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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:01:03 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034215

Secondary Accession Numbers

HMDB34215

Metabolite Identification

Common Name

Solacaproine

Description

Solacaproine belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, solacaproine is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on Solacaproine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034215
     RDKit          3D
Solacaproine
 61 60  0  0  0  0  0  0  0  0999 V2000
    1.2550    4.2665    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    4.9808    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    4.4493   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    3.1272   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    1.9993   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.6843   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    0.7522   -1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.5427   -0.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -0.8079    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -1.2783    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.3352   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.8771    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    0.3066    1.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    1.4069    2.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837   -0.3431    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -1.6540   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -1.7631   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -2.9063   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -2.9968    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -4.0842   -0.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077   -4.1749    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -3.8307   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    5.0814    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    3.6831    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    3.6740    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    6.0410    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    5.1768    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    4.5096   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    5.2240   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    2.8962   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    3.1075   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    2.0089   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    2.1238    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.4812    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.1623    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -2.2810   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -1.4751    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.0462   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -0.8264   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    1.5382   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    1.3756    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053    1.2050    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    1.5817    3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    2.3323    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115   -0.2782    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.4012    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220    0.1991    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.5957   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -1.4202   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -0.8433   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -1.8979    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -3.8119   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -2.6371   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300   -2.0371    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -3.2416    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307   -3.1231    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -4.7752   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054   -4.5815    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -4.3378   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -4.2923   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060   -2.7619   -2.0571 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
M  END

  Mrv0541 05061307392D          

 22 21  0  0  0  0            999 V2000
    2.9722   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -5.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3482   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8895   -4.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5617   -4.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -2.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7091   -4.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421   -3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060   -2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948   -3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369   -5.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5286   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4143   -3.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -3.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 14  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034215

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H39N3O/c1-6-7-8-13-18(22)21(16-11-9-14-19(2)3)17-12-10-15-20(4)5/h6-17H2,1-5H3

> <INCHI_KEY>
KKYYJGJYEAKUMS-UHFFFAOYSA-N

> <FORMULA>
C18H39N3O

> <MOLECULAR_WEIGHT>
313.5218

> <EXACT_MASS>
313.309312885

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.39785473474994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis[4-(dimethylamino)butyl]hexanamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.64323951

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.789395537619134

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
97.74739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-bis[4-(dimethylamino)butyl]hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034215
     RDKit          3D
Solacaproine
 61 60  0  0  0  0  0  0  0  0999 V2000
    1.2550    4.2665    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    4.9808    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    4.4493   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    3.1272   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    1.9993   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.6843   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    0.7522   -1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.5427   -0.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -0.8079    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -1.2783    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.3352   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.8771    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    0.3066    1.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    1.4069    2.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837   -0.3431    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -1.6540   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -1.7631   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -2.9063   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -2.9968    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -4.0842   -0.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077   -4.1749    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -3.8307   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    5.0814    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    3.6831    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    3.6740    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    6.0410    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    5.1768    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    4.5096   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    5.2240   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    2.8962   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    3.1075   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    2.0089   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    2.1238    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.4812    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.1623    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -2.2810   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -1.4751    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.0462   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -0.8264   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    1.5382   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    1.3756    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053    1.2050    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    1.5817    3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    2.3323    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115   -0.2782    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.4012    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220    0.1991    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.5957   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -1.4202   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -0.8433   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -1.8979    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -3.8119   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -2.6371   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300   -2.0371    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -3.2416    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307   -3.1231    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -4.7752   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054   -4.5815    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -4.3378   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -4.2923   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060   -2.7619   -2.0571 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.548  -1.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.399 -10.793   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.951 -11.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.175  -1.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.317  -2.844   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.690  -2.844   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.302  -4.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.727  -9.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.339  -3.727   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.115  -7.614   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.421  -4.964   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.832  -4.434   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.257  -9.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.869  -3.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.585  -7.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.891  -4.787   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.444  -5.847   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      16.869 -10.617   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      17.787  -2.667   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      11.973  -6.024   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       9.526  -7.084   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   13                                                       
CONECT    9   11   14                                                       
CONECT   10   12   15                                                       
CONECT   11    9   16                                                       
CONECT   12   10   17                                                       
CONECT   13    8   18                                                       
CONECT   14    9   19                                                       
CONECT   15   10   20                                                       
CONECT   16   11   21                                                       
CONECT   17   12   21                                                       
CONECT   18   13   21   22                                                  
CONECT   19    2    3   14                                                  
CONECT   20    4    5   15                                                  
CONECT   21   16   17   18                                                  
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0034215
HETATM    1  C1  UNL     1       1.255   4.266   1.237  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.382   4.981   0.282  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.232   4.449  -1.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.376   3.127  -1.316  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.366   1.999  -0.690  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.254   0.684  -0.979  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.151   0.752  -1.913  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.022  -0.543  -0.417  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.936  -0.808   0.592  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.272  -1.278   0.251  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.155  -0.335  -0.491  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.531   0.877   0.377  1.00  0.00           C  
HETATM   13  N2  UNL     1       4.278   0.307   1.526  1.00  0.00           N  
HETATM   14  C11 UNL     1       4.663   1.407   2.389  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.484  -0.343   1.028  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.867  -1.654  -0.938  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.132  -1.763  -0.126  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.934  -2.906  -0.711  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.213  -2.997   0.129  1.00  0.00           C  
HETATM   20  N3  UNL     1      -4.992  -4.084  -0.415  1.00  0.00           N  
HETATM   21  C17 UNL     1      -6.208  -4.175   0.379  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.284  -3.831  -1.811  1.00  0.00           C  
HETATM   23  H1  UNL     1       1.798   5.081   1.842  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.741   3.683   2.029  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.078   3.674   0.803  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.788   6.041   0.164  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.614   5.177   0.781  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.281   4.510  -1.550  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.350   5.224  -1.706  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.408   2.896  -2.425  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.463   3.107  -0.981  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.391   2.009  -1.123  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.395   2.124   0.389  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.469  -1.481   1.379  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.052   0.162   1.171  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.317  -2.281  -0.237  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.812  -1.475   1.237  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.680   0.046  -1.397  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.124  -0.826  -0.788  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.179   1.538  -0.201  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.638   1.376   0.786  1.00  0.00           H  
HETATM   42  H20 UNL     1       5.605   1.205   2.938  1.00  0.00           H  
HETATM   43  H21 UNL     1       3.888   1.582   3.182  1.00  0.00           H  
HETATM   44  H22 UNL     1       4.783   2.332   1.790  1.00  0.00           H  
HETATM   45  H23 UNL     1       6.311  -0.278   1.779  1.00  0.00           H  
HETATM   46  H24 UNL     1       5.319  -1.401   0.780  1.00  0.00           H  
HETATM   47  H25 UNL     1       5.822   0.199   0.117  1.00  0.00           H  
HETATM   48  H26 UNL     1      -0.330  -2.596  -0.937  1.00  0.00           H  
HETATM   49  H27 UNL     1      -1.153  -1.420  -1.980  1.00  0.00           H  
HETATM   50  H28 UNL     1      -2.759  -0.843  -0.266  1.00  0.00           H  
HETATM   51  H29 UNL     1      -1.930  -1.898   0.955  1.00  0.00           H  
HETATM   52  H30 UNL     1      -2.326  -3.812  -0.613  1.00  0.00           H  
HETATM   53  H31 UNL     1      -3.172  -2.637  -1.753  1.00  0.00           H  
HETATM   54  H32 UNL     1      -4.730  -2.037   0.116  1.00  0.00           H  
HETATM   55  H33 UNL     1      -3.936  -3.242   1.175  1.00  0.00           H  
HETATM   56  H34 UNL     1      -6.531  -3.123   0.564  1.00  0.00           H  
HETATM   57  H35 UNL     1      -6.966  -4.775  -0.128  1.00  0.00           H  
HETATM   58  H36 UNL     1      -5.905  -4.581   1.376  1.00  0.00           H  
HETATM   59  H37 UNL     1      -6.230  -4.338  -2.086  1.00  0.00           H  
HETATM   60  H38 UNL     1      -4.485  -4.292  -2.426  1.00  0.00           H  
HETATM   61  H39 UNL     1      -5.306  -2.762  -2.057  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7    8
CONECT    8    9   16
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   15
CONECT   14   42   43   44
CONECT   15   45   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   22
CONECT   21   56   57   58
CONECT   22   59   60   61
END

HMDB0034215
     RDKit          3D
Solacaproine
 61 60  0  0  0  0  0  0  0  0999 V2000
    1.2550    4.2665    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    4.9808    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    4.4493   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    3.1272   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    1.9993   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.6843   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    0.7522   -1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.5427   -0.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -0.8079    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -1.2783    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.3352   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.8771    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    0.3066    1.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    1.4069    2.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837   -0.3431    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -1.6540   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -1.7631   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -2.9063   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -2.9968    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -4.0842   -0.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077   -4.1749    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -3.8307   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    5.0814    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    3.6831    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    3.6740    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    6.0410    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    5.1768    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    4.5096   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    5.2240   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    2.8962   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    3.1075   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    2.0089   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    2.1238    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.4812    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.1623    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -2.2810   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -1.4751    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.0462   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -0.8264   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    1.5382   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    1.3756    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053    1.2050    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    1.5817    3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    2.3323    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115   -0.2782    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.4012    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220    0.1991    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.5957   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -1.4202   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -0.8433   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -1.8979    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -3.8119   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -2.6371   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300   -2.0371    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -3.2416    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307   -3.1231    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -4.7752   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054   -4.5815    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -4.3378   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -4.2923   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060   -2.7619   -2.0571 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N-Bis[4-(dimethylamino)butyl]hexanamide, 9ci	HMDB

Chemical Formula

C₁₈H₃₉N₃O

Average Molecular Weight

313.5218

Monoisotopic Molecular Weight

313.309312885

IUPAC Name

N,N-bis[4-(dimethylamino)butyl]hexanamide

Traditional Name

N,N-bis[4-(dimethylamino)butyl]hexanamide

CAS Registry Number

35771-90-5

SMILES

CCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C

InChI Identifier

InChI=1S/C18H39N3O/c1-6-7-8-13-18(22)21(16-11-9-14-19(2)3)17-12-10-15-20(4)5/h6-17H2,1-5H3

InChI Key

KKYYJGJYEAKUMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034215)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034215)

Source

Endogenous

Endogenous (HMDB: HMDB0034215)

Plant

Plant (HMDB: HMDB0034215)

Animal

Animal (HMDB: HMDB0034215)

Exogenous

Food

Food (HMDB: HMDB0034215)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0034215)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034215)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034215)

Lipid metabolism pathway (HMDB: HMDB0034215)

Cellular process

Cell signaling (HMDB: HMDB0034215)

Biochemical process

Lipid transport (HMDB: HMDB0034215)

Role

Biological role

Energy source (HMDB: HMDB0034215)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034215)

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
Water Solubility	0.4 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.64	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.79 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	97.75 m³·mol⁻¹	ChemAxon
Polarizability	40.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	180.514	31661259
DarkChem	[M-H]-	178.08	31661259
DeepCCS	[M+H]+	184.983	30932474
DeepCCS	[M-H]-	182.625	30932474
DeepCCS	[M-2H]-	215.511	30932474
DeepCCS	[M+Na]+	191.076	30932474
AllCCS	[M+H]+	189.5	32859911
AllCCS	[M+H-H2O]+	187.0	32859911
AllCCS	[M+NH4]+	191.8	32859911
AllCCS	[M+Na]+	192.4	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	185.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Solacaproine	CCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C	2731.2	Standard polar	33892256
Solacaproine	CCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C	2137.0	Standard non polar	33892256
Solacaproine	CCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C	2212.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Solacaproine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9140000000-e293454131abd83fbdd8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solacaproine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Solacaproine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Solacaproine 10V, Positive-QTOF	splash10-03di-2269000000-a9365ec5fce48a48b2b3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacaproine 20V, Positive-QTOF	splash10-0wt9-7793000000-08241081183530e7a52e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacaproine 40V, Positive-QTOF	splash10-0zfr-9600000000-7b63f48ce977a424d3dc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacaproine 10V, Negative-QTOF	splash10-03di-1019000000-c36c3dcc8d773dd8f52e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacaproine 20V, Negative-QTOF	splash10-03di-3294000000-03cff1fc9f45f837a983	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacaproine 40V, Negative-QTOF	splash10-03di-2910000000-4db03195ba763aef33c5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacaproine 10V, Positive-QTOF	splash10-03di-0019000000-e17a3661009dcd38ba29	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacaproine 20V, Positive-QTOF	splash10-0j4i-6898000000-92f920aaa50223085f91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacaproine 40V, Positive-QTOF	splash10-114i-9730000000-5f2c4321cdc273b2dbaf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacaproine 10V, Negative-QTOF	splash10-03di-0009000000-82c5d393d514b0e5746a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacaproine 20V, Negative-QTOF	splash10-03di-0198000000-ceead51c2f687f511109	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Solacaproine 40V, Negative-QTOF	splash10-01ow-0920000000-603c905d0ef2e5bffe8b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB012518

KNApSAcK ID

C00054818

Chemspider ID

374734

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

423377

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Solacaproine (HMDB0034215)

MOL for HMDB0034215 (Solacaproine)

3D MOL for HMDB0034215 (Solacaproine)

3D SDF for HMDB0034215 (Solacaproine)

3D-SDF for HMDB0034215 (Solacaproine)

PDB for HMDB0034215 (Solacaproine)

3D PDB for HMDB0034215 (Solacaproine)

SMILES for HMDB0034215 (Solacaproine)

INCHI for HMDB0034215 (Solacaproine)

Structure for HMDB0034215 (Solacaproine)

3D Structure for HMDB0034215 (Solacaproine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra