   28  N2  UNL     1      -5.002  -1.681  -6.215  1.00  0.00           N  
HETATM   29  C21 UNL     1      -4.184  -1.137  -5.295  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.515   0.933  -0.388  1.00  0.00           C  
HETATM   31  O7  UNL     1      -2.712   0.930   0.968  1.00  0.00           O  
HETATM   32  C23 UNL     1      -3.252   0.045   1.828  1.00  0.00           C  
HETATM   33  O8  UNL     1      -3.727  -1.037   1.469  1.00  0.00           O  
HETATM   34  C24 UNL     1      -3.276   0.387   3.262  1.00  0.00           C  
HETATM   35  C25 UNL     1      -2.762   1.574   3.704  1.00  0.00           C  
HETATM   36  C26 UNL     1      -2.777   1.909   5.041  1.00  0.00           C  
HETATM   37  C27 UNL     1      -3.322   1.024   5.937  1.00  0.00           C  
HETATM   38  N3  UNL     1      -3.818  -0.134   5.468  1.00  0.00           N  
HETATM   39  C28 UNL     1      -3.818  -0.486   4.177  1.00  0.00           C  
HETATM   40  C29 UNL     1      -0.117   0.378  -0.422  1.00  0.00           C  
HETATM   41  O9  UNL     1       0.396   1.459  -1.115  1.00  0.00           O  
HETATM   42  C30 UNL     1       4.988  -2.915  -0.579  1.00  0.00           C  
HETATM   43  C31 UNL     1       5.894  -2.001  -0.102  1.00  0.00           C  
HETATM   44  C32 UNL     1       7.196  -2.412   0.233  1.00  0.00           C  
HETATM   45  C33 UNL     1       7.530  -3.740   0.071  1.00  0.00           C  
HETATM   46  N4  UNL     1       6.632  -4.626  -0.397  1.00  0.00           N  
HETATM   47  C34 UNL     1       5.366  -4.219  -0.722  1.00  0.00           C  
HETATM   48  H1  UNL     1       1.771  -0.451  -2.098  1.00  0.00           H  
HETATM   49  H2  UNL     1       2.436   0.651  -0.907  1.00  0.00           H  
HETATM   50  H3  UNL     1       2.137  -1.202   1.585  1.00  0.00           H  
HETATM   51  H4  UNL     1       0.532  -0.547   1.995  1.00  0.00           H  
HETATM   52  H5  UNL     1       3.555   2.778   4.600  1.00  0.00           H  
HETATM   53  H6  UNL     1       4.386   5.146   4.540  1.00  0.00           H  
HETATM   54  H7  UNL     1       4.233   6.432   2.513  1.00  0.00           H  
HETATM   55  H8  UNL     1       2.472   3.210   0.516  1.00  0.00           H  
HETATM   56  H9  UNL     1       0.977  -2.709   0.488  1.00  0.00           H  
HETATM   57  H10 UNL     1       0.389  -2.389  -1.251  1.00  0.00           H  
HETATM   58  H11 UNL     1      -1.290  -3.242   0.215  1.00  0.00           H  
HETATM   59  H12 UNL     1      -1.095  -1.777   1.268  1.00  0.00           H  
HETATM   60  H13 UNL     1      -2.859  -1.649  -0.867  1.00  0.00           H  
HETATM   61  H14 UNL     1      -1.395  -1.953  -1.775  1.00  0.00           H  
HETATM   62  H15 UNL     1      -1.036   1.375  -2.551  1.00  0.00           H  
HETATM   63  H16 UNL     1      -0.463  -0.249  -2.881  1.00  0.00           H  
HETATM   64  H17 UNL     1      -5.990   1.500  -4.344  1.00  0.00           H  
HETATM   65  H18 UNL     1      -7.519   0.514  -6.039  1.00  0.00           H  
HETATM   66  H19 UNL     1      -6.850  -1.493  -7.191  1.00  0.00           H  
HETATM   67  H20 UNL     1      -3.227  -1.610  -5.082  1.00  0.00           H  
HETATM   68  H21 UNL     1      -3.556   0.587  -0.787  1.00  0.00           H  
HETATM   69  H22 UNL     1      -2.407   1.944  -0.829  1.00  0.00           H  
HETATM   70  H23 UNL     1      -2.316   2.313   3.030  1.00  0.00           H  
HETATM   71  H24 UNL     1      -2.370   2.851   5.401  1.00  0.00           H  
HETATM   72  H25 UNL     1      -3.377   1.200   6.999  1.00  0.00           H  
HETATM   73  H26 UNL     1      -4.226  -1.429   3.819  1.00  0.00           H  
HETATM   74  H27 UNL     1      -0.391   0.827   0.595  1.00  0.00           H  
HETATM   75  H28 UNL     1       0.840   1.277  -1.950  1.00  0.00           H  
HETATM   76  H29 UNL     1       5.610  -0.963   0.017  1.00  0.00           H  
HETATM   77  H30 UNL     1       7.929  -1.714   0.610  1.00  0.00           H  
HETATM   78  H31 UNL     1       8.518  -4.114   0.313  1.00  0.00           H  
HETATM   79  H32 UNL     1       4.631  -4.919  -1.100  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   42
CONECT    3    4
CONECT    4    5   48   49
CONECT    5    6   16   40
CONECT    6    7   50   51
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   52
CONECT   12   13   13   53
CONECT   13   14   54
CONECT   14   15   15
CONECT   15   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   30   40
CONECT   20   21   62   63
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   29
CONECT   25   26   64
CONECT   26   27   27   65
CONECT   27   28   66
CONECT   28   29   29
CONECT   29   67
CONECT   30   31   68   69
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   35   39
CONECT   35   36   70
CONECT   36   37   37   71
CONECT   37   38   72
CONECT   38   39   39
CONECT   39   73
CONECT   40   41   74
CONECT   41   75
CONECT   42   43   43   47
CONECT   43   44   76
CONECT   44   45   45   77
CONECT   45   46   78
CONECT   46   47   47
CONECT   47   79
END

HMDB0255582
     RDKit          3D
Nicomol
 79 83  0  0  0  0  0  0  0  0999 V2000
    2.8015   -3.2950   -1.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -2.4546   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.1850   -0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -0.4399   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -0.6650   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.4448    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.8525    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    1.4075    2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.7130    3.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    2.7901    2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    3.3522    3.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    4.6439    3.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    5.4156    2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    4.8495    1.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    3.5804    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -2.0613   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -2.1752    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.4470   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -0.0125   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    0.2727   -2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    0.0366   -3.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    0.5912   -3.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    1.6271   -3.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -0.0001   -4.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    0.6109   -4.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    0.0688   -5.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674   -1.0776   -6.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022   -1.6809   -6.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -1.1368   -5.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151    0.9328   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.9305    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    0.0450    1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -1.0374    1.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    0.3872    3.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.5738    3.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    1.9087    5.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    1.0239    5.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -0.1340    5.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -0.4858    4.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    0.3780   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.4595   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -2.9149   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -2.0005   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -2.4118    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299   -3.7398    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6319   -4.6257   -0.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655   -4.2194   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -0.4508   -2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    0.6508   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.2018    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.5467    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    2.7782    4.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    5.1457    4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    6.4317    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    3.2097    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -2.7092    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -2.3889   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -3.2417    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -1.7774    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -1.6494   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -1.9534   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    1.3747   -2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631   -0.2495   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896    1.5003   -4.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188    0.5138   -6.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8497   -1.4928   -7.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.6098   -5.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    0.5874   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    1.9443   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    2.3125    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    2.8513    5.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    1.1999    6.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -1.4289    3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    0.8272    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    1.2769   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.9631    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -1.7142    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179   -4.1145    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -4.9187   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  8 10  1  0
 10 11  2  0
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 12 13  2  0
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  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
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 19 30  1  0
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 37 38  1  0
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 19 40  1  0
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  2 42  1  0
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 40  5  1  0
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 15 10  1  0
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  4 48  1  0
  4 49  1  0
  6 50  1  0
  6 51  1  0
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 44 77  1  0
 45 78  1  0
 47 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholexamin	Kegg
{2-hydroxy-1,3,3-tris[(pyridine-3-carbonyloxy)methyl]cyclohexyl}methyl pyridine-3-carboxylic acid	Generator
[2-Hydroxy-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylic acid	Generator
2,2,6,6-Tetrakis(nicotinoyloxymethyl)cyclohexanol	MeSH
2-Hydroxy-1,1,3,3,-cyclohexatetramethanol-1,1,3,3 -tetranicotinate	MeSH
Nicomol	MeSH

Chemical Formula

C₃₄H₃₂N₄O₉

Average Molecular Weight

640.649

Monoisotopic Molecular Weight

640.216928626

IUPAC Name

{2-hydroxy-1,3,3-tris[(pyridine-3-carbonyloxy)methyl]cyclohexyl}methyl pyridine-3-carboxylate

Traditional Name

nicomol

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)C2=CN=CC=C2)(COC(=O)C2=CN=CC=C2)CCCC1(COC(=O)C1=CN=CC=C1)COC(=O)C1=CN=CC=C1

InChI Identifier

InChI=1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2

InChI Key

VRAHPESAMYMDQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Cyclohexanol
Pyridine
Cyclic alcohol
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.98	ALOGPS
logP	2.75	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	3.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	176.99 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	164.77 m³·mol⁻¹	ChemAxon
Polarizability	65.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	243.64	30932474
DeepCCS	[M-H]-	241.815	30932474
DeepCCS	[M-2H]-	275.057	30932474
DeepCCS	[M+Na]+	249.246	30932474
AllCCS	[M+H]+	240.0	32859911
AllCCS	[M+H-H2O]+	239.2	32859911
AllCCS	[M+NH4]+	240.8	32859911
AllCCS	[M+Na]+	241.0	32859911
AllCCS	[M-H]-	222.8	32859911
AllCCS	[M+Na-2H]-	224.9	32859911
AllCCS	[M+HCOO]-	227.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nicomol	OC1C(COC(=O)C2=CN=CC=C2)(COC(=O)C2=CN=CC=C2)CCCC1(COC(=O)C1=CN=CC=C1)COC(=O)C1=CN=CC=C1	6269.0	Standard polar	33892256
Nicomol	OC1C(COC(=O)C2=CN=CC=C2)(COC(=O)C2=CN=CC=C2)CCCC1(COC(=O)C1=CN=CC=C1)COC(=O)C1=CN=CC=C1	4694.4	Standard non polar	33892256
Nicomol	OC1C(COC(=O)C2=CN=CC=C2)(COC(=O)C2=CN=CC=C2)CCCC1(COC(=O)C1=CN=CC=C1)COC(=O)C1=CN=CC=C1	5235.3	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 - Nicomol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nicomol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Nicomol 10V, Positive-QTOF	splash10-00dl-0000029000-314837fe025b8691acdb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nicomol 20V, Positive-QTOF	splash10-01b9-0113089000-fc227ac71adc6a70db84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nicomol 40V, Positive-QTOF	splash10-000w-5419032000-92e1def7f4bd5ccd8bb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nicomol 10V, Negative-QTOF	splash10-000i-0000009000-2f5581b43ad026349cc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nicomol 20V, Negative-QTOF	splash10-00g0-5600019000-27a00eb917d469bbc127	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nicomol 40V, Negative-QTOF	splash10-004i-9200020000-12e8aff6187fd769452d	2016-08-03	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

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

34081

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 Nicomol (HMDB0255582)

MOL for HMDB0255582 (Nicomol)

3D MOL for HMDB0255582 (Nicomol)

3D SDF for HMDB0255582 (Nicomol)

3D-SDF for HMDB0255582 (Nicomol)

PDB for HMDB0255582 (Nicomol)

3D PDB for HMDB0255582 (Nicomol)

SMILES for HMDB0255582 (Nicomol)

INCHI for HMDB0255582 (Nicomol)

Structure for HMDB0255582 (Nicomol)

3D Structure for HMDB0255582 (Nicomol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra