Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:59:46 UTC

Update Date

2022-03-07 03:17:40 UTC

HMDB ID

HMDB0060161

Secondary Accession Numbers

HMDB60161

Metabolite Identification

Common Name

3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA

Description

3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. 3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA is a strong basic compound (based on its pKa).

Structure

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

  Mrv0541 05091313592D          

 61 63  0  0  0  0            999 V2000
   -0.4734   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   19.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   19.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2121   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2437   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5305   25.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3871   22.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7018   28.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0612   28.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   20.1005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8134   20.5130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2450   26.2880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8147   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3670   29.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5507   26.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9987   25.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3871   20.5130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1206   29.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2807   28.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1382   27.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3871   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2069   30.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   20.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   20.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7881   28.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9482   27.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6133   29.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737   28.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   21.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   19.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   21.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3712   26.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   20.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   19.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0051   25.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1091   23.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9440   24.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285   23.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035   25.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9266   23.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2766   23.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5305   25.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   22.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3312   27.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702   25.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   24.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5571   24.5934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8160   24.6380    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   23.4005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569   20.1005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  6  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  6  0  0  0
 22  9  1  0  0  0  0
 23 13  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 25  1  0  0  0  0
 32  4  1  0  0  0  0
 32  5  1  0  0  0  0
 32 15  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 11  1  4  0  0  0
 34 22  2  0  0  0  0
 35 10  1  4  0  0  0
 35 30  2  0  0  0  0
 36 16  2  0  0  0  0
 36 28  1  0  0  0  0
 37 16  1  0  0  0  0
 37 29  2  0  0  0  0
 38 17  2  0  0  0  0
 38 24  1  0  0  0  0
 39 17  1  0  0  0  0
 39 29  1  0  0  0  0
 31 39  1  6  0  0  0
 20 40  1  6  0  0  0
 41 22  1  0  0  0  0
 42 23  2  0  0  0  0
 25 43  1  6  0  0  0
 27 44  1  6  0  0  0
 45 30  1  0  0  0  0
 53 14  1  0  0  0  0
 54 15  1  0  0  0  0
 55 21  1  0  0  0  0
 55 31  1  0  0  0  0
 26 56  1  6  0  0  0
 58 46  1  0  0  0  0
 58 47  1  0  0  0  0
 58 48  2  0  0  0  0
 58 56  1  0  0  0  0
 59 49  1  0  0  0  0
 59 50  2  0  0  0  0
 59 53  1  0  0  0  0
 59 57  1  0  0  0  0
 60 51  1  0  0  0  0
 60 52  2  0  0  0  0
 60 54  1  0  0  0  0
 60 57  1  0  0  0  0
 61 12  1  0  0  0  0
 61 23  1  0  0  0  0
M  END

HMDB0060161
     RDKit          3D
3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   15.0680    2.2538   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0537    0.8157   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3578    0.8209    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6572    0.2655   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6876    1.1082    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2618    0.6243    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   -0.7761    0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3563   -0.9741    2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926   -1.1416    0.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2579   -1.0577   -0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6507   -0.3365    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -0.7555    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -0.1821    1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -2.0573   -0.0812 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -2.2760   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -1.1000   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.0919   -0.4850 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    1.3065   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    2.1937    0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    1.9320   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    1.2522   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    1.1408   -2.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    0.9661   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.7453    0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.9870   -1.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6075    1.2961   -2.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -0.3489   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.4820   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.6833    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -0.2090   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -1.4243   -0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861   -1.3962   -0.6288 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8979   -1.4185   -2.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    0.0263   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -2.7553    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807   -2.5659    0.6856 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3746   -3.9737    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -1.9362    2.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568   -1.6880   -0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4229   -0.6465    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2963    0.1344   -0.6615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8890    1.1420    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1824    1.3125   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9918    1.5764    0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6276    1.3081    2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6163    1.6835    2.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6303    2.1970    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8597    2.7222    2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2794    2.8015    3.9743 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6447    3.1570    1.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2274    3.0756    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0247    2.5620   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2099    2.1169    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6314    0.0812   -1.0240 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5677   -0.5754   -0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3769   -0.7521   -1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4782   -1.9535   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4262   -3.2987   -1.5029 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.3348   -3.2186   -2.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8813   -3.5454   -2.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0917   -4.6568   -0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9426    2.9820    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9808    2.4477   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    2.4307   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7607    0.1895   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7607    0.0062    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4542    0.7277    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0834    1.8255    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4255    0.4122   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -0.8073   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    1.2051    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7147    2.1367    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5931    1.3783    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0713    0.6169   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6390   -1.4626    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3376   -1.5286    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5065   -0.0542    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343   -1.6902    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437   -2.2275    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637   -0.2784   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -0.5433    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7627    0.7554    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -2.2733    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -3.2411   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217   -1.1012   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -1.3324   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    2.4220    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    3.0181   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    2.0299   -2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    1.8541   -3.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.2307   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.2133    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.7540   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    2.1352   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -1.1692   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -2.3361   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.8657   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.1999    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.5029    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -1.0905    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    0.5536   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -0.0157   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    0.6612   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0918   -2.5528    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8021   -0.0099    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1468   -1.1494    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7156    0.6370   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2112    2.2202   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6621    0.8530    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1821    2.3790    4.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7141    3.2764    4.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8544    3.4232   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0400    0.3649   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1006   -1.2483    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2622   -0.9946   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6189   -3.6236   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8020   -5.3260   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 43 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
 56 41  1  0
 53 44  1  0
 53 47  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  6 74  1  0
  7 75  1  6
  8 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  1
 10 80  1  0
 11 81  1  0
 11 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 19 87  1  0
 20 88  1  0
 20 89  1  0
 21 90  1  0
 21 91  1  0
 24 92  1  0
 25 93  1  1
 26 94  1  0
 28 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 34103  1  0
 38104  1  0
 40105  1  0
 40106  1  0
 41107  1  6
 43108  1  6
 45109  1  0
 49110  1  0
 49111  1  0
 51112  1  0
 54113  1  6
 55114  1  0
 56115  1  6
 60116  1  0
 61117  1  0
M  END

  Mrv0541 05091313592D          

 61 63  0  0  0  0            999 V2000
   -0.4734   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   19.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   19.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2121   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2437   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5305   25.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3871   22.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7018   28.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0612   28.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   20.1005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8134   20.5130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2450   26.2880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8147   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3670   29.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5507   26.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9987   25.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3871   20.5130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1206   29.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2807   28.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1382   27.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3871   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2069   30.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   20.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   20.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7881   28.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9482   27.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6133   29.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737   28.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   21.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   19.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   21.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3712   26.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   20.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   19.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0051   25.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1091   23.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9440   24.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285   23.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035   25.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9266   23.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2766   23.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5305   25.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   22.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3312   27.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702   25.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   24.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5571   24.5934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8160   24.6380    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   23.4005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569   20.1005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  6  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  6  0  0  0
 22  9  1  0  0  0  0
 23 13  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 25  1  0  0  0  0
 32  4  1  0  0  0  0
 32  5  1  0  0  0  0
 32 15  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 11  1  4  0  0  0
 34 22  2  0  0  0  0
 35 10  1  4  0  0  0
 35 30  2  0  0  0  0
 36 16  2  0  0  0  0
 36 28  1  0  0  0  0
 37 16  1  0  0  0  0
 37 29  2  0  0  0  0
 38 17  2  0  0  0  0
 38 24  1  0  0  0  0
 39 17  1  0  0  0  0
 39 29  1  0  0  0  0
 31 39  1  6  0  0  0
 20 40  1  6  0  0  0
 41 22  1  0  0  0  0
 42 23  2  0  0  0  0
 25 43  1  6  0  0  0
 27 44  1  6  0  0  0
 45 30  1  0  0  0  0
 53 14  1  0  0  0  0
 54 15  1  0  0  0  0
 55 21  1  0  0  0  0
 55 31  1  0  0  0  0
 26 56  1  6  0  0  0
 58 46  1  0  0  0  0
 58 47  1  0  0  0  0
 58 48  2  0  0  0  0
 58 56  1  0  0  0  0
 59 49  1  0  0  0  0
 59 50  2  0  0  0  0
 59 53  1  0  0  0  0
 59 57  1  0  0  0  0
 60 51  1  0  0  0  0
 60 52  2  0  0  0  0
 60 54  1  0  0  0  0
 60 57  1  0  0  0  0
 61 12  1  0  0  0  0
 61 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060161

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@@H](C)[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H56N7O18P3S/c1-18(2)7-6-8-19(3)20(40)13-23(42)61-12-11-34-22(41)9-10-35-30(45)27(44)32(4,5)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)39-17-38-24-28(33)36-16-37-29(24)39/h16-21,25-27,31,40,43-44H,6-15H2,1-5H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/t19-,20-,21+,25-,26-,27-,31+/m1/s1

> <INCHI_KEY>
AGRBRZWAKOHMRQ-PWLNTODLSA-N

> <FORMULA>
C32H56N7O18P3S

> <MOLECULAR_WEIGHT>
951.809

> <EXACT_MASS>
951.261538249

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
89.62064901326364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R,4R)-3-hydroxy-4,8-dimethylnonanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-3.7820239891934238

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.902414056279337

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206381885273095

> <JCHEM_PKA_STRONGEST_BASIC>
4.924649832506585

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
216.02000000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3R,4R)-3-hydroxy-4,8-dimethylnonanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060161
     RDKit          3D
3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   15.0680    2.2538   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0537    0.8157   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3578    0.8209    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6572    0.2655   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6876    1.1082    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2618    0.6243    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   -0.7761    0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3563   -0.9741    2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926   -1.1416    0.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2579   -1.0577   -0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6507   -0.3365    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -0.7555    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -0.1821    1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -2.0573   -0.0812 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -2.2760   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -1.1000   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.0919   -0.4850 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    1.3065   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    2.1937    0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    1.9320   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    1.2522   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    1.1408   -2.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    0.9661   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.7453    0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.9870   -1.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6075    1.2961   -2.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -0.3489   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.4820   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.6833    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -0.2090   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -1.4243   -0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861   -1.3962   -0.6288 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8979   -1.4185   -2.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    0.0263   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -2.7553    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807   -2.5659    0.6856 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3746   -3.9737    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -1.9362    2.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568   -1.6880   -0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4229   -0.6465    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2963    0.1344   -0.6615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8890    1.1420    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1824    1.3125   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9918    1.5764    0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6276    1.3081    2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6163    1.6835    2.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6303    2.1970    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8597    2.7222    2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2794    2.8015    3.9743 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6447    3.1570    1.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2274    3.0756    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0247    2.5620   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2099    2.1169    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6314    0.0812   -1.0240 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5677   -0.5754   -0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3769   -0.7521   -1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4782   -1.9535   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4262   -3.2987   -1.5029 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.3348   -3.2186   -2.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8813   -3.5454   -2.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0917   -4.6568   -0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9426    2.9820    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9808    2.4477   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    2.4307   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7607    0.1895   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7607    0.0062    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4542    0.7277    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0834    1.8255    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4255    0.4122   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -0.8073   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    1.2051    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7147    2.1367    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5931    1.3783    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0713    0.6169   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6390   -1.4626    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3376   -1.5286    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5065   -0.0542    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343   -1.6902    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437   -2.2275    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637   -0.2784   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -0.5433    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7627    0.7554    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -2.2733    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -3.2411   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217   -1.1012   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -1.3324   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    2.4220    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    3.0181   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    2.0299   -2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    1.8541   -3.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.2307   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.2133    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.7540   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    2.1352   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -1.1692   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -2.3361   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.8657   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.1999    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.5029    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -1.0905    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    0.5536   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -0.0157   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    0.6612   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0918   -2.5528    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8021   -0.0099    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1468   -1.1494    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7156    0.6370   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2112    2.2202   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6621    0.8530    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1821    2.3790    4.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7141    3.2764    4.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8544    3.4232   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0400    0.3649   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1006   -1.2483    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2622   -0.9946   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6189   -3.6236   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8020   -5.3260   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 43 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
 56 41  1  0
 53 44  1  0
 53 47  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  6 74  1  0
  7 75  1  6
  8 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  1
 10 80  1  0
 11 81  1  0
 11 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 19 87  1  0
 20 88  1  0
 20 89  1  0
 21 90  1  0
 21 91  1  0
 24 92  1  0
 25 93  1  1
 26 94  1  0
 28 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 34103  1  0
 38104  1  0
 40105  1  0
 40106  1  0
 41107  1  6
 43108  1  6
 45109  1  0
 49110  1  0
 49111  1  0
 51112  1  0
 54113  1  6
 55114  1  0
 56115  1  6
 60116  1  0
 61117  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.884  38.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.450  35.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.785  35.981   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.663  39.831   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.583  39.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.117  37.521   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.784  38.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.451  38.291   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.788  38.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.122  37.521   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.787  37.521   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.453  38.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.452  37.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.124  48.301   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.123  41.371   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.910  52.371   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.981  53.663   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.450  37.521   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.785  37.521   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.118  38.291   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.457  49.071   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.454  37.521   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.786  38.291   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.418  54.181   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.895  49.589   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.864  48.444   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.123  38.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.825  54.808   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.257  52.650   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.789  37.521   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.125  50.923   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.123  39.831   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      33.986  56.339   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      15.121  38.291   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      20.455  38.291   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      35.071  53.902   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      33.503  51.744   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      31.011  54.808   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      30.751  52.329   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       7.118  39.831   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.454  35.981   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.786  39.831   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      32.426  49.428   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      24.456  37.521   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      21.789  35.981   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      28.010  47.052   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      30.070  44.763   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      27.895  44.877   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      26.560  44.657   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      25.020  47.324   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      25.996  43.681   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      22.916  43.681   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      27.124  46.761   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      24.456  42.141   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      28.618  50.602   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      30.184  46.938   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      24.456  45.221   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0      29.040  45.908   0.000  0.00  0.00           P+0
HETATM   59  P   UNK     0      25.790  45.991   0.000  0.00  0.00           P+0
HETATM   60  P   UNK     0      24.456  43.681   0.000  0.00  0.00           P+0
HETATM   61  S   UNK     0      11.120  37.521   0.000  0.00  0.00           S+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   32                                                            
CONECT    5   32                                                            
CONECT    6    7    8                                                       
CONECT    7    6   18                                                       
CONECT    8    6   19                                                       
CONECT    9   10   22                                                       
CONECT   10    9   35                                                       
CONECT   11   12   34                                                       
CONECT   12   11   61                                                       
CONECT   13   20   23                                                       
CONECT   14   21   53                                                       
CONECT   15   32   54                                                       
CONECT   16   36   37                                                       
CONECT   17   38   39                                                       
CONECT   18    1    2    7                                                  
CONECT   19    3    8   20                                                  
CONECT   20   13   19   40                                                  
CONECT   21   14   26   55                                                  
CONECT   22    9   34   41                                                  
CONECT   23   13   42   61                                                  
CONECT   24   28   29   38                                                  
CONECT   25   26   31   43                                                  
CONECT   26   21   25   56                                                  
CONECT   27   30   32   44                                                  
CONECT   28   24   33   36                                                  
CONECT   29   24   37   39                                                  
CONECT   30   27   35   45                                                  
CONECT   31   25   39   55                                                  
CONECT   32    4    5   15   27                                             
CONECT   33   28                                                            
CONECT   34   11   22                                                       
CONECT   35   10   30                                                       
CONECT   36   16   28                                                       
CONECT   37   16   29                                                       
CONECT   38   17   24                                                       
CONECT   39   17   29   31                                                  
CONECT   40   20                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   25                                                            
CONECT   44   27                                                            
CONECT   45   30                                                            
CONECT   46   58                                                            
CONECT   47   58                                                            
CONECT   48   58                                                            
CONECT   49   59                                                            
CONECT   50   59                                                            
CONECT   51   60                                                            
CONECT   52   60                                                            
CONECT   53   14   59                                                       
CONECT   54   15   60                                                       
CONECT   55   21   31                                                       
CONECT   56   26   58                                                       
CONECT   57   59   60                                                       
CONECT   58   46   47   48   56                                             
CONECT   59   49   50   53   57                                             
CONECT   60   51   52   54   57                                             
CONECT   61   12   23                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

COMPND    HMDB0060161
HETATM    1  C1  UNL     1      15.068   2.254  -0.649  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.054   0.816  -0.121  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.358   0.821   1.374  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.657   0.265  -0.317  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.688   1.108   0.445  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.262   0.624   0.292  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.040  -0.776   0.766  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.356  -0.974   2.222  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.593  -1.142   0.535  1.00  0.00           C  
HETATM   10  O1  UNL     1       9.258  -1.058  -0.821  1.00  0.00           O  
HETATM   11  C10 UNL     1       8.651  -0.336   1.371  1.00  0.00           C  
HETATM   12  C11 UNL     1       7.242  -0.756   1.081  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.332  -0.182   1.662  1.00  0.00           O  
HETATM   14  S1  UNL     1       6.957  -2.057  -0.081  1.00  0.00           S  
HETATM   15  C12 UNL     1       5.214  -2.276  -0.399  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.659  -1.100  -1.194  1.00  0.00           C  
HETATM   17  N1  UNL     1       4.807   0.092  -0.485  1.00  0.00           N  
HETATM   18  C14 UNL     1       4.638   1.306  -0.717  1.00  0.00           C  
HETATM   19  O3  UNL     1       4.936   2.194   0.368  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.181   1.932  -1.949  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.085   1.252  -2.719  1.00  0.00           C  
HETATM   22  N2  UNL     1       1.909   1.141  -2.036  1.00  0.00           N  
HETATM   23  C17 UNL     1       1.278   0.966  -1.013  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.907   0.745   0.225  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.227   0.987  -1.072  1.00  0.00           C  
HETATM   26  O5  UNL     1      -0.608   1.296  -2.368  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.822  -0.349  -0.671  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.381  -1.482  -1.551  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.566  -0.683   0.768  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.336  -0.209  -0.847  1.00  0.00           C  
HETATM   31  O6  UNL     1      -2.901  -1.424  -0.487  1.00  0.00           O  
HETATM   32  P1  UNL     1      -4.586  -1.396  -0.629  1.00  0.00           P  
HETATM   33  O7  UNL     1      -4.898  -1.418  -2.127  1.00  0.00           O  
HETATM   34  O8  UNL     1      -5.233   0.026  -0.023  1.00  0.00           O  
HETATM   35  O9  UNL     1      -5.200  -2.755   0.142  1.00  0.00           O  
HETATM   36  P2  UNL     1      -6.781  -2.566   0.686  1.00  0.00           P  
HETATM   37  O10 UNL     1      -7.375  -3.974   0.785  1.00  0.00           O  
HETATM   38  O11 UNL     1      -6.737  -1.936   2.245  1.00  0.00           O  
HETATM   39  O12 UNL     1      -7.757  -1.688  -0.341  1.00  0.00           O  
HETATM   40  C23 UNL     1      -8.423  -0.646   0.296  1.00  0.00           C  
HETATM   41  C24 UNL     1      -9.296   0.134  -0.662  1.00  0.00           C  
HETATM   42  O13 UNL     1      -9.889   1.142   0.093  1.00  0.00           O  
HETATM   43  C25 UNL     1     -11.182   1.313  -0.316  1.00  0.00           C  
HETATM   44  N3  UNL     1     -11.992   1.576   0.879  1.00  0.00           N  
HETATM   45  C26 UNL     1     -11.628   1.308   2.155  1.00  0.00           C  
HETATM   46  N4  UNL     1     -12.616   1.683   2.995  1.00  0.00           N  
HETATM   47  C27 UNL     1     -13.630   2.197   2.285  1.00  0.00           C  
HETATM   48  C28 UNL     1     -14.860   2.722   2.618  1.00  0.00           C  
HETATM   49  N5  UNL     1     -15.279   2.801   3.974  1.00  0.00           N  
HETATM   50  N6  UNL     1     -15.645   3.157   1.614  1.00  0.00           N  
HETATM   51  C29 UNL     1     -15.227   3.076   0.317  1.00  0.00           C  
HETATM   52  N7  UNL     1     -14.025   2.562  -0.010  1.00  0.00           N  
HETATM   53  C30 UNL     1     -13.210   2.117   0.958  1.00  0.00           C  
HETATM   54  C31 UNL     1     -11.631   0.081  -1.024  1.00  0.00           C  
HETATM   55  O14 UNL     1     -12.568  -0.575  -0.237  1.00  0.00           O  
HETATM   56  C32 UNL     1     -10.377  -0.752  -1.176  1.00  0.00           C  
HETATM   57  O15 UNL     1     -10.478  -1.954  -0.500  1.00  0.00           O  
HETATM   58  P3  UNL     1     -10.426  -3.299  -1.503  1.00  0.00           P  
HETATM   59  O16 UNL     1      -9.335  -3.219  -2.541  1.00  0.00           O  
HETATM   60  O17 UNL     1     -11.881  -3.545  -2.324  1.00  0.00           O  
HETATM   61  O18 UNL     1     -10.092  -4.657  -0.533  1.00  0.00           O  
HETATM   62  H1  UNL     1      14.943   2.982   0.176  1.00  0.00           H  
HETATM   63  H2  UNL     1      15.981   2.448  -1.264  1.00  0.00           H  
HETATM   64  H3  UNL     1      14.201   2.431  -1.340  1.00  0.00           H  
HETATM   65  H4  UNL     1      15.761   0.190  -0.686  1.00  0.00           H  
HETATM   66  H5  UNL     1      14.761   0.006   1.839  1.00  0.00           H  
HETATM   67  H6  UNL     1      16.454   0.728   1.572  1.00  0.00           H  
HETATM   68  H7  UNL     1      15.083   1.826   1.806  1.00  0.00           H  
HETATM   69  H8  UNL     1      13.426   0.412  -1.408  1.00  0.00           H  
HETATM   70  H9  UNL     1      13.591  -0.807  -0.101  1.00  0.00           H  
HETATM   71  H10 UNL     1      12.970   1.205   1.530  1.00  0.00           H  
HETATM   72  H11 UNL     1      12.715   2.137   0.029  1.00  0.00           H  
HETATM   73  H12 UNL     1      10.593   1.378   0.704  1.00  0.00           H  
HETATM   74  H13 UNL     1      11.071   0.617  -0.821  1.00  0.00           H  
HETATM   75  H14 UNL     1      11.639  -1.463   0.126  1.00  0.00           H  
HETATM   76  H15 UNL     1      12.338  -1.529   2.269  1.00  0.00           H  
HETATM   77  H16 UNL     1      11.507  -0.054   2.791  1.00  0.00           H  
HETATM   78  H17 UNL     1      10.634  -1.690   2.715  1.00  0.00           H  
HETATM   79  H18 UNL     1       9.444  -2.227   0.794  1.00  0.00           H  
HETATM   80  H19 UNL     1       8.664  -0.278  -1.018  1.00  0.00           H  
HETATM   81  H20 UNL     1       8.821  -0.543   2.465  1.00  0.00           H  
HETATM   82  H21 UNL     1       8.763   0.755   1.275  1.00  0.00           H  
HETATM   83  H22 UNL     1       4.625  -2.273   0.564  1.00  0.00           H  
HETATM   84  H23 UNL     1       4.973  -3.241  -0.890  1.00  0.00           H  
HETATM   85  H24 UNL     1       5.122  -1.101  -2.214  1.00  0.00           H  
HETATM   86  H25 UNL     1       3.567  -1.332  -1.325  1.00  0.00           H  
HETATM   87  H26 UNL     1       4.166   2.422   0.993  1.00  0.00           H  
HETATM   88  H27 UNL     1       3.912   3.018  -1.779  1.00  0.00           H  
HETATM   89  H28 UNL     1       5.068   2.030  -2.658  1.00  0.00           H  
HETATM   90  H29 UNL     1       2.942   1.854  -3.689  1.00  0.00           H  
HETATM   91  H30 UNL     1       3.438   0.231  -3.068  1.00  0.00           H  
HETATM   92  H31 UNL     1       2.175  -0.213   0.453  1.00  0.00           H  
HETATM   93  H32 UNL     1      -0.662   1.754  -0.404  1.00  0.00           H  
HETATM   94  H33 UNL     1      -0.195   2.135  -2.656  1.00  0.00           H  
HETATM   95  H34 UNL     1       0.407  -1.169  -2.274  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.072  -2.336  -0.927  1.00  0.00           H  
HETATM   97  H36 UNL     1      -1.220  -1.866  -2.205  1.00  0.00           H  
HETATM   98  H37 UNL     1      -0.249   0.200   1.362  1.00  0.00           H  
HETATM   99  H38 UNL     1       0.184  -1.503   0.812  1.00  0.00           H  
HETATM  100  H39 UNL     1      -1.498  -1.090   1.249  1.00  0.00           H  
HETATM  101  H40 UNL     1      -2.758   0.554  -0.176  1.00  0.00           H  
HETATM  102  H41 UNL     1      -2.604  -0.016  -1.892  1.00  0.00           H  
HETATM  103  H42 UNL     1      -5.508   0.661  -0.733  1.00  0.00           H  
HETATM  104  H43 UNL     1      -7.092  -2.553   2.904  1.00  0.00           H  
HETATM  105  H44 UNL     1      -7.802  -0.010   0.923  1.00  0.00           H  
HETATM  106  H45 UNL     1      -9.147  -1.149   1.005  1.00  0.00           H  
HETATM  107  H46 UNL     1      -8.716   0.637  -1.463  1.00  0.00           H  
HETATM  108  H47 UNL     1     -11.211   2.220  -0.974  1.00  0.00           H  
HETATM  109  H48 UNL     1     -10.662   0.853   2.416  1.00  0.00           H  
HETATM  110  H49 UNL     1     -16.182   2.379   4.276  1.00  0.00           H  
HETATM  111  H50 UNL     1     -14.714   3.276   4.714  1.00  0.00           H  
HETATM  112  H51 UNL     1     -15.854   3.423  -0.492  1.00  0.00           H  
HETATM  113  H52 UNL     1     -12.040   0.365  -2.018  1.00  0.00           H  
HETATM  114  H53 UNL     1     -12.101  -1.248   0.292  1.00  0.00           H  
HETATM  115  H54 UNL     1     -10.262  -0.995  -2.264  1.00  0.00           H  
HETATM  116  H55 UNL     1     -12.619  -3.624  -1.675  1.00  0.00           H  
HETATM  117  H56 UNL     1     -10.802  -5.326  -0.653  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    4   65
CONECT    3   66   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8    9   75
CONECT    8   76   77   78
CONECT    9   10   11   79
CONECT   10   80
CONECT   11   12   81   82
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   87
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23   23
CONECT   23   24   25
CONECT   24   92
CONECT   25   26   27   93
CONECT   26   94
CONECT   27   28   29   30
CONECT   28   95   96   97
CONECT   29   98   99  100
CONECT   30   31  101  102
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  103
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  104
CONECT   39   40
CONECT   40   41  105  106
CONECT   41   42   56  107
CONECT   42   43
CONECT   43   44   54  108
CONECT   44   45   53
CONECT   45   46   46  109
CONECT   46   47
CONECT   47   48   48   53
CONECT   48   49   50
CONECT   49  110  111
CONECT   50   51   51
CONECT   51   52  112
CONECT   52   53   53
CONECT   54   55   56  113
CONECT   55  114
CONECT   56   57  115
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  116
CONECT   61  117
END

HMDB0060161
     RDKit          3D
3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA
117119  0  0  0  0  0  0  0  0999 V2000
   15.0680    2.2538   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0537    0.8157   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3578    0.8209    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6572    0.2655   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6876    1.1082    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2618    0.6243    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396   -0.7761    0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3563   -0.9741    2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926   -1.1416    0.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2579   -1.0577   -0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6507   -0.3365    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -0.7555    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -0.1821    1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -2.0573   -0.0812 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -2.2760   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -1.1000   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.0919   -0.4850 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    1.3065   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    2.1937    0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    1.9320   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    1.2522   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    1.1408   -2.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    0.9661   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.7453    0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.9870   -1.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6075    1.2961   -2.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -0.3489   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.4820   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.6833    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -0.2090   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -1.4243   -0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861   -1.3962   -0.6288 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8979   -1.4185   -2.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    0.0263   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -2.7553    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807   -2.5659    0.6856 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3746   -3.9737    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370   -1.9362    2.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568   -1.6880   -0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4229   -0.6465    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2963    0.1344   -0.6615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8890    1.1420    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1824    1.3125   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9918    1.5764    0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6276    1.3081    2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6163    1.6835    2.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6303    2.1970    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8597    2.7222    2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2794    2.8015    3.9743 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6447    3.1570    1.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2274    3.0756    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0247    2.5620   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2099    2.1169    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6314    0.0812   -1.0240 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5677   -0.5754   -0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3769   -0.7521   -1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4782   -1.9535   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4262   -3.2987   -1.5029 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.3348   -3.2186   -2.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8813   -3.5454   -2.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0917   -4.6568   -0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9426    2.9820    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9808    2.4477   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    2.4307   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7607    0.1895   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7607    0.0062    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4542    0.7277    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0834    1.8255    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4255    0.4122   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -0.8073   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    1.2051    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7147    2.1367    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5931    1.3783    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0713    0.6169   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6390   -1.4626    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3376   -1.5286    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5065   -0.0542    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343   -1.6902    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437   -2.2275    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637   -0.2784   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -0.5433    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7627    0.7554    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -2.2733    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -3.2411   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217   -1.1012   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -1.3324   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    2.4220    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    3.0181   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    2.0299   -2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    1.8541   -3.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.2307   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.2133    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.7540   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    2.1352   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -1.1692   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -2.3361   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.8657   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.1999    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.5029    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -1.0905    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    0.5536   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -0.0157   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    0.6612   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0918   -2.5528    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8021   -0.0099    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1468   -1.1494    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7156    0.6370   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2112    2.2202   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6621    0.8530    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1821    2.3790    4.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7141    3.2764    4.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8544    3.4232   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0400    0.3649   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1006   -1.2483    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2622   -0.9946   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6189   -3.6236   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8020   -5.3260   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 43 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
 56 41  1  0
 53 44  1  0
 53 47  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  0
  5 72  1  0
  6 73  1  0
  6 74  1  0
  7 75  1  6
  8 76  1  0
  8 77  1  0
  8 78  1  0
  9 79  1  1
 10 80  1  0
 11 81  1  0
 11 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 19 87  1  0
 20 88  1  0
 20 89  1  0
 21 90  1  0
 21 91  1  0
 24 92  1  0
 25 93  1  1
 26 94  1  0
 28 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 34103  1  0
 38104  1  0
 40105  1  0
 40106  1  0
 41107  1  6
 43108  1  6
 45109  1  0
 49110  1  0
 49111  1  0
 51112  1  0
 54113  1  6
 55114  1  0
 56115  1  6
 60116  1  0
 61117  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₅₆N₇O₁₈P₃S

Average Molecular Weight

951.809

Monoisotopic Molecular Weight

951.261538249

IUPAC Name

(2S)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R,4R)-3-hydroxy-4,8-dimethylnonanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

Traditional Name

(2S)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3R,4R)-3-hydroxy-4,8-dimethylnonanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C32H56N7O18P3S/c1-18(2)7-6-8-19(3)20(40)13-23(42)61-12-11-34-22(41)9-10-35-30(45)27(44)32(4,5)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)39-17-38-24-28(33)36-16-37-29(24)39/h16-21,25-27,31,40,43-44H,6-15H2,1-5H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/t19-,20-,21+,25-,26-,27-,31+/m1/s1

InChI Key

AGRBRZWAKOHMRQ-PWLNTODLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060161)

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
Water Solubility	5.79 g/L	ALOGPS
logP	0.59	ALOGPS
logP	-3.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.92	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	390.84 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	216.02 m³·mol⁻¹	ChemAxon
Polarizability	89.62 Å³	ChemAxon
Number of Rings	3	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-2H]-	296.077	30932474
DeepCCS	[M+Na]+	270.698	30932474
AllCCS	[M+H]+	280.3	32859911
AllCCS	[M+H-H2O]+	280.9	32859911
AllCCS	[M+NH4]+	279.7	32859911
AllCCS	[M+Na]+	279.5	32859911
AllCCS	[M-H]-	276.5	32859911
AllCCS	[M+Na-2H]-	282.0	32859911
AllCCS	[M+HCOO]-	288.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA 10V, Positive-QTOF	splash10-0019-1945100203-3f15714dfd4b8d56f15c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA 20V, Positive-QTOF	splash10-000i-0942200000-7aa660195aec30009b56	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA 40V, Positive-QTOF	splash10-000i-1922000000-a6e9d3a799f3a806e16b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA 10V, Negative-QTOF	splash10-001i-2901021304-017b46333499fb19418e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA 20V, Negative-QTOF	splash10-001i-3900201001-bd6887d0ae19d2e206da	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-42bdf21fe065b9d7b984	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769857

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA (HMDB0060161)

MOL for HMDB0060161 (3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA)

3D MOL for HMDB0060161 (3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA)

3D SDF for HMDB0060161 (3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA)

3D-SDF for HMDB0060161 (3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA)

PDB for HMDB0060161 (3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA)

3D PDB for HMDB0060161 (3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA)

SMILES for HMDB0060161 (3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA)

INCHI for HMDB0060161 (3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA)

Structure for HMDB0060161 (3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA)

3D Structure for HMDB0060161 (3(S)-Hydroxy-4(R),8-dimethyl-nonanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra