MiMeDB: Showing metabocard for Carboceric acid (MMDBc0057207)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-09 20:29:57 UTC

Update Date

2022-11-09 20:29:57 UTC

Metabolite ID

MMDBc0057207

Metabolite Identification

Common Name

Carboceric acid

Description

Heptacosanoic acid, also known as C27:0 or carboceric acid, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a significant number of articles have been published on Heptacosanoic acid.

Structure

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

      
  Mrv1652301082022582D          

 29 28  0  0  0  0            999 V2000
   16.4854   -5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4883   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2028   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7738   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9173   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0593   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6318   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3449   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3463   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6304   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0607   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9159   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7752   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2014   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4898   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4869   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2042   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7724   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9187   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0580   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6332   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3434   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3477   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6290   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0622   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9145   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7766   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0002063
     RDKit          3D
Heptacosanoic acid
 83 82  0  0  0  0  0  0  0  0999 V2000
  -10.0093   -2.2534    3.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0935   -1.0188    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519   -1.2456    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -1.5949    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3300   -1.8384   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628   -0.6551   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -0.9849   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -1.3604   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.2349   -1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    1.0172   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.1207   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    1.7558   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    2.8842   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    2.3339   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    3.3064   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.7493   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    1.4655    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.8472    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.7875    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    1.1807    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    0.9152   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    0.4583   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313   -0.7973   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735   -0.7931    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827   -2.1952    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -2.1412    2.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934   -3.4413    3.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0822   -4.4162    2.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -3.6144    4.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9726   -2.4239    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456   -2.0914    4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7014   -3.1517    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6033   -0.1814    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1763   -0.7807    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6487   -0.4069    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9826   -2.1353    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4514   -0.7633    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8638   -2.5043    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -2.0895    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7389   -2.7251   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8522    0.2163   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103   -0.3054   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537   -0.1505   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757   -1.8681   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.5595   -3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889   -2.2505   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -0.0754   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -0.5222   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.8615   -3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    1.3196   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    2.3487   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    3.0153   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    0.8724   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.5334   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    3.8292   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    3.0381   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    2.0678   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    1.3960   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    4.3227   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    3.3476    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    2.5726   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    3.4894   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.7151   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    1.5717    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    0.4880   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.0479    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    2.1553    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    2.7025   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702    1.8981    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.2348    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    0.1462   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    1.8514   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663    0.3465   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455    1.3260   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121   -1.6592   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3686   -1.1524   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -0.5299    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0578    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080   -2.4456    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -2.9151    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373   -1.3237    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -1.8574    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -3.9286    4.9501 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  1  0
 19 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  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 29 83  1  0
M  END

      
  Mrv1652301082022582D          

 29 28  0  0  0  0            999 V2000
   16.4854   -5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4883   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2028   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7738   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9173   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0593   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6318   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3449   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3463   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6304   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0607   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9159   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7752   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2014   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4898   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4869   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2042   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7724   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9187   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0580   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6332   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3434   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3477   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6290   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0622   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9145   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7766   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057207

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)

> <INCHI_KEY>
VXZBFBRLRNDJCS-UHFFFAOYSA-N

> <FORMULA>
C27H54O2

> <MOLECULAR_WEIGHT>
410.7165

> <EXACT_MASS>
410.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.005295074211155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosanoic acid

> <ALOGPS_LOGP>
9.98

> <JCHEM_LOGP>
11.146838092666666

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.69459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002063
     RDKit          3D
Heptacosanoic acid
 83 82  0  0  0  0  0  0  0  0999 V2000
  -10.0093   -2.2534    3.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0935   -1.0188    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519   -1.2456    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -1.5949    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3300   -1.8384   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628   -0.6551   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -0.9849   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -1.3604   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.2349   -1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    1.0172   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.1207   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    1.7558   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    2.8842   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    2.3339   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    3.3064   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.7493   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    1.4655    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.8472    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.7875    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    1.1807    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    0.9152   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    0.4583   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313   -0.7973   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735   -0.7931    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827   -2.1952    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -2.1412    2.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934   -3.4413    3.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0822   -4.4162    2.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -3.6144    4.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9726   -2.4239    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456   -2.0914    4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7014   -3.1517    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6033   -0.1814    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1763   -0.7807    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6487   -0.4069    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9826   -2.1353    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4514   -0.7633    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8638   -2.5043    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -2.0895    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7389   -2.7251   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8522    0.2163   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103   -0.3054   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537   -0.1505   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757   -1.8681   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.5595   -3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889   -2.2505   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -0.0754   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -0.5222   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.8615   -3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    1.3196   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    2.3487   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    3.0153   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    0.8724   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.5334   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    3.8292   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    3.0381   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    2.0678   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    1.3960   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    4.3227   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    3.3476    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    2.5726   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    3.4894   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.7151   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    1.5717    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    0.4880   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.0479    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    2.1553    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    2.7025   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702    1.8981    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.2348    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    0.1462   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    1.8514   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663    0.3465   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455    1.3260   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121   -1.6592   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3686   -1.1524   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -0.5299    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0578    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080   -2.4456    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -2.9151    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373   -1.3237    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -1.8574    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -3.9286    4.9501 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  1  0
 19 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  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 29 83  1  0
M  END

HEADER    PROTEIN                                 08-JAN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-20         0                                  
HETATM    1  O   UNK     0      30.773  -9.460   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.107  -7.150   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      49.445  -9.460   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      50.779  -8.690   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.111  -8.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.112  -9.460   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.777  -9.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      53.446  -8.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      45.444  -8.690   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.780  -9.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.110  -9.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      56.113  -8.690   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.776  -8.690   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      57.447  -9.460   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.443  -9.460   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      58.781  -8.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.109  -8.690   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      60.115  -9.460   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.775  -9.460   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      61.448  -8.690   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.442  -8.690   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      62.782  -9.460   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.108  -9.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      64.116  -8.690   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.774  -8.690   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      65.449  -9.460   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.440  -9.460   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      66.783  -8.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.107  -8.690   0.000  0.00  0.00           C+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26                                                            
CONECT   29    1    2   27                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0002063
HETATM    1  C1  UNL     1     -10.009  -2.253   3.220  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.094  -1.019   2.363  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.452  -1.246   1.008  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.004  -1.595   1.131  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.330  -1.838  -0.178  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.363  -0.655  -1.115  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.670  -0.985  -2.415  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.238  -1.360  -2.286  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.453  -0.235  -1.650  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.565   1.017  -2.470  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.776   2.121  -1.823  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.336   1.756  -1.750  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.504   2.884  -1.115  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.065   2.334  -1.148  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.902   3.306  -0.568  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.298   2.749  -0.657  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.382   1.465   0.104  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.786   0.847   0.053  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.792   1.787   0.643  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.204   1.181   0.631  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.589   0.915  -0.773  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.944   0.458  -1.114  1.00  0.00           C  
HETATM   23  C23 UNL     1       8.431  -0.797  -0.532  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.674  -0.793   0.933  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.183  -2.195   1.332  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.408  -2.141   2.820  1.00  0.00           C  
HETATM   27  C27 UNL     1       9.893  -3.441   3.304  1.00  0.00           C  
HETATM   28  O1  UNL     1      10.082  -4.416   2.534  1.00  0.00           O  
HETATM   29  O2  UNL     1      10.156  -3.614   4.651  1.00  0.00           O  
HETATM   30  H1  UNL     1     -10.973  -2.424   3.754  1.00  0.00           H  
HETATM   31  H2  UNL     1      -9.246  -2.091   4.003  1.00  0.00           H  
HETATM   32  H3  UNL     1      -9.701  -3.152   2.636  1.00  0.00           H  
HETATM   33  H4  UNL     1      -9.603  -0.181   2.900  1.00  0.00           H  
HETATM   34  H5  UNL     1     -11.176  -0.781   2.221  1.00  0.00           H  
HETATM   35  H6  UNL     1      -9.649  -0.407   0.314  1.00  0.00           H  
HETATM   36  H7  UNL     1      -9.983  -2.135   0.572  1.00  0.00           H  
HETATM   37  H8  UNL     1      -7.451  -0.763   1.659  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.864  -2.504   1.750  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.259  -2.090   0.036  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.739  -2.725  -0.704  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.852   0.216  -0.663  1.00  0.00           H  
HETATM   42  H13 UNL     1      -8.410  -0.305  -1.295  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.854  -0.150  -3.122  1.00  0.00           H  
HETATM   44  H15 UNL     1      -7.176  -1.868  -2.914  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.744  -1.559  -3.260  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.089  -2.250  -1.611  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.872  -0.075  -0.634  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.369  -0.522  -1.589  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.095   0.862  -3.488  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.619   1.320  -2.660  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.186   2.349  -0.817  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.845   3.015  -2.498  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.097   0.872  -1.119  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.967   1.533  -2.770  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.590   3.829  -1.681  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.817   3.038  -0.068  1.00  0.00           H  
HETATM   57  H28 UNL     1       0.122   2.068  -2.206  1.00  0.00           H  
HETATM   58  H29 UNL     1      -0.149   1.396  -0.524  1.00  0.00           H  
HETATM   59  H30 UNL     1       0.817   4.323  -0.987  1.00  0.00           H  
HETATM   60  H31 UNL     1       0.675   3.348   0.541  1.00  0.00           H  
HETATM   61  H32 UNL     1       2.482   2.573  -1.752  1.00  0.00           H  
HETATM   62  H33 UNL     1       3.064   3.489  -0.344  1.00  0.00           H  
HETATM   63  H34 UNL     1       1.688   0.715  -0.380  1.00  0.00           H  
HETATM   64  H35 UNL     1       2.130   1.572   1.175  1.00  0.00           H  
HETATM   65  H36 UNL     1       3.995   0.488  -0.952  1.00  0.00           H  
HETATM   66  H37 UNL     1       3.747  -0.048   0.736  1.00  0.00           H  
HETATM   67  H38 UNL     1       4.517   2.155   1.638  1.00  0.00           H  
HETATM   68  H39 UNL     1       4.894   2.702  -0.012  1.00  0.00           H  
HETATM   69  H40 UNL     1       6.870   1.898   1.094  1.00  0.00           H  
HETATM   70  H41 UNL     1       6.033   0.235   1.221  1.00  0.00           H  
HETATM   71  H42 UNL     1       5.878   0.146  -1.249  1.00  0.00           H  
HETATM   72  H43 UNL     1       6.305   1.851  -1.362  1.00  0.00           H  
HETATM   73  H44 UNL     1       7.966   0.347  -2.252  1.00  0.00           H  
HETATM   74  H45 UNL     1       8.645   1.326  -0.873  1.00  0.00           H  
HETATM   75  H46 UNL     1       7.712  -1.659  -0.751  1.00  0.00           H  
HETATM   76  H47 UNL     1       9.369  -1.152  -1.085  1.00  0.00           H  
HETATM   77  H48 UNL     1       7.898  -0.530   1.614  1.00  0.00           H  
HETATM   78  H49 UNL     1       9.533  -0.058   1.095  1.00  0.00           H  
HETATM   79  H50 UNL     1      10.108  -2.446   0.776  1.00  0.00           H  
HETATM   80  H51 UNL     1       8.401  -2.915   1.045  1.00  0.00           H  
HETATM   81  H52 UNL     1      10.137  -1.324   3.031  1.00  0.00           H  
HETATM   82  H53 UNL     1       8.440  -1.857   3.283  1.00  0.00           H  
HETATM   83  H54 UNL     1      11.082  -3.929   4.950  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   28   29
CONECT   29   83
END

HMDB0002063
     RDKit          3D
Heptacosanoic acid
 83 82  0  0  0  0  0  0  0  0999 V2000
  -10.0093   -2.2534    3.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0935   -1.0188    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519   -1.2456    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -1.5949    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3300   -1.8384   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628   -0.6551   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -0.9849   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -1.3604   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -0.2349   -1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    1.0172   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.1207   -1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    1.7558   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    2.8842   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    2.3339   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    3.3064   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.7493   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    1.4655    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.8472    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.7875    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    1.1807    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    0.9152   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    0.4583   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313   -0.7973   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735   -0.7931    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827   -2.1952    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -2.1412    2.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934   -3.4413    3.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0822   -4.4162    2.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1560   -3.6144    4.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9726   -2.4239    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456   -2.0914    4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7014   -3.1517    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6033   -0.1814    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1763   -0.7807    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6487   -0.4069    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9826   -2.1353    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4514   -0.7633    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8638   -2.5043    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -2.0895    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7389   -2.7251   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8522    0.2163   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103   -0.3054   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537   -0.1505   -3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757   -1.8681   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.5595   -3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889   -2.2505   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -0.0754   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -0.5222   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.8615   -3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    1.3196   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    2.3487   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    3.0153   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    0.8724   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.5334   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    3.8292   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    3.0381   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    2.0678   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    1.3960   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    4.3227   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    3.3476    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    2.5726   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    3.4894   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.7151   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    1.5717    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    0.4880   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.0479    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    2.1553    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    2.7025   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702    1.8981    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.2348    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    0.1462   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049    1.8514   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663    0.3465   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455    1.3260   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121   -1.6592   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3686   -1.1524   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -0.5299    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0578    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080   -2.4456    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -2.9151    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373   -1.3237    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -1.8574    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0823   -3.9286    4.9501 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  1  0
 19 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  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 29 83  1  0
M  END

Synonyms

Value	Source
C27:0	ChEBI
Carboceric acid	ChEBI
Carbocerate	Generator
Heptacosanoate	Generator

Molecular Formula

C₂₇H₅₄O₂

Average Mass

410.7165

Monoisotopic Mass

410.412380972

IUPAC Name

heptacosanoic acid

Traditional Name

heptacosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)

InChI Key

VXZBFBRLRNDJCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
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

very long-chain fatty acid (CHEBI:78710 )
straight-chain saturated fatty acid (CHEBI:78710 )
Straight chain fatty acids (LMFA01010027 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	9.98	ALOGPS
logP	11.15	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	127.69 m³·mol⁻¹	ChemAxon
Polarizability	58.01 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0002063

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022826

KNApSAcK ID

C00053305

Chemspider ID

21994

KEGG Compound ID

Not Available

BioCyc ID

CPD-7829

BiGG ID

Not Available

Wikipedia Link

Carboceric acid

METLIN ID

6466

PubChem Compound

23524

PDB ID

Not Available

ChEBI ID

78710

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Carboceric acid (MMDBc0057207)

MOL for #<Metabolite:0x00007f92308fbc08>

3D MOL for #<Metabolite:0x00007f92308fbc08>

3D SDF for #<Metabolite:0x00007f92308fbc08>

3D-SDF for #<Metabolite:0x00007f92308fbc08>

PDB for #<Metabolite:0x00007f92308fbc08>

3D PDB for #<Metabolite:0x00007f92308fbc08>

SMILES for #<Metabolite:0x00007f92308fbc08>

INCHI for #<Metabolite:0x00007f92308fbc08>

Structure for #<Metabolite:0x00007f92308fbc08>

3D Structure for #<Metabolite:0x00007f92308fbc08>