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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:27:17 UTC

Update Date

2022-11-30 19:24:24 UTC

HMDB ID

HMDB0112132

Secondary Accession Numbers

None

Metabolite Identification

Common Name

FAHFA(18:0/11-O-18:0)

Description

Branched fatty acid esters of hydroxy fatty acids (FAHFAs) are endogenous lipids found in adipose tissue and serum that correlate with insulin sensitivity and are reduced in insulin-resistant humans. Structurally, they are characterized by a branched ester linkage between a fatty acid and a hydroxy-fatty acid. Different positions of the branched ester on the hydroxy fatty acid results in different isomers. FAHFA(18:0/11-O-18:0), in particular, is formed from the condensation of the carboxy group of stearic acid with the hydroxy group of 11-hydroxyoctadecanoic acid. It is alternatively named 11-SAHSA since it is the 11-hydroxy isomer of the SAHSA (stearic acid-hydroxystearic acid) family.

Structure

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


  Mrv1652309081718272D          

 40 39  0  0  0  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289  -10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 35  2  0  0  0  0
 38 35  1  0  0  0  0
 39 36  2  0  0  0  0
 40 34  1  0  0  0  0
 40 36  1  0  0  0  0
M  END

HMDB0112132
     RDKit          3D
FAHFA(18:0/11-O-18:0)
110109  0  0  0  0  0  0  0  0999 V2000
   10.5776    0.0618    3.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1882   -0.4344    2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7851    0.0306    2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -0.4575    2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142   -1.8999    3.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -2.8141    2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -2.7532    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -1.5830    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -1.3647   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -0.2198   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.0694   -2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.0229   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.2746   -2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -0.8138   -3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -0.8244   -4.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    0.2759   -5.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    1.6271   -4.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    1.5793   -4.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    1.9359   -5.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    1.1738   -3.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    1.1619   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    2.1090   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    2.5168   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    3.1291   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    3.4295   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321    4.3687    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1254    4.6509    1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    5.2601    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -0.2867   -2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -0.9433   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -0.6823   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   -1.0276    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.7135    1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975   -1.4919    1.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.9540    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6693   -3.7176    2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5631   -3.5346    3.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326   -2.2150    3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1424   -1.6258    4.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7256   -1.5054    2.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4095    1.1390    3.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562   -0.1427    3.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950   -0.4091    4.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151   -1.5080    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8613    0.0866    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8271    1.1519    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5674   -0.2238    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -0.0341    4.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196    0.0846    2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -2.0289    4.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042   -2.3169    3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294   -3.8940    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254   -2.7811    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -3.6540    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -2.9071    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -1.8587    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587   -0.6766    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837   -2.3147   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -1.4773   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445    0.7616   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478   -0.2017   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    0.7919   -2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -0.9704   -2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -0.8833   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    0.9052   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    1.2659   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    0.2988   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -1.8093   -2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -0.8814   -4.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -1.7831   -5.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -1.0048   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2614    2.2034   -4.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    2.2373   -5.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0952   -2.0363    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 36106  1  0
 36107  1  0
 37108  1  0
 37109  1  0
 40110  1  0
M  END


  Mrv1652309081718272D          

 40 39  0  0  0  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289  -10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 35  2  0  0  0  0
 38 35  1  0  0  0  0
 39 36  2  0  0  0  0
 40 34  1  0  0  0  0
 40 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112132

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H70O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-25-29-33-36(39)40-34(30-26-22-8-6-4-2)31-27-23-19-18-20-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)

> <INCHI_KEY>
NYMRYXUNFHXRMB-UHFFFAOYSA-N

> <FORMULA>
C36H70O4

> <MOLECULAR_WEIGHT>
566.952

> <EXACT_MASS>
566.527410734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.15097750872947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(octadecanoyloxy)octadecanoic acid

> <ALOGPS_LOGP>
10.19

> <JCHEM_LOGP>
13.569192812999999

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520196552290034

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041497883564311

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
170.74850000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(octadecanoyloxy)octadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112132
     RDKit          3D
FAHFA(18:0/11-O-18:0)
110109  0  0  0  0  0  0  0  0999 V2000
   10.5776    0.0618    3.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1882   -0.4344    2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7851    0.0306    2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -0.4575    2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142   -1.8999    3.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -2.8141    2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -2.7532    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -1.5830    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -1.3647   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -0.2198   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.0694   -2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.0229   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.2746   -2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -0.8138   -3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -0.8244   -4.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    0.2759   -5.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    1.6271   -4.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    1.5793   -4.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    1.9359   -5.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    1.1738   -3.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    1.1619   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    2.1090   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    2.5168   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    3.1291   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    3.4295   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321    4.3687    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1254    4.6509    1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    5.2601    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -0.2867   -2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -0.9433   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -0.6823   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   -1.0276    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.7135    1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975   -1.4919    1.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.9540    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6693   -3.7176    2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5631   -3.5346    3.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326   -2.2150    3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1424   -1.6258    4.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7256   -1.5054    2.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4095    1.1390    3.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562   -0.1427    3.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950   -0.4091    4.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151   -1.5080    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8613    0.0866    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8271    1.1519    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5674   -0.2238    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -0.0341    4.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196    0.0846    2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -2.0289    4.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042   -2.3169    3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294   -3.8940    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254   -2.7811    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -3.6540    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -2.9071    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -1.8587    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587   -0.6766    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837   -2.3147   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -1.4773   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445    0.7616   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478   -0.2017   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211    0.7919   -2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -0.9704   -2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -0.8833   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    0.9052   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    1.2659   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    0.2988   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -1.8093   -2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -0.8814   -4.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -1.7831   -5.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -1.0048   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.4431   -6.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -0.0259   -6.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    2.2034   -4.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    2.2373   -5.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    1.5600   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963    3.0592   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    1.6855   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    1.7863    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    3.4515    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9715    2.4592   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    4.0857   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470    2.4475    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    3.7748   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922    5.3430    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    3.9352    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    5.3571    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612    3.6688    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9911    6.0555    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    4.4360    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9921    5.7613    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5595   -0.9143   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -2.0779   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599   -1.4289   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737    0.2716   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -0.4024    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -2.0794    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347   -1.0768    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    0.3584    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -1.2008    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0253   -1.1777    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7905   -3.3177    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2604   -3.3326    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -4.8009    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4324   -4.2484    3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0849   -3.9274    4.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0952   -2.0363    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 21 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 36106  1  0
 36107  1  0
 37108  1  0
 37109  1  0
 40110  1  0
M  END

HEADER    PROTEIN                                 08-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-17         0                                  
HETATM    1  C   UNK     0      18.686  -9.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.027 -19.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.020 -10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      48.027 -17.599   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.354  -9.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.694 -16.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.687 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.694 -15.289   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.021  -9.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.355 -10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.688  -9.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.022 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.356  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.689 -10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.023  -9.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.357 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.690  -9.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.695  -9.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.361 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.028 -10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.024 -10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.360 -14.519   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.027  -9.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.362  -9.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.358  -9.899   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.360 -12.979   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.694 -10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      54.696 -10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.692 -10.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.026 -12.209   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.360  -9.899   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      56.029  -9.899   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.025  -9.899   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      44.026 -10.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      57.363 -10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.359 -10.669   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      58.697  -9.899   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      57.363 -12.209   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      41.359 -12.209   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      42.693  -9.899   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   22                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   21                                                       
CONECT   18   19   20                                                       
CONECT   19   18   23                                                       
CONECT   20   18   24                                                       
CONECT   21   17   25                                                       
CONECT   22    8   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33                                                       
CONECT   30   26   34                                                       
CONECT   31   27   34                                                       
CONECT   32   28   35                                                       
CONECT   33   29   36                                                       
CONECT   34   30   31   40                                                  
CONECT   35   32   37   38                                                  
CONECT   36   33   39   40                                                  
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   36                                                            
CONECT   40   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0112132
HETATM    1  C1  UNL     1      10.578   0.062   3.737  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.188  -0.434   2.375  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.785   0.031   2.017  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.761  -0.457   2.984  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.614  -1.900   3.162  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.186  -2.814   2.102  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.844  -2.753   1.518  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.383  -1.583   0.719  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.175  -1.365  -0.519  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.911  -0.220  -1.390  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.658  -0.069  -2.148  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.369   0.023  -1.460  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.211   0.275  -2.500  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.164  -0.814  -3.480  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.090  -0.824  -4.487  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.935   0.276  -5.434  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.530   1.627  -4.959  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.824   1.579  -4.297  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.801   1.936  -5.019  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.964   1.174  -3.016  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.388   1.162  -2.477  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.204   2.109  -1.358  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.291   2.517  -0.465  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.501   3.129  -1.100  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.544   3.430  -0.061  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.032   4.369   0.971  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.125   4.651   1.996  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.299   5.260   1.290  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.557  -0.287  -2.276  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.791  -0.943  -1.874  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.472  -0.682  -0.595  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.581  -1.028   0.574  1.00  0.00           C  
HETATM   33  C31 UNL     1      -4.288  -0.713   1.885  1.00  0.00           C  
HETATM   34  C32 UNL     1      -5.597  -1.492   1.990  1.00  0.00           C  
HETATM   35  C33 UNL     1      -5.391  -2.954   1.975  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.669  -3.718   2.007  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.563  -3.535   3.167  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.133  -2.215   3.403  1.00  0.00           C  
HETATM   39  O3  UNL     1      -8.142  -1.626   4.519  1.00  0.00           O  
HETATM   40  O4  UNL     1      -8.726  -1.505   2.353  1.00  0.00           O  
HETATM   41  H1  UNL     1      10.409   1.139   3.795  1.00  0.00           H  
HETATM   42  H2  UNL     1      11.656  -0.143   3.926  1.00  0.00           H  
HETATM   43  H3  UNL     1       9.995  -0.409   4.547  1.00  0.00           H  
HETATM   44  H4  UNL     1      10.315  -1.508   2.248  1.00  0.00           H  
HETATM   45  H5  UNL     1      10.861   0.087   1.638  1.00  0.00           H  
HETATM   46  H6  UNL     1       8.827   1.152   2.145  1.00  0.00           H  
HETATM   47  H7  UNL     1       8.567  -0.224   0.993  1.00  0.00           H  
HETATM   48  H8  UNL     1       8.056  -0.034   4.011  1.00  0.00           H  
HETATM   49  H9  UNL     1       6.820   0.085   2.768  1.00  0.00           H  
HETATM   50  H10 UNL     1       6.946  -2.029   4.095  1.00  0.00           H  
HETATM   51  H11 UNL     1       8.604  -2.317   3.581  1.00  0.00           H  
HETATM   52  H12 UNL     1       7.329  -3.894   2.450  1.00  0.00           H  
HETATM   53  H13 UNL     1       7.925  -2.781   1.230  1.00  0.00           H  
HETATM   54  H14 UNL     1       5.718  -3.654   0.849  1.00  0.00           H  
HETATM   55  H15 UNL     1       5.040  -2.907   2.319  1.00  0.00           H  
HETATM   56  H16 UNL     1       4.308  -1.859   0.437  1.00  0.00           H  
HETATM   57  H17 UNL     1       5.259  -0.677   1.325  1.00  0.00           H  
HETATM   58  H18 UNL     1       5.984  -2.315  -1.161  1.00  0.00           H  
HETATM   59  H19 UNL     1       7.272  -1.477  -0.291  1.00  0.00           H  
HETATM   60  H20 UNL     1       6.145   0.762  -0.821  1.00  0.00           H  
HETATM   61  H21 UNL     1       6.748  -0.202  -2.174  1.00  0.00           H  
HETATM   62  H22 UNL     1       4.821   0.792  -2.871  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.613  -0.970  -2.847  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.062  -0.883  -0.941  1.00  0.00           H  
HETATM   65  H25 UNL     1       3.333   0.905  -0.798  1.00  0.00           H  
HETATM   66  H26 UNL     1       2.483   1.266  -2.907  1.00  0.00           H  
HETATM   67  H27 UNL     1       1.319   0.299  -1.850  1.00  0.00           H  
HETATM   68  H28 UNL     1       2.193  -1.809  -2.912  1.00  0.00           H  
HETATM   69  H29 UNL     1       3.133  -0.881  -4.080  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.216  -1.783  -5.102  1.00  0.00           H  
HETATM   71  H31 UNL     1       0.121  -1.005  -3.904  1.00  0.00           H  
HETATM   72  H32 UNL     1       1.907   0.443  -6.009  1.00  0.00           H  
HETATM   73  H33 UNL     1       0.224  -0.026  -6.265  1.00  0.00           H  
HETATM   74  H34 UNL     1       1.261   2.203  -4.413  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.403   2.237  -5.940  1.00  0.00           H  
HETATM   76  H36 UNL     1      -2.972   1.560  -3.320  1.00  0.00           H  
HETATM   77  H37 UNL     1      -1.696   3.059  -1.727  1.00  0.00           H  
HETATM   78  H38 UNL     1      -1.371   1.685  -0.684  1.00  0.00           H  
HETATM   79  H39 UNL     1      -3.538   1.786   0.292  1.00  0.00           H  
HETATM   80  H40 UNL     1      -2.854   3.451   0.132  1.00  0.00           H  
HETATM   81  H41 UNL     1      -4.972   2.459  -1.864  1.00  0.00           H  
HETATM   82  H42 UNL     1      -4.273   4.086  -1.622  1.00  0.00           H  
HETATM   83  H43 UNL     1      -5.747   2.448   0.455  1.00  0.00           H  
HETATM   84  H44 UNL     1      -6.496   3.775  -0.532  1.00  0.00           H  
HETATM   85  H45 UNL     1      -4.692   5.343   0.578  1.00  0.00           H  
HETATM   86  H46 UNL     1      -4.150   3.935   1.535  1.00  0.00           H  
HETATM   87  H47 UNL     1      -5.692   5.357   2.725  1.00  0.00           H  
HETATM   88  H48 UNL     1      -6.361   3.669   2.454  1.00  0.00           H  
HETATM   89  H49 UNL     1      -6.991   6.056   0.586  1.00  0.00           H  
HETATM   90  H50 UNL     1      -7.868   4.436   0.790  1.00  0.00           H  
HETATM   91  H51 UNL     1      -7.992   5.761   2.031  1.00  0.00           H  
HETATM   92  H52 UNL     1      -2.198  -0.859  -3.219  1.00  0.00           H  
HETATM   93  H53 UNL     1      -1.730  -0.626  -1.548  1.00  0.00           H  
HETATM   94  H54 UNL     1      -4.560  -0.914  -2.739  1.00  0.00           H  
HETATM   95  H55 UNL     1      -3.517  -2.078  -1.821  1.00  0.00           H  
HETATM   96  H56 UNL     1      -5.360  -1.429  -0.593  1.00  0.00           H  
HETATM   97  H57 UNL     1      -4.974   0.272  -0.564  1.00  0.00           H  
HETATM   98  H58 UNL     1      -2.678  -0.402   0.531  1.00  0.00           H  
HETATM   99  H59 UNL     1      -3.276  -2.079   0.562  1.00  0.00           H  
HETATM  100  H60 UNL     1      -3.635  -1.077   2.695  1.00  0.00           H  
HETATM  101  H61 UNL     1      -4.438   0.358   2.005  1.00  0.00           H  
HETATM  102  H62 UNL     1      -6.297  -1.201   1.190  1.00  0.00           H  
HETATM  103  H63 UNL     1      -6.025  -1.178   2.959  1.00  0.00           H  
HETATM  104  H64 UNL     1      -4.839  -3.249   2.929  1.00  0.00           H  
HETATM  105  H65 UNL     1      -4.790  -3.318   1.107  1.00  0.00           H  
HETATM  106  H66 UNL     1      -7.260  -3.333   1.099  1.00  0.00           H  
HETATM  107  H67 UNL     1      -6.517  -4.801   1.747  1.00  0.00           H  
HETATM  108  H68 UNL     1      -8.432  -4.248   3.015  1.00  0.00           H  
HETATM  109  H69 UNL     1      -7.085  -3.927   4.124  1.00  0.00           H  
HETATM  110  H70 UNL     1      -9.095  -2.036   1.577  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   29   76
CONECT   22   23   77   78
CONECT   23   24   79   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   85   86
CONECT   27   28   87   88
CONECT   28   89   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37  106  107
CONECT   37   38  108  109
CONECT   38   39   39   40
CONECT   40  110
END

HMDB0112132
     RDKit          3D
FAHFA(18:0/11-O-18:0)
110109  0  0  0  0  0  0  0  0999 V2000
   10.5776    0.0618    3.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1882   -0.4344    2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7851    0.0306    2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -0.4575    2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142   -1.8999    3.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -2.8141    2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -2.7532    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -1.5830    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -1.3647   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -0.2198   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.0694   -2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.0229   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.2746   -2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -0.8138   -3.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -0.8244   -4.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    0.2759   -5.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    1.6271   -4.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-SAHSA	SMPDB, HMDB
11-[(1-oxooctadecyl)oxy]-octadecanoic acid	SMPDB, HMDB
11-(stearoyloxy)octadecanoic acid	SMPDB, HMDB
11-(stearoyloxy)stearic acid	SMPDB, HMDB
stearic acid-11-hydroxystearic acid	SMPDB, HMDB
FAHFA(18:0/11-O-18:0)	SMPDB

Chemical Formula

C₃₆H₇₀O₄

Average Molecular Weight

566.952

Monoisotopic Molecular Weight

566.527410734

IUPAC Name

11-(octadecanoyloxy)octadecanoic acid

Traditional Name

11-(octadecanoyloxy)octadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C36H70O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-25-29-33-36(39)40-34(30-26-22-8-6-4-2)31-27-23-19-18-20-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)

InChI Key

NYMRYXUNFHXRMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.19	ALOGPS
logP	13.57	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	170.75 m³·mol⁻¹	ChemAxon
Polarizability	77.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	246.866	31661259
DarkChem	[M-H]-	244.63	31661259
DeepCCS	[M+H]+	247.812	30932474
DeepCCS	[M-H]-	245.183	30932474
DeepCCS	[M-2H]-	279.871	30932474
DeepCCS	[M+Na]+	255.223	30932474
AllCCS	[M+H]+	266.3	32859911
AllCCS	[M+H-H2O]+	265.6	32859911
AllCCS	[M+NH4]+	266.9	32859911
AllCCS	[M+Na]+	267.1	32859911
AllCCS	[M-H]-	244.7	32859911
AllCCS	[M+Na-2H]-	248.1	32859911
AllCCS	[M+HCOO]-	252.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
FAHFA(18:0/11-O-18:0)	CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(O)=O	4858.1	Standard polar	33892256
FAHFA(18:0/11-O-18:0)	CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(O)=O	3799.8	Standard non polar	33892256
FAHFA(18:0/11-O-18:0)	CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(O)=O	4008.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
FAHFA(18:0/11-O-18:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)O[Si](C)(C)C	3972.6	Semi standard non polar	33892256
FAHFA(18:0/11-O-18:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	4326.1	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 - FAHFA(18:0/11-O-18:0) GC-MS (1 TMS) - 70eV, Positive	splash10-00ri-7294033000-fdbcda8f1140bae7921d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FAHFA(18:0/11-O-18:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-067u-7791330000-2baa626975cfeb78a3a3	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FAHFA(18:0/11-O-18:0) GC-MS ("FAHFA(18:0/11-O-18:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - FAHFA(18:0/11-O-18:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	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 - FAHFA(18:0/11-O-18:0) 10V, Positive-QTOF	splash10-00l2-0050090000-3636fdbce4ac41dccb1a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(18:0/11-O-18:0) 20V, Positive-QTOF	splash10-015j-1190020000-3fb179eb3b8d81e0dc67	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(18:0/11-O-18:0) 40V, Positive-QTOF	splash10-0076-5490000000-49a9bccb1600832af234	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(18:0/11-O-18:0) 10V, Negative-QTOF	splash10-014i-0040090000-37b68f160f96a137c792	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(18:0/11-O-18:0) 20V, Negative-QTOF	splash10-00l2-0090040000-45bcfc6e047840acc4b0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(18:0/11-O-18:0) 40V, Negative-QTOF	splash10-0a5d-5190000000-dfe367b18e69a81d8aca	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(18:0/11-O-18:0) 10V, Negative-QTOF	splash10-014i-0000090000-143671d6c91d192ee65d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(18:0/11-O-18:0) 20V, Negative-QTOF	splash10-014i-0000090000-143671d6c91d192ee65d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - FAHFA(18:0/11-O-18:0) 40V, Negative-QTOF	splash10-01ak-0090030000-8fb495e5da53ceb2d73a	2021-09-22	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

101527492

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

Yore MM, Syed I, Moraes-Vieira PM, Zhang T, Herman MA, Homan EA, Patel RT, Lee J, Chen S, Peroni OD, Dhaneshwar AS, Hammarstedt A, Smith U, McGraw TE, Saghatelian A, Kahn BB: Discovery of a class of endogenous mammalian lipids with anti-diabetic and anti-inflammatory effects. Cell. 2014 Oct 9;159(2):318-32. doi: 10.1016/j.cell.2014.09.035. [PubMed:25303528 ]
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 FAHFA(18:0/11-O-18:0) (HMDB0112132)

MOL for HMDB0112132 (FAHFA(18:0/11-O-18:0))

3D MOL for HMDB0112132 (FAHFA(18:0/11-O-18:0))

3D SDF for HMDB0112132 (FAHFA(18:0/11-O-18:0))

3D-SDF for HMDB0112132 (FAHFA(18:0/11-O-18:0))

PDB for HMDB0112132 (FAHFA(18:0/11-O-18:0))

3D PDB for HMDB0112132 (FAHFA(18:0/11-O-18:0))

SMILES for HMDB0112132 (FAHFA(18:0/11-O-18:0))

INCHI for HMDB0112132 (FAHFA(18:0/11-O-18:0))

Structure for HMDB0112132 (FAHFA(18:0/11-O-18:0))

3D Structure for HMDB0112132 (FAHFA(18:0/11-O-18:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra