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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:01:58 UTC

Update Date

2021-09-26 22:58:58 UTC

HMDB ID

HMDB0248603

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Arlacel

Description

Arlacel, also known as span 80 or sorbitan oleate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Arlacel. This compound has been identified in human blood as reported by (PMID: 31557052 ). Arlacel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Arlacel is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112104022D          

 30 30  0  0  0  0            999 V2000
   -0.7956   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504   -7.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649   -5.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7794   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2083   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9620   -5.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5140   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1015   -7.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2945   -7.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3345   -6.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1335   -5.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -4.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END

HMDB0258402
     RDKit          3D
9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alph...
 74 74  0  0  0  0  0  0  0  0999 V2000
    6.4186   -1.2950    3.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -2.2763    2.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -1.9474    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -0.5935    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -0.4717   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.8640   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    1.9801    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    1.7958    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    1.8164    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.7947    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    0.8385   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    2.1680   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    2.2525   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    1.1755   -3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.2229   -3.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0608   -3.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -0.2556   -2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -0.2737   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -0.4279   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -0.1243   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -0.1245    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5680   -1.3874    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186   -1.7863   -0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -1.4192    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0642   -2.6964    1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108   -2.7363    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129   -1.4811    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0331   -1.0691    0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7576   -0.5059    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3519   -0.1486    2.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -1.8814    4.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.7760    3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791   -0.5973    3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837   -3.3048    2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -2.2446    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -2.7489    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978   -1.9577    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452   -0.3817    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    0.2128    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2222   -1.3124   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -0.6521    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    0.8907   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    1.0308   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    2.9470   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.0260    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    2.6817    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.9215    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    2.7390   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -0.0829    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -0.0189   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.6896    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    2.9427   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    2.3544   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    2.1448   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    3.2350   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    0.1523   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    1.2660   -3.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    2.1601   -4.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    0.3516   -4.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    1.8603   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    1.1166   -3.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004   -1.0885   -3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -0.3524   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    0.7692    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809    0.1270    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -2.2053    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -2.7693   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0983   -1.1159    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0345   -2.6889    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7249   -3.6168    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4385   -1.5656   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4060   -0.6570    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224    0.3588    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2697    0.1960    2.5234 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  2  3
 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
M  END

  Mrv1652309112104022D          

 30 30  0  0  0  0            999 V2000
   -0.7956   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504   -7.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649   -5.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7794   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2083   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9620   -5.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5140   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1015   -7.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2945   -7.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3345   -6.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1335   -5.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -4.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248603

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3

> <INCHI_KEY>
NWGKJDSIEKMTRX-UHFFFAOYSA-N

> <FORMULA>
C24H44O6

> <MOLECULAR_WEIGHT>
428.61

> <EXACT_MASS>
428.313789137

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.654180717655734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadec-9-enoate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.879954299333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.472613395945103

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.74629378056699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.522596966141043

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
118.80349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258402
     RDKit          3D
9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alph...
 74 74  0  0  0  0  0  0  0  0999 V2000
    6.4186   -1.2950    3.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -2.2763    2.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -1.9474    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -0.5935    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -0.4717   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.8640   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    1.9801    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    1.7958    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    1.8164    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.7947    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    0.8385   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    2.1680   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    2.2525   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    1.1755   -3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.2229   -3.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0608   -3.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -0.2556   -2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -0.2737   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -0.4279   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -0.1243   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -0.1245    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5680   -1.3874    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186   -1.7863   -0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -1.4192    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0642   -2.6964    1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108   -2.7363    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129   -1.4811    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0331   -1.0691    0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7576   -0.5059    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3519   -0.1486    2.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -1.8814    4.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.7760    3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791   -0.5973    3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837   -3.3048    2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -2.2446    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -2.7489    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978   -1.9577    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452   -0.3817    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    0.2128    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2222   -1.3124   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -0.6521    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    0.8907   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    1.0308   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    2.9470   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.0260    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    2.6817    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.9215    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    2.7390   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -0.0829    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -0.0189   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.6896    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    2.9427   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    2.3544   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    2.1448   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    3.2350   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    0.1523   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    1.2660   -3.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    2.1601   -4.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    0.3516   -4.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    1.8603   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    1.1166   -3.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004   -1.0885   -3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -0.3524   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    0.7692    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809    0.1270    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -2.2053    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -2.7693   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0983   -1.1159    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0345   -2.6889    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7249   -3.6168    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4385   -1.5656   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4060   -0.6570    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224    0.3588    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2697    0.1960    2.5234 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  2  3
 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.485 -10.865   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.151 -11.635   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.182 -10.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.516 -11.635   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850 -10.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.183 -11.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517 -10.865   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851 -11.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.184 -10.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.518 -11.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.852 -10.865   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.185 -11.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.519 -10.865   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.853 -11.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.186 -10.865   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.520 -11.635   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.854 -10.865   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.187 -11.635   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.187 -13.175   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.521 -10.865   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      23.855 -11.635   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.188 -10.865   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.522 -11.635   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.929 -11.008   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.959 -12.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.189 -13.486   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.683 -13.166   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      30.491 -11.992   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      28.249  -9.502   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.188  -9.325   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
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   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   22                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0258402
HETATM    1  C1  UNL     1       6.419  -1.295   3.359  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.440  -2.276   2.219  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.563  -1.947   1.290  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.471  -0.593   0.681  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.208  -0.472  -0.128  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.088   0.864  -0.796  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.069   1.980   0.206  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.882   1.796   1.124  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.624   1.816   0.339  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.783   0.795   0.312  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.523   0.838  -0.486  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.406   2.168  -1.199  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.144   2.253  -2.012  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.120   1.176  -3.048  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.133   1.223  -3.901  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.369   1.061  -3.075  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.381  -0.256  -2.337  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.674  -0.274  -1.561  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.724  -0.428  -2.196  1.00  0.00           O  
HETATM   20  O2  UNL     1      -3.671  -0.124  -0.208  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.785  -0.124   0.639  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.568  -1.387   0.668  1.00  0.00           C  
HETATM   23  O3  UNL     1      -6.119  -1.786  -0.532  1.00  0.00           O  
HETATM   24  C21 UNL     1      -6.595  -1.419   1.780  1.00  0.00           C  
HETATM   25  O4  UNL     1      -7.064  -2.696   1.914  1.00  0.00           O  
HETATM   26  C22 UNL     1      -8.411  -2.736   1.598  1.00  0.00           C  
HETATM   27  C23 UNL     1      -8.713  -1.481   0.812  1.00  0.00           C  
HETATM   28  O5  UNL     1     -10.033  -1.069   0.975  1.00  0.00           O  
HETATM   29  C24 UNL     1      -7.758  -0.506   1.503  1.00  0.00           C  
HETATM   30  O6  UNL     1      -8.352  -0.149   2.705  1.00  0.00           O  
HETATM   31  H1  UNL     1       6.473  -1.881   4.313  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.448  -0.776   3.364  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.279  -0.597   3.283  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.584  -3.305   2.655  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.448  -2.245   1.706  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.637  -2.749   0.503  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.498  -1.958   1.913  1.00  0.00           H  
HETATM   38  H8  UNL     1       8.345  -0.382   0.003  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.531   0.213   1.458  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.222  -1.312  -0.862  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.339  -0.652   0.525  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.102   0.891  -1.330  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.899   1.031  -1.536  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.953   2.947  -0.352  1.00  0.00           H  
HETATM   45  H15 UNL     1       7.022   2.026   0.736  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.828   2.682   1.815  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.001   0.922   1.765  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.433   2.739  -0.223  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.039  -0.083   0.893  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.574  -0.019  -1.200  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.684   0.690   0.204  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.375   2.943  -0.380  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.277   2.354  -1.855  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.702   2.145  -1.275  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.130   3.235  -2.502  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.146   0.152  -2.616  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.011   1.266  -3.685  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.121   2.160  -4.481  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.079   0.352  -4.603  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.443   1.860  -2.298  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.271   1.117  -3.717  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.400  -1.089  -3.070  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.560  -0.352  -1.626  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.391   0.769   0.369  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.381   0.127   1.664  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.833  -2.205   0.938  1.00  0.00           H  
HETATM   67  H37 UNL     1      -5.995  -2.769  -0.718  1.00  0.00           H  
HETATM   68  H38 UNL     1      -6.098  -1.116   2.717  1.00  0.00           H  
HETATM   69  H39 UNL     1      -9.035  -2.689   2.529  1.00  0.00           H  
HETATM   70  H40 UNL     1      -8.725  -3.617   1.039  1.00  0.00           H  
HETATM   71  H41 UNL     1      -8.438  -1.566  -0.250  1.00  0.00           H  
HETATM   72  H42 UNL     1     -10.406  -0.657   0.135  1.00  0.00           H  
HETATM   73  H43 UNL     1      -7.522   0.359   0.887  1.00  0.00           H  
HETATM   74  H44 UNL     1      -9.270   0.196   2.523  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   10   48
CONECT   10   11   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   64   65
CONECT   22   23   24   66
CONECT   23   67
CONECT   24   25   29   68
CONECT   25   26
CONECT   26   27   69   70
CONECT   27   28   29   71
CONECT   28   72
CONECT   29   30   73
CONECT   30   74
END

HMDB0258402
     RDKit          3D
9-Octadecenoic acid 2-hydroxy-2-(tetrahydro-3alpha,4beta-dihydroxyfuran-2alph...
 74 74  0  0  0  0  0  0  0  0999 V2000
    6.4186   -1.2950    3.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402   -2.2763    2.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -1.9474    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4707   -0.5935    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -0.4717   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.8640   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    1.9801    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817    1.7958    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    1.8164    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.7947    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    0.8385   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    2.1680   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    2.2525   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    1.1755   -3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    1.2229   -3.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0608   -3.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -0.2556   -2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -0.2737   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237   -0.4279   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -0.1243   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -0.1245    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5680   -1.3874    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186   -1.7863   -0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -1.4192    1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0642   -2.6964    1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108   -2.7363    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7129   -1.4811    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0331   -1.0691    0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7576   -0.5059    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3519   -0.1486    2.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -1.8814    4.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.7760    3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791   -0.5973    3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837   -3.3048    2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -2.2446    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -2.7489    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978   -1.9577    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452   -0.3817    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    0.2128    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2222   -1.3124   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -0.6521    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    0.8907   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    1.0308   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    2.9470   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.0260    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    2.6817    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.9215    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    2.7390   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -0.0829    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -0.0189   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.6896    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    2.9427   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    2.3544   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    2.1448   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    3.2350   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    0.1523   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    1.2660   -3.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    2.1601   -4.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    0.3516   -4.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    1.8603   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    1.1166   -3.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004   -1.0885   -3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -0.3524   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    0.7692    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809    0.1270    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -2.2053    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -2.7693   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0983   -1.1159    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0345   -2.6889    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7249   -3.6168    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4385   -1.5656   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4060   -0.6570    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224    0.3588    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2697    0.1960    2.5234 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  2  3
 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyoxolan-2-yl)-2-hydroxyethyl octadec-9-enoic acid	HMDB
Span 80	HMDB
Sorbitan oleate	HMDB

Chemical Formula

C₂₄H₄₄O₆

Average Molecular Weight

428.61

Monoisotopic Molecular Weight

428.313789137

IUPAC Name

2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadec-9-enoate

Traditional Name

2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

InChI Identifier

InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3

InChI Key

NWGKJDSIEKMTRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Oxolane
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.24	ALOGPS
logP	4.88	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	118.8 m³·mol⁻¹	ChemAxon
Polarizability	52.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.916	30932474
DeepCCS	[M-H]-	207.366	30932474
DeepCCS	[M-2H]-	240.638	30932474
DeepCCS	[M+Na]+	216.54	30932474
AllCCS	[M+H]+	215.0	32859911
AllCCS	[M+H-H2O]+	213.1	32859911
AllCCS	[M+NH4]+	216.7	32859911
AllCCS	[M+Na]+	217.2	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	213.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Arlacel,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O	3275.6	Semi standard non polar	33892256
Arlacel,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O	3143.4	Standard non polar	33892256
Arlacel,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O	4107.5	Standard polar	33892256
Arlacel,1TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O	3304.4	Semi standard non polar	33892256
Arlacel,1TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O	3181.3	Standard non polar	33892256
Arlacel,1TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O	4149.3	Standard polar	33892256
Arlacel,1TMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C	3316.4	Semi standard non polar	33892256
Arlacel,1TMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C	3192.7	Standard non polar	33892256
Arlacel,1TMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C	4069.6	Standard polar	33892256
Arlacel,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O	3286.1	Semi standard non polar	33892256
Arlacel,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O	3202.1	Standard non polar	33892256
Arlacel,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O	3784.3	Standard polar	33892256
Arlacel,2TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O[Si](C)(C)C	3288.1	Semi standard non polar	33892256
Arlacel,2TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O[Si](C)(C)C	3228.1	Standard non polar	33892256
Arlacel,2TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O[Si](C)(C)C	3737.3	Standard polar	33892256
Arlacel,2TMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3280.1	Semi standard non polar	33892256
Arlacel,2TMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3208.8	Standard non polar	33892256
Arlacel,2TMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3672.6	Standard polar	33892256
Arlacel,3TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3235.1	Semi standard non polar	33892256
Arlacel,3TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3192.6	Standard non polar	33892256
Arlacel,3TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3316.6	Standard polar	33892256
Arlacel,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O	3497.4	Semi standard non polar	33892256
Arlacel,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O	3324.6	Standard non polar	33892256
Arlacel,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O	4133.4	Standard polar	33892256
Arlacel,1TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3525.9	Semi standard non polar	33892256
Arlacel,1TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3367.0	Standard non polar	33892256
Arlacel,1TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	4164.6	Standard polar	33892256
Arlacel,1TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3535.8	Semi standard non polar	33892256
Arlacel,1TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3388.3	Standard non polar	33892256
Arlacel,1TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	4105.4	Standard polar	33892256
Arlacel,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3732.5	Semi standard non polar	33892256
Arlacel,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3528.1	Standard non polar	33892256
Arlacel,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3864.3	Standard polar	33892256
Arlacel,2TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3726.5	Semi standard non polar	33892256
Arlacel,2TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3557.9	Standard non polar	33892256
Arlacel,2TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3831.2	Standard polar	33892256
Arlacel,2TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3746.1	Semi standard non polar	33892256
Arlacel,2TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3531.0	Standard non polar	33892256
Arlacel,2TBDMS,isomer #3	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3789.6	Standard polar	33892256
Arlacel,3TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3920.1	Semi standard non polar	33892256
Arlacel,3TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3682.7	Standard non polar	33892256
Arlacel,3TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3546.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Arlacel GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bc-9216100000-82ca91ca43986808699a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arlacel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arlacel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arlacel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arlacel 10V, Positive-QTOF	splash10-004i-4611900000-fa3d5326b1917bfd38c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arlacel 20V, Positive-QTOF	splash10-052b-9401100000-dea5a59f2c7a3a5e08ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arlacel 40V, Positive-QTOF	splash10-052f-9100000000-afc8444ab6e5058550c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arlacel 10V, Negative-QTOF	splash10-004i-1511900000-d3ab6165845ae87d97f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arlacel 20V, Negative-QTOF	splash10-0k9x-9221000000-e62ca7d599ca1bb21f15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arlacel 40V, Negative-QTOF	splash10-053u-9151000000-ee294ca39c8c0f605a5f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

308370

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

347521

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Arlacel (HMDB0248603)

MOL for HMDB0248603 (Arlacel)

3D MOL for HMDB0248603 (Arlacel)

3D SDF for HMDB0248603 (Arlacel)

3D-SDF for HMDB0248603 (Arlacel)

PDB for HMDB0248603 (Arlacel)

3D PDB for HMDB0248603 (Arlacel)

SMILES for HMDB0248603 (Arlacel)

INCHI for HMDB0248603 (Arlacel)

Structure for HMDB0248603 (Arlacel)

3D Structure for HMDB0248603 (Arlacel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra