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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:19:58 UTC

Update Date

2021-09-26 23:11:29 UTC

HMDB ID

HMDB0256074

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pactimibe

Description

Pactimibe belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review a significant number of articles have been published on Pactimibe. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pactimibe is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pactimibe 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


  Mrv1652310211603422D          

 30 31  0  0  0  0            999 V2000
   -6.2116   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378   -1.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -2.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0256074
     RDKit          3D
Pactimibe
 70 71  0  0  0  0  0  0  0  0999 V2000
    7.1987   -0.2273   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    0.0766   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -0.5212   -2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -0.3212   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.9600    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.7735    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -1.3800    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -1.3489    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -0.0173    2.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    0.8940    2.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    2.1883    2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    2.0635    1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    2.9978    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    4.4333    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    2.6689    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    3.7300    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    4.2748   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    3.8451   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    5.2880   -1.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    1.3304    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    0.8982   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    0.3446    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.0206    0.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -1.7513   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.1526   -1.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -3.1560   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848   -3.3192   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -4.0751    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -3.6862   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.7016    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0871    0.4416   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979   -0.0084   -3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834   -1.2875   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    1.1781   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -0.4461   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -0.0264   -3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453   -1.5856   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.7533   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.7654   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -2.0328   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.4260    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -1.2058    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.3276    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -2.4583    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -0.9085   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -1.9342    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.9592    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    0.6878    3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.9446    3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    3.0194    2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    2.3157    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    4.5599    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    4.7587    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    5.0197    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    3.2950    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    4.5297    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    5.2455   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    1.3558    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481    1.0791   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -0.2097    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -1.4928    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -4.4028    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138   -2.7809    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -3.0008   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -5.0783    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -3.7334    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -4.2310    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -3.8736   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -3.0179   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -4.6948   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
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 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22 30  2  0
 30  9  1  0
 30 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
M  END


  Mrv1652310211603422D          

 30 31  0  0  0  0            999 V2000
   -6.2116   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378   -1.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -2.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 14 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256074

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCN1CCC2=C1C(NC(=O)C(C)(C)C)=C(C)C(CC(O)=O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)

> <INCHI_KEY>
TXIIZHHIOHVWJD-UHFFFAOYSA-N

> <FORMULA>
C25H40N2O3

> <MOLECULAR_WEIGHT>
416.606

> <EXACT_MASS>
416.303893156

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.454747932008736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[7-(2,2-dimethylpropanamido)-4,6-dimethyl-1-octyl-2,3-dihydro-1H-indol-5-yl]acetic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
6.551835830399229

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.039427155613911

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7392126776268295

> <JCHEM_PKA_STRONGEST_BASIC>
3.6027996183275377

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
126.02919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pactimibe

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256074
     RDKit          3D
Pactimibe
 70 71  0  0  0  0  0  0  0  0999 V2000
    7.1987   -0.2273   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    0.0766   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -0.5212   -2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -0.3212   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.9600    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.7735    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -1.3800    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -1.3489    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -0.0173    2.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    0.8940    2.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    2.1883    2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    2.0635    1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    2.9978    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    4.4333    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    2.6689    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    3.7300    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    4.2748   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    3.8451   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    5.2880   -1.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    1.3304    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    0.8982   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    0.3446    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.0206    0.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -1.7513   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.1526   -1.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -3.1560   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848   -3.3192   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -4.0751    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -3.6862   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.7016    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0871    0.4416   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979   -0.0084   -3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834   -1.2875   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    1.1781   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -0.4461   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -0.0264   -3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453   -1.5856   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.7533   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.7654   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -2.0328   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.4260    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -1.2058    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.3276    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -2.4583    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -0.9085   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -1.9342    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.9592    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    0.6878    3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.9446    3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    3.0194    2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    2.3157    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    4.5599    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    4.7587    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    5.0197    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    3.2950    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    4.5297    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    5.2455   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    1.3558    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481    1.0791   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -0.2097    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -1.4928    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -4.4028    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138   -2.7809    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -3.0008   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -5.0783    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -3.7334    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -4.2310    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -3.8736   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -3.0179   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -4.6948   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22 30  2  0
 30  9  1  0
 30 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0     -11.595  -3.953   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.261  -3.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.928  -3.953   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.594  -3.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.260  -3.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.926  -3.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.593  -3.953   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.259  -3.183   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.925  -3.953   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.764  -5.485   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.742  -5.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.512  -4.471   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.481  -3.327   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.957  -1.862   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.464  -1.542   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.494  -2.686   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.018  -4.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.049  -5.295   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.000  -2.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.031  -3.511   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.537  -3.190   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.555  -4.975   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.940  -0.077   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.073  -0.718   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.403   0.747   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.909   1.067   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.628   1.891   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.517   2.922   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.772   0.861   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.658   3.036   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0256074
HETATM    1  C1  UNL     1       7.199  -0.227  -2.890  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.196   0.077  -1.771  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.897  -0.521  -2.204  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.767  -0.321  -1.216  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.136  -0.960   0.099  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.022  -0.774   1.145  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.751  -1.380   0.711  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.584  -1.349   1.649  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.230  -0.017   2.012  1.00  0.00           N  
HETATM   10  C9  UNL     1       0.890   0.894   2.933  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.805   2.188   2.146  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.576   2.064   1.532  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.479   2.998   1.086  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.080   4.433   1.207  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.706   2.669   0.557  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.620   3.730   0.082  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.272   4.275  -1.221  1.00  0.00           C  
HETATM   18  O1  UNL     1      -2.290   3.845  -1.865  1.00  0.00           O  
HETATM   19  O2  UNL     1      -4.032   5.288  -1.772  1.00  0.00           O  
HETATM   20  C17 UNL     1      -3.009   1.330   0.488  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.323   0.898  -0.073  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.111   0.345   0.934  1.00  0.00           C  
HETATM   23  N2  UNL     1      -2.495  -1.021   0.845  1.00  0.00           N  
HETATM   24  C20 UNL     1      -2.406  -1.751  -0.378  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.972  -1.153  -1.387  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.810  -3.156  -0.446  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.285  -3.319  -0.057  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.015  -4.075   0.427  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.717  -3.686  -1.868  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.900   0.702   1.454  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.087   0.442  -2.775  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.698  -0.008  -3.860  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.483  -1.288  -2.888  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.153   1.178  -1.625  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.600  -0.446  -0.865  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.615  -0.026  -3.174  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.045  -1.586  -2.398  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.859  -0.753  -1.686  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.599   0.765  -1.105  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.317  -2.033  -0.079  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.052  -0.426   0.465  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.367  -1.206   2.091  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.888   0.328   1.295  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.926  -2.458   0.390  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.444  -0.909  -0.284  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.899  -1.934   2.596  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.217  -1.959   1.237  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.884   0.688   3.226  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.167   0.945   3.813  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.818   3.019   2.858  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.585   2.316   1.405  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.007   4.560   1.023  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.388   4.759   2.234  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.705   5.020   0.514  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.655   3.295   0.099  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.644   4.530   0.877  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.006   5.246  -1.976  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.168   1.356   0.475  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.348   1.079  -1.161  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.442  -0.210   0.063  1.00  0.00           H  
HETATM   61  H31 UNL     1      -2.852  -1.493   1.705  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.430  -4.403   0.124  1.00  0.00           H  
HETATM   63  H33 UNL     1      -4.514  -2.781   0.886  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.899  -3.001  -0.902  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.488  -5.078   0.437  1.00  0.00           H  
HETATM   66  H36 UNL     1      -1.990  -3.733   1.493  1.00  0.00           H  
HETATM   67  H37 UNL     1      -0.977  -4.231   0.071  1.00  0.00           H  
HETATM   68  H38 UNL     1      -1.676  -3.874  -2.136  1.00  0.00           H  
HETATM   69  H39 UNL     1      -3.233  -3.018  -2.586  1.00  0.00           H  
HETATM   70  H40 UNL     1      -3.224  -4.695  -1.841  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   30
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   13   30
CONECT   13   14   15
CONECT   14   52   53   54
CONECT   15   16   20   20
CONECT   16   17   55   56
CONECT   17   18   18   19
CONECT   19   57
CONECT   20   21   22
CONECT   21   58   59   60
CONECT   22   23   30   30
CONECT   23   24   61
CONECT   24   25   25   26
CONECT   26   27   28   29
CONECT   27   62   63   64
CONECT   28   65   66   67
CONECT   29   68   69   70
END

HMDB0256074
     RDKit          3D
Pactimibe
 70 71  0  0  0  0  0  0  0  0999 V2000
    7.1987   -0.2273   -2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    0.0766   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -0.5212   -2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -0.3212   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.9600    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.7735    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -1.3800    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -1.3489    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -0.0173    2.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    0.8940    2.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    2.1883    2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    2.0635    1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    2.9978    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    4.4333    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    2.6689    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    3.7300    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    4.2748   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    3.8451   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    5.2880   -1.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    1.3304    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    0.8982   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    0.3446    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.0206    0.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -1.7513   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.1526   -1.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -3.1560   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848   -3.3192   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -4.0751    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -3.6862   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.7016    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0871    0.4416   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979   -0.0084   -3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834   -1.2875   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    1.1781   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -0.4461   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -0.0264   -3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453   -1.5856   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.7533   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.7654   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -2.0328   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -0.4260    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -1.2058    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.3276    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -2.4583    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -0.9085   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -1.9342    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -1.9592    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    0.6878    3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.9446    3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    3.0194    2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    2.3157    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    4.5599    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    4.7587    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    5.0197    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    3.2950    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    4.5297    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    5.2455   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    1.3558    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481    1.0791   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -0.2097    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -1.4928    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -4.4028    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138   -2.7809    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -3.0008   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -5.0783    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -3.7334    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -4.2310    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -3.8736   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -3.0179   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -4.6948   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22 30  2  0
 30  9  1  0
 30 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(7-(2,2-dimethylpropanamido)-4,6-Dimethyl-1-octylindolin-5-yl)acetic acid hemisulfate	MeSH
Pactimibe sulfate	MeSH
2-{7-[(1-hydroxy-2,2-dimethylpropylidene)amino]-4,6-dimethyl-1-octyl-2,3-dihydro-1H-indol-5-yl}acetate	Generator

Chemical Formula

C₂₅H₄₀N₂O₃

Average Molecular Weight

416.606

Monoisotopic Molecular Weight

416.303893156

IUPAC Name

2-[7-(2,2-dimethylpropanamido)-4,6-dimethyl-1-octyl-2,3-dihydro-1H-indol-5-yl]acetic acid

Traditional Name

pactimibe

CAS Registry Number

Not Available

SMILES

CCCCCCCCN1CCC2=C1C(NC(=O)C(C)(C)C)=C(C)C(CC(O)=O)=C2C

InChI Identifier

InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)

InChI Key

TXIIZHHIOHVWJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Indole
Tertiary aliphatic/aromatic amine
Dialkylarylamine
N-arylamide
Aralkylamine
Benzenoid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.94	ALOGPS
logP	6.55	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	126.03 m³·mol⁻¹	ChemAxon
Polarizability	50.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.834	30932474
DeepCCS	[M-H]-	207.476	30932474
DeepCCS	[M-2H]-	241.711	30932474
DeepCCS	[M+Na]+	217.626	30932474
AllCCS	[M+H]+	204.2	32859911
AllCCS	[M+H-H2O]+	202.3	32859911
AllCCS	[M+NH4]+	205.9	32859911
AllCCS	[M+Na]+	206.4	32859911
AllCCS	[M-H]-	201.9	32859911
AllCCS	[M+Na-2H]-	203.6	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pactimibe	CCCCCCCCN1CCC2=C1C(NC(=O)C(C)(C)C)=C(C)C(CC(O)=O)=C2C	4093.3	Standard polar	33892256
Pactimibe	CCCCCCCCN1CCC2=C1C(NC(=O)C(C)(C)C)=C(C)C(CC(O)=O)=C2C	2912.9	Standard non polar	33892256
Pactimibe	CCCCCCCCN1CCC2=C1C(NC(=O)C(C)(C)C)=C(C)C(CC(O)=O)=C2C	3202.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pactimibe,2TMS,isomer #1	CCCCCCCCN1CCC2=C(C)C(CC(=O)O[Si](C)(C)C)=C(C)C(N(C(=O)C(C)(C)C)[Si](C)(C)C)=C21	2998.5	Semi standard non polar	33892256
Pactimibe,2TMS,isomer #1	CCCCCCCCN1CCC2=C(C)C(CC(=O)O[Si](C)(C)C)=C(C)C(N(C(=O)C(C)(C)C)[Si](C)(C)C)=C21	3096.2	Standard non polar	33892256
Pactimibe,2TMS,isomer #1	CCCCCCCCN1CCC2=C(C)C(CC(=O)O[Si](C)(C)C)=C(C)C(N(C(=O)C(C)(C)C)[Si](C)(C)C)=C21	3329.0	Standard polar	33892256
Pactimibe,2TBDMS,isomer #1	CCCCCCCCN1CCC2=C(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(N(C(=O)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C21	3356.7	Semi standard non polar	33892256
Pactimibe,2TBDMS,isomer #1	CCCCCCCCN1CCC2=C(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(N(C(=O)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C21	3457.1	Standard non polar	33892256
Pactimibe,2TBDMS,isomer #1	CCCCCCCCN1CCC2=C(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(N(C(=O)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C21	3521.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pactimibe GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9025000000-9443f6f00eb6aa91ae10	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pactimibe GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pactimibe GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pactimibe GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pactimibe GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pactimibe GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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 - Pactimibe 10V, Positive-QTOF	splash10-014j-0009300000-5369ea7bb5e8e9050602	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pactimibe 20V, Positive-QTOF	splash10-0ab9-8398000000-85d92392e55093c784a2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pactimibe 40V, Positive-QTOF	splash10-0btc-9260000000-8611523dead8d81be7fe	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pactimibe 10V, Negative-QTOF	splash10-01b9-0006900000-ad4ae87a9430e9c405a5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pactimibe 20V, Negative-QTOF	splash10-0lk9-2029300000-fe8ddcc581d779ed6fb4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pactimibe 40V, Negative-QTOF	splash10-0pvr-6191000000-859d87ecc9c2905e43ca	2017-07-26	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

DB12971

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2339427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Pactimibe (HMDB0256074)

MOL for HMDB0256074 (Pactimibe)

3D MOL for HMDB0256074 (Pactimibe)

3D SDF for HMDB0256074 (Pactimibe)

3D-SDF for HMDB0256074 (Pactimibe)

PDB for HMDB0256074 (Pactimibe)

3D PDB for HMDB0256074 (Pactimibe)

SMILES for HMDB0256074 (Pactimibe)

INCHI for HMDB0256074 (Pactimibe)

Structure for HMDB0256074 (Pactimibe)

3D Structure for HMDB0256074 (Pactimibe)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra