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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:58:50 UTC

Update Date

2021-09-26 23:06:45 UTC

HMDB ID

HMDB0253495

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Inositol nicotinate

Description

inositol hexanicotinate, also known as hexanicotinoyl inositol or inositol niacinic acid, belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. inositol hexanicotinate is a strong basic compound (based on its pKa). Patients with alcoholism typically experience increased intestinal permeability, leading to negative health outcomes.Hartnup disease is a hereditary nutritional disorder resulting in niacin deficiency. This compound has been identified in human blood as reported by (PMID: 31557052 ). Inositol nicotinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Inositol nicotinate 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


  Mrv0541 05271411552D          

 60 66  0  0  0  0            999 V2000
   -0.1693   -2.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    5.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -3.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    5.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -3.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    1.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511    0.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    5.1405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    4.3155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    1.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    2.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    0.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    1.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    2.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    1.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 19  2  0  0  0  0
 26  8  1  0  0  0  0
 26 20  2  0  0  0  0
 27  9  1  0  0  0  0
 27 21  2  0  0  0  0
 28 10  1  0  0  0  0
 28 22  2  0  0  0  0
 29 11  1  0  0  0  0
 29 23  2  0  0  0  0
 30 12  1  0  0  0  0
 30 24  2  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
 43 13  2  0  0  0  0
 43 19  1  0  0  0  0
 44 14  2  0  0  0  0
 44 20  1  0  0  0  0
 45 15  2  0  0  0  0
 45 21  1  0  0  0  0
 46 16  2  0  0  0  0
 46 22  1  0  0  0  0
 47 17  2  0  0  0  0
 47 23  1  0  0  0  0
 48 18  2  0  0  0  0
 48 24  1  0  0  0  0
 49 37  2  0  0  0  0
 50 38  2  0  0  0  0
 51 39  2  0  0  0  0
 52 40  2  0  0  0  0
 53 41  2  0  0  0  0
 54 42  2  0  0  0  0
 55 31  1  0  0  0  0
 55 37  1  0  0  0  0
 56 32  1  0  0  0  0
 56 38  1  0  0  0  0
 57 33  1  0  0  0  0
 57 39  1  0  0  0  0
 58 34  1  0  0  0  0
 58 40  1  0  0  0  0
 59 35  1  0  0  0  0
 59 41  1  0  0  0  0
 60 36  1  0  0  0  0
 60 42  1  0  0  0  0
M  END

HMDB0253495
     RDKit          3D
Inositol nicotinate
 90 96  0  0  0  0  0  0  0  0999 V2000
    0.0913   -2.9345    3.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.5232    2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -2.7819    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.4007    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.6303    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -0.9303   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467   -1.6231   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -1.9962   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -1.9440   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -1.5704   -3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -1.8880   -4.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.5780   -5.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -2.9396   -4.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -2.6330   -2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.8286    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    1.6100    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    2.2639    2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    2.1307    3.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    3.0422    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    3.1596    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    3.9054    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    4.5334    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    4.4185    2.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    3.6914    2.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    1.3401    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    2.7074    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    3.4876   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    2.9041   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    4.9244   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    5.6388   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    7.0171   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    7.6910   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    6.9741    0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    5.6272    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    0.5347    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    1.0581    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    1.5039    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    1.4170    2.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    2.0631    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    2.4881    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    3.0258    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8355    3.1372   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166    2.7173   -1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    2.1915   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -0.8809    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -1.7058    0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -2.3194   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -2.1095   -2.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -3.1961   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -3.7886   -2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -4.6262   -2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273   -4.8717   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -4.2971   -0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -3.4735   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -4.9644    2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -5.6656    3.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -7.0280    3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -7.6733    2.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -6.9589    1.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -5.6374    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -1.0381    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -0.9875    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.0371   -3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.6022   -5.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -2.8416   -6.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -2.9211   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.8663    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    2.6526   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946    4.0282   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060    5.1320    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    3.5881    3.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    1.0049   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    5.1168   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    7.6083   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    8.7778   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    5.0961    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.5345    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001    2.4006    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2837    3.3623    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7902    3.5589   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    1.8600   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -0.8254   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -3.5945   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026   -5.0547   -3.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731   -5.5275   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -3.0157    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -5.1619    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -7.6209    4.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -8.7477    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -5.0739    0.2059 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 25 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 35 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
  2 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 45  4  1  0
 54 49  1  0
 60 55  1  0
 14  9  1  0
 24 19  1  0
 34 29  1  0
 44 39  1  0
  4 61  1  0
  5 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 15 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 25 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 34 76  1  0
 35 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 44 81  1  0
 45 82  1  0
 50 83  1  0
 51 84  1  0
 52 85  1  0
 54 86  1  0
 56 87  1  0
 57 88  1  0
 58 89  1  0
 60 90  1  0
M  END


  Mrv0541 05271411552D          

 60 66  0  0  0  0            999 V2000
   -0.1693   -2.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    5.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -3.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    5.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -3.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    1.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511    0.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    5.1405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    4.3155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    1.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    2.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    3.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    0.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    1.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    2.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    1.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 19  2  0  0  0  0
 26  8  1  0  0  0  0
 26 20  2  0  0  0  0
 27  9  1  0  0  0  0
 27 21  2  0  0  0  0
 28 10  1  0  0  0  0
 28 22  2  0  0  0  0
 29 11  1  0  0  0  0
 29 23  2  0  0  0  0
 30 12  1  0  0  0  0
 30 24  2  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
 43 13  2  0  0  0  0
 43 19  1  0  0  0  0
 44 14  2  0  0  0  0
 44 20  1  0  0  0  0
 45 15  2  0  0  0  0
 45 21  1  0  0  0  0
 46 16  2  0  0  0  0
 46 22  1  0  0  0  0
 47 17  2  0  0  0  0
 47 23  1  0  0  0  0
 48 18  2  0  0  0  0
 48 24  1  0  0  0  0
 49 37  2  0  0  0  0
 50 38  2  0  0  0  0
 51 39  2  0  0  0  0
 52 40  2  0  0  0  0
 53 41  2  0  0  0  0
 54 42  2  0  0  0  0
 55 31  1  0  0  0  0
 55 37  1  0  0  0  0
 56 32  1  0  0  0  0
 56 38  1  0  0  0  0
 57 33  1  0  0  0  0
 57 39  1  0  0  0  0
 58 34  1  0  0  0  0
 58 40  1  0  0  0  0
 59 35  1  0  0  0  0
 59 41  1  0  0  0  0
 60 36  1  0  0  0  0
 60 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253495

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(OC1C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H

> <INCHI_KEY>
MFZCIDXOLLEMOO-UHFFFAOYSA-N

> <FORMULA>
C42H30N6O12

> <MOLECULAR_WEIGHT>
810.7206

> <EXACT_MASS>
810.192170454

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
78.97563127650494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.883754877999999

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.017191554377561

> <JCHEM_POLAR_SURFACE_AREA>
235.1399999999999

> <JCHEM_REFRACTIVITY>
201.76559999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanicotinoyl inositol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253495
     RDKit          3D
Inositol nicotinate
 90 96  0  0  0  0  0  0  0  0999 V2000
    0.0913   -2.9345    3.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.5232    2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -2.7819    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.4007    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.6303    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -0.9303   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467   -1.6231   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -1.9962   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -1.9440   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -1.5704   -3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -1.8880   -4.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.5780   -5.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -2.9396   -4.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -2.6330   -2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.8286    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    1.6100    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    2.2639    2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    2.1307    3.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    3.0422    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    3.1596    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    3.9054    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    4.5334    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    4.4185    2.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    3.6914    2.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    1.3401    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    2.7074    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    3.4876   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    2.9041   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    4.9244   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    5.6388   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    7.0171   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    7.6910   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    6.9741    0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    5.6272    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    0.5347    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    1.0581    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    1.5039    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    1.4170    2.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    2.0631    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    2.4881    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    3.0258    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8355    3.1372   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166    2.7173   -1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    2.1915   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -0.8809    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -1.7058    0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -2.3194   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -2.1095   -2.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -3.1961   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -3.7886   -2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -4.6262   -2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273   -4.8717   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -4.2971   -0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -3.4735   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -4.9644    2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -5.6656    3.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -7.0280    3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -7.6733    2.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -6.9589    1.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -5.6374    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -1.0381    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -0.9875    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.0371   -3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.6022   -5.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -2.8416   -6.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -2.9211   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.8663    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    2.6526   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946    4.0282   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060    5.1320    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    3.5881    3.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    1.0049   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    5.1168   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    7.6083   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    8.7778   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    5.0961    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.5345    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001    2.4006    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2837    3.3623    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7902    3.5589   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    1.8600   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -0.8254   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -3.5945   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026   -5.0547   -3.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731   -5.5275   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -3.0157    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -5.1619    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -7.6209    4.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -8.7477    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -5.0739    0.2059 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 25 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 35 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
  2 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 45  4  1  0
 54 49  1  0
 60 55  1  0
 14  9  1  0
 24 19  1  0
 34 29  1  0
 44 39  1  0
  4 61  1  0
  5 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 15 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 25 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 34 76  1  0
 35 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 44 81  1  0
 45 82  1  0
 50 83  1  0
 51 84  1  0
 52 85  1  0
 54 86  1  0
 56 87  1  0
 57 88  1  0
 58 89  1  0
 60 90  1  0
M  END

HEADER    PROTEIN                                 27-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-14         0                                  
HETATM    1  C   UNK     0      -0.316  -4.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.107  -5.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.562   5.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -1.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.107   9.596   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.775   5.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.942  -2.612   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.107  -4.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.228   4.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.441  -1.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.107   8.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.441   4.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.215  -4.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.440  -6.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.895   4.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.109  -1.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.773  10.366   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.775   7.286   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.494  -1.527   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.774  -4.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.562   2.666   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.775   1.126   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.439   8.056   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.108   7.286   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.037  -1.366   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.440  -3.494   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.228   3.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.441   0.356   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.773   7.286   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.108   5.746   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.773   1.126   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.107   0.356   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.773   2.666   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.440   1.126   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.107   3.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.440   2.666   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.664   0.041   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.440  -1.954   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.894   2.666   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.108   1.126   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.773   5.746   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.774   4.976   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       2.121  -2.934   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       5.774  -5.804   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -4.895   3.436   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      11.109   0.356   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       0.439   9.596   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       8.441   8.056   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      -2.195   0.202   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.774  -1.184   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.894   1.126   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.108   2.666   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.439   4.976   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.440   5.746   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.241   1.287   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.107  -1.184   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.439   3.436   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.774   0.356   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.107   4.976   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.774   3.436   0.000  0.00  0.00           O+0
CONECT    1    7   13                                                       
CONECT    2    8   14                                                       
CONECT    3    9   15                                                       
CONECT    4   10   16                                                       
CONECT    5   11   17                                                       
CONECT    6   12   18                                                       
CONECT    7    1   25                                                       
CONECT    8    2   26                                                       
CONECT    9    3   27                                                       
CONECT   10    4   28                                                       
CONECT   11    5   29                                                       
CONECT   12    6   30                                                       
CONECT   13    1   43                                                       
CONECT   14    2   44                                                       
CONECT   15    3   45                                                       
CONECT   16    4   46                                                       
CONECT   17    5   47                                                       
CONECT   18    6   48                                                       
CONECT   19   25   43                                                       
CONECT   20   26   44                                                       
CONECT   21   27   45                                                       
CONECT   22   28   46                                                       
CONECT   23   29   47                                                       
CONECT   24   30   48                                                       
CONECT   25    7   19   37                                                  
CONECT   26    8   20   38                                                  
CONECT   27    9   21   39                                                  
CONECT   28   10   22   40                                                  
CONECT   29   11   23   41                                                  
CONECT   30   12   24   42                                                  
CONECT   31   32   33   55                                                  
CONECT   32   31   34   56                                                  
CONECT   33   31   35   57                                                  
CONECT   34   32   36   58                                                  
CONECT   35   33   36   59                                                  
CONECT   36   34   35   60                                                  
CONECT   37   25   49   55                                                  
CONECT   38   26   50   56                                                  
CONECT   39   27   51   57                                                  
CONECT   40   28   52   58                                                  
CONECT   41   29   53   59                                                  
CONECT   42   30   54   60                                                  
CONECT   43   13   19                                                       
CONECT   44   14   20                                                       
CONECT   45   15   21                                                       
CONECT   46   16   22                                                       
CONECT   47   17   23                                                       
CONECT   48   18   24                                                       
CONECT   49   37                                                            
CONECT   50   38                                                            
CONECT   51   39                                                            
CONECT   52   40                                                            
CONECT   53   41                                                            
CONECT   54   42                                                            
CONECT   55   31   37                                                       
CONECT   56   32   38                                                       
CONECT   57   33   39                                                       
CONECT   58   34   40                                                       
CONECT   59   35   41                                                       
CONECT   60   36   42                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

COMPND    HMDB0253495
HETATM    1  O1  UNL     1       0.091  -2.934   3.322  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.399  -3.523   2.256  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.578  -2.782   1.084  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.402  -1.401   1.162  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.662  -0.630   0.753  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.905  -0.930  -0.583  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.047  -1.623  -0.957  1.00  0.00           C  
HETATM    8  O4  UNL     1       3.889  -1.996  -0.102  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.308  -1.944  -2.376  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.438  -1.570  -3.374  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.717  -1.888  -4.688  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.863  -2.578  -5.005  1.00  0.00           C  
HETATM   13  N1  UNL     1       4.706  -2.940  -4.030  1.00  0.00           N  
HETATM   14  C9  UNL     1       4.440  -2.633  -2.749  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.420   0.829   1.036  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.578   1.610   0.966  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.134   2.264   2.057  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.551   2.131   3.147  1.00  0.00           O  
HETATM   19  C12 UNL     1       4.334   3.042   1.855  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.941   3.160   0.627  1.00  0.00           C  
HETATM   21  C14 UNL     1       6.083   3.905   0.461  1.00  0.00           C  
HETATM   22  C15 UNL     1       6.593   4.533   1.590  1.00  0.00           C  
HETATM   23  N2  UNL     1       6.003   4.419   2.783  1.00  0.00           N  
HETATM   24  C16 UNL     1       4.891   3.691   2.941  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.261   1.340   0.226  1.00  0.00           C  
HETATM   26  O7  UNL     1       0.042   2.707   0.310  1.00  0.00           O  
HETATM   27  C18 UNL     1       0.028   3.488  -0.818  1.00  0.00           C  
HETATM   28  O8  UNL     1       0.222   2.904  -1.926  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.194   4.924  -0.814  1.00  0.00           C  
HETATM   30  C20 UNL     1      -0.198   5.639  -1.991  1.00  0.00           C  
HETATM   31  C21 UNL     1      -0.412   7.017  -1.983  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.625   7.691  -0.800  1.00  0.00           C  
HETATM   33  N3  UNL     1      -0.617   6.974   0.334  1.00  0.00           N  
HETATM   34  C23 UNL     1      -0.410   5.627   0.347  1.00  0.00           C  
HETATM   35  C24 UNL     1      -0.966   0.535   0.682  1.00  0.00           C  
HETATM   36  O9  UNL     1      -2.161   1.058   0.211  1.00  0.00           O  
HETATM   37  C25 UNL     1      -3.124   1.504   1.125  1.00  0.00           C  
HETATM   38  O10 UNL     1      -2.881   1.417   2.356  1.00  0.00           O  
HETATM   39  C26 UNL     1      -4.396   2.063   0.682  1.00  0.00           C  
HETATM   40  C27 UNL     1      -5.325   2.488   1.606  1.00  0.00           C  
HETATM   41  C28 UNL     1      -6.547   3.026   1.209  1.00  0.00           C  
HETATM   42  C29 UNL     1      -6.836   3.137  -0.131  1.00  0.00           C  
HETATM   43  N4  UNL     1      -5.917   2.717  -1.021  1.00  0.00           N  
HETATM   44  C30 UNL     1      -4.723   2.191  -0.651  1.00  0.00           C  
HETATM   45  C31 UNL     1      -0.692  -0.881   0.233  1.00  0.00           C  
HETATM   46  O11 UNL     1      -1.818  -1.706   0.202  1.00  0.00           O  
HETATM   47  C32 UNL     1      -2.170  -2.319  -0.986  1.00  0.00           C  
HETATM   48  O12 UNL     1      -1.455  -2.110  -2.003  1.00  0.00           O  
HETATM   49  C33 UNL     1      -3.328  -3.196  -1.112  1.00  0.00           C  
HETATM   50  C34 UNL     1      -3.641  -3.789  -2.315  1.00  0.00           C  
HETATM   51  C35 UNL     1      -4.720  -4.626  -2.501  1.00  0.00           C  
HETATM   52  C36 UNL     1      -5.527  -4.872  -1.393  1.00  0.00           C  
HETATM   53  N5  UNL     1      -5.229  -4.297  -0.217  1.00  0.00           N  
HETATM   54  C37 UNL     1      -4.160  -3.473  -0.051  1.00  0.00           C  
HETATM   55  C38 UNL     1       0.556  -4.964   2.287  1.00  0.00           C  
HETATM   56  C39 UNL     1       0.376  -5.666   3.442  1.00  0.00           C  
HETATM   57  C40 UNL     1       0.530  -7.028   3.443  1.00  0.00           C  
HETATM   58  C41 UNL     1       0.869  -7.673   2.249  1.00  0.00           C  
HETATM   59  N6  UNL     1       1.040  -6.959   1.128  1.00  0.00           N  
HETATM   60  C42 UNL     1       0.892  -5.637   1.122  1.00  0.00           C  
HETATM   61  H1  UNL     1       0.129  -1.038   2.187  1.00  0.00           H  
HETATM   62  H2  UNL     1       2.449  -0.988   1.456  1.00  0.00           H  
HETATM   63  H3  UNL     1       1.551  -1.037  -3.143  1.00  0.00           H  
HETATM   64  H4  UNL     1       2.041  -1.602  -5.492  1.00  0.00           H  
HETATM   65  H5  UNL     1       4.109  -2.842  -6.043  1.00  0.00           H  
HETATM   66  H6  UNL     1       5.119  -2.921  -1.936  1.00  0.00           H  
HETATM   67  H7  UNL     1       1.083   0.866   2.115  1.00  0.00           H  
HETATM   68  H8  UNL     1       4.507   2.653  -0.219  1.00  0.00           H  
HETATM   69  H9  UNL     1       6.595   4.028  -0.476  1.00  0.00           H  
HETATM   70  H10 UNL     1       7.506   5.132   1.470  1.00  0.00           H  
HETATM   71  H11 UNL     1       4.396   3.588   3.912  1.00  0.00           H  
HETATM   72  H12 UNL     1       0.419   1.005  -0.831  1.00  0.00           H  
HETATM   73  H13 UNL     1      -0.031   5.117  -2.919  1.00  0.00           H  
HETATM   74  H14 UNL     1      -0.421   7.608  -2.890  1.00  0.00           H  
HETATM   75  H15 UNL     1      -0.796   8.778  -0.764  1.00  0.00           H  
HETATM   76  H16 UNL     1      -0.414   5.096   1.293  1.00  0.00           H  
HETATM   77  H17 UNL     1      -0.909   0.535   1.803  1.00  0.00           H  
HETATM   78  H18 UNL     1      -5.100   2.401   2.655  1.00  0.00           H  
HETATM   79  H19 UNL     1      -7.284   3.362   1.925  1.00  0.00           H  
HETATM   80  H20 UNL     1      -7.790   3.559  -0.470  1.00  0.00           H  
HETATM   81  H21 UNL     1      -3.999   1.860  -1.375  1.00  0.00           H  
HETATM   82  H22 UNL     1      -0.196  -0.825  -0.781  1.00  0.00           H  
HETATM   83  H23 UNL     1      -3.012  -3.594  -3.171  1.00  0.00           H  
HETATM   84  H24 UNL     1      -4.903  -5.055  -3.471  1.00  0.00           H  
HETATM   85  H25 UNL     1      -6.373  -5.528  -1.536  1.00  0.00           H  
HETATM   86  H26 UNL     1      -3.929  -3.016   0.901  1.00  0.00           H  
HETATM   87  H27 UNL     1       0.116  -5.162   4.346  1.00  0.00           H  
HETATM   88  H28 UNL     1       0.396  -7.621   4.345  1.00  0.00           H  
HETATM   89  H29 UNL     1       0.988  -8.748   2.250  1.00  0.00           H  
HETATM   90  H30 UNL     1       1.033  -5.074   0.206  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   55
CONECT    3    4
CONECT    4    5   45   61
CONECT    5    6   15   62
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   63
CONECT   11   12   12   64
CONECT   12   13   65
CONECT   13   14   14
CONECT   14   66
CONECT   15   16   25   67
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   24
CONECT   20   21   68
CONECT   21   22   22   69
CONECT   22   23   70
CONECT   23   24   24
CONECT   24   71
CONECT   25   26   35   72
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   34
CONECT   30   31   73
CONECT   31   32   32   74
CONECT   32   33   75
CONECT   33   34   34
CONECT   34   76
CONECT   35   36   45   77
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   40   44
CONECT   40   41   78
CONECT   41   42   42   79
CONECT   42   43   80
CONECT   43   44   44
CONECT   44   81
CONECT   45   46   82
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50   50   54
CONECT   50   51   83
CONECT   51   52   52   84
CONECT   52   53   85
CONECT   53   54   54
CONECT   54   86
CONECT   55   56   56   60
CONECT   56   57   87
CONECT   57   58   58   88
CONECT   58   59   89
CONECT   59   60   60
CONECT   60   90
END

HMDB0253495
     RDKit          3D
Inositol nicotinate
 90 96  0  0  0  0  0  0  0  0999 V2000
    0.0913   -2.9345    3.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.5232    2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -2.7819    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.4007    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.6303    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -0.9303   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467   -1.6231   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -1.9962   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -1.9440   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -1.5704   -3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -1.8880   -4.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.5780   -5.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -2.9396   -4.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -2.6330   -2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.8286    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    1.6100    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    2.2639    2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    2.1307    3.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    3.0422    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    3.1596    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    3.9054    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    4.5334    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    4.4185    2.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    3.6914    2.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    1.3401    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    2.7074    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    3.4876   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    2.9041   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    4.9244   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    5.6388   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    7.0171   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    7.6910   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    6.9741    0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    5.6272    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    0.5347    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    1.0581    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    1.5039    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    1.4170    2.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    2.0631    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    2.4881    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    3.0258    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8355    3.1372   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166    2.7173   -1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    2.1915   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -0.8809    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -1.7058    0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -2.3194   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -2.1095   -2.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -3.1961   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -3.7886   -2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -4.6262   -2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273   -4.8717   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -4.2971   -0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -3.4735   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -4.9644    2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -5.6656    3.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -7.0280    3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -7.6733    2.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -6.9589    1.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -5.6374    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -1.0381    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -0.9875    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.0371   -3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.6022   -5.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -2.8416   -6.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -2.9211   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.8663    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    2.6526   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946    4.0282   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060    5.1320    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    3.5881    3.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    1.0049   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    5.1168   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    7.6083   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    8.7778   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    5.0961    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.5345    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001    2.4006    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2837    3.3623    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7902    3.5589   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    1.8600   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -0.8254   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -3.5945   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026   -5.0547   -3.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731   -5.5275   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -3.0157    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -5.1619    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -7.6209    4.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -8.7477    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -5.0739    0.2059 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 25 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 35 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
  2 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 45  4  1  0
 54 49  1  0
 60 55  1  0
 14  9  1  0
 24 19  1  0
 34 29  1  0
 44 39  1  0
  4 61  1  0
  5 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 15 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 25 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 34 76  1  0
 35 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 44 81  1  0
 45 82  1  0
 50 83  1  0
 51 84  1  0
 52 85  1  0
 54 86  1  0
 56 87  1  0
 57 88  1  0
 58 89  1  0
 60 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexanicotinoyl inositol	ChEBI
Inositol niacinate	ChEBI
Inositol niacinic acid	Generator
Inositol hexanicotinic acid	Generator
Nicolip	MeSH
Palohex	MeSH
Hämovannad	MeSH
Phorilingual	MeSH
Inositolniacinate	MeSH
Hexanicit	MeSH
Hexopal	MeSH
Tolanate	MeSH
Inositol nicotinate	MeSH
meso-Inositol hexanicotinate	MeSH
Inositol nicotinic acid	Generator
Inositol hexanicotinate	MeSH

Chemical Formula

C₄₂H₃₀N₆O₁₂

Average Molecular Weight

810.7206

Monoisotopic Molecular Weight

810.192170454

IUPAC Name

2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate

Traditional Name

hexanicotinoyl inositol

CAS Registry Number

Not Available

SMILES

O=C(OC1C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1

InChI Identifier

InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H

InChI Key

MFZCIDXOLLEMOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Cyclitol or derivatives
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

inositol nicotinate (CHEBI:33064 )

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	3.49	ALOGPS
logP	3.88	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	4.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	235.14 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	201.77 m³·mol⁻¹	ChemAxon
Polarizability	78.98 Å³	ChemAxon
Number of Rings	7	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]+	257.354	30932474
DeepCCS	[M-H]-	255.48	30932474
DeepCCS	[M-2H]-	289.515	30932474
DeepCCS	[M+Na]+	263.484	30932474
AllCCS	[M+H]+	268.5	32859911
AllCCS	[M+H-H2O]+	268.4	32859911
AllCCS	[M+NH4]+	268.5	32859911
AllCCS	[M+Na]+	268.5	32859911
AllCCS	[M-H]-	242.5	32859911
AllCCS	[M+Na-2H]-	245.3	32859911
AllCCS	[M+HCOO]-	248.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Inositol nicotinate	O=C(OC1C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1	8358.5	Standard polar	33892256
Inositol nicotinate	O=C(OC1C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1	6255.1	Standard non polar	33892256
Inositol nicotinate	O=C(OC1C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1	6536.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 10V, Positive-QTOF	splash10-03di-0300002190-ace329e9a9bafebf239a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 20V, Positive-QTOF	splash10-0a4i-0900001340-c9c1293f713e21e5c450	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 40V, Positive-QTOF	splash10-0a4i-7900030300-4cb3ea8f944851dbd61b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 10V, Negative-QTOF	splash10-0a4i-0100000190-82da672c917da5c3942c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 20V, Negative-QTOF	splash10-05i0-7900013170-a5d661844bbc7134731c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 40V, Negative-QTOF	splash10-00b9-9500000000-5cdec0edc27a8b151ba0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 10V, Positive-QTOF	splash10-03di-0000000190-bbf067ddfe16c854475b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 20V, Positive-QTOF	splash10-06ri-0400039860-032964e24664f6dad956	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 40V, Positive-QTOF	splash10-0a5i-0300002900-460bf2807152ad67f465	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 10V, Negative-QTOF	splash10-06ri-0000039050-4bf0aed8b92f5ca4fee9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 20V, Negative-QTOF	splash10-0a4i-3200023290-8650ab898fe5b02e2d41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Inositol nicotinate 40V, Negative-QTOF	splash10-004i-9300021020-01d341b361749c080bc4	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Niacin

METLIN ID

Not Available

PubChem Compound

3720

PDB ID

Not Available

ChEBI ID

33064

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 Inositol nicotinate (HMDB0253495)

MOL for HMDB0253495 (Inositol nicotinate)

3D MOL for HMDB0253495 (Inositol nicotinate)

3D SDF for HMDB0253495 (Inositol nicotinate)

3D-SDF for HMDB0253495 (Inositol nicotinate)

PDB for HMDB0253495 (Inositol nicotinate)

3D PDB for HMDB0253495 (Inositol nicotinate)

SMILES for HMDB0253495 (Inositol nicotinate)

INCHI for HMDB0253495 (Inositol nicotinate)

Structure for HMDB0253495 (Inositol nicotinate)

3D Structure for HMDB0253495 (Inositol nicotinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra