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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:24:21 UTC

Update Date

2022-09-22 17:44:22 UTC

HMDB ID

HMDB0251102

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-O-Palmitoyl-2-O-linoleoyl-D-glycerol

Description

1-O-Palmitoyl-2-O-linoleoyl-D-glycerol belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review very few articles have been published on 1-O-Palmitoyl-2-O-linoleoyl-D-glycerol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-o-palmitoyl-2-o-linoleoyl-d-glycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-O-Palmitoyl-2-O-linoleoyl-D-glycerol 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


  Mrv1652309112110242D          

 42 41  0  0  0  0            999 V2000
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   14.2381    0.0000 C   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
  8  9  1  0  0  0  0
  9 10  1  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0251102
     RDKit          3D
1-O-Palmitoyl-2-O-linoleoyl-D-glycerol
110109  0  0  0  0  0  0  0  0999 V2000
   16.5878    0.4652    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7016   -0.7042    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7564   -0.3624    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8852    0.7998    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9121    1.1695   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981    0.3263   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2493   -0.7583   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4785   -1.7060    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3825   -1.9056    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179   -1.3593    1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538   -0.3202    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -0.8589    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -1.2943    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -1.8129    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940   -0.7125   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.5059    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    1.5771   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.1600   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    0.3681   -1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    1.6406   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    1.2857   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    2.4574   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9075   -0.6759   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.0272   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218   -0.6257    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317   -0.0855    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5544   -0.2256    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1324    0.3230   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6756    0.0853   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2145    0.6647   -1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7145    0.5372   -1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0725   -0.9252   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.3042   -0.5919    3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3731    0.8997    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5408    1.2764    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6430    0.1111    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 42109  1  0
 42110  1  0
M  END


  Mrv1652309112110242D          

 42 41  0  0  0  0            999 V2000
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   14.2381    0.0000 C   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
  8  9  1  0  0  0  0
  9 10  1  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251102

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3

> <INCHI_KEY>
SVXWJFFKLMLOHO-UHFFFAOYSA-N

> <FORMULA>
C37H68O5

> <MOLECULAR_WEIGHT>
592.946

> <EXACT_MASS>
592.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.09409086533546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(hexadecanoyloxy)-3-hydroxypropan-2-yl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.00

> <JCHEM_LOGP>
12.168387798666664

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
179.1341

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(hexadecanoyloxy)-3-hydroxypropan-2-yl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251102
     RDKit          3D
1-O-Palmitoyl-2-O-linoleoyl-D-glycerol
110109  0  0  0  0  0  0  0  0999 V2000
   16.5878    0.4652    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7016   -0.7042    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7564   -0.3624    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8852    0.7998    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9121    1.1695   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981    0.3263   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2493   -0.7583   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4785   -1.7060    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3825   -1.9056    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179   -1.3593    1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538   -0.3202    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -0.8589    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -1.2943    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -1.8129    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940   -0.7125   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.5059    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    1.5771   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.1600   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    0.3681   -1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    1.6406   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    1.2857   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    2.4574   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    3.5042   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    0.5665    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    0.3039   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -0.4529   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -1.0264   -2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -0.6759   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.0272   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218   -0.6257    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317   -0.0855    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5544   -0.2256    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1324    0.3230   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6756    0.0853   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2145    0.6647   -1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7145    0.5372   -1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0725   -0.9252   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5715   -1.1399   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2957   -0.4505   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8646   -0.9401    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6748   -0.1613    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3042   -0.5919    3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3731    0.8997    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5408    1.2764    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6430    0.1111    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0543   -0.9727    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3103   -1.5608    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527   -0.0488   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1656   -1.2086   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4688    0.6347    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5454    1.7216    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5416    1.3307   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5586    2.2547   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2329    0.7538   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3555   -1.1114   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7780   -2.7054    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4090   -1.4168    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6324   -2.6905    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854   -1.7215    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1727    0.2757    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    0.4650    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899   -1.7263   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   -0.0815   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926   -2.1836    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.5288    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -2.0458    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834   -2.6384    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -1.1140   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -0.4480   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    0.9031    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    0.2314    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    2.5542    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    1.7865   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.5780   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    2.0779   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    2.7936   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    3.7299   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -0.4325    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478    1.0713    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.0708   -3.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -1.7272   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527    1.0208   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870    0.1794   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -1.7577   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -0.5947    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208   -0.5589    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338    1.0021    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1112    0.2970    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8568   -1.3127    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9193   -0.3297   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9573    1.3824   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7761   -1.0173   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0717    0.5780    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6996    0.2129   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9558    1.7649   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1327    1.1125   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0293    0.9797   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7264   -1.4129   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6139   -1.4291   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9833   -0.8024   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7410   -2.2322   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2518    0.6551   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2347   -1.9999    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7892   -0.8493    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7342   -0.3201    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4740    0.9327    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2405   -0.8957    3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3928    0.3154    3.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9770   -1.3882    3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  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
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 42109  1  0
 42110  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      28.696  18.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      48.702  15.798   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      50.035  18.108   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      52.703  19.648   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      54.036  20.418   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      54.036  17.338   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      55.370  19.648   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      67.373  17.338   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      68.707  18.108   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      68.707  19.648   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      70.040  20.418   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      70.040  21.958   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      71.374  22.728   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      71.374  24.268   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      72.708  25.038   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      72.708  26.578   0.000  0.00  0.00           C+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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0251102
HETATM    1  C1  UNL     1      16.588   0.465   1.538  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.702  -0.704   1.194  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.756  -0.362   0.061  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.885   0.800   0.465  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.912   1.169  -0.573  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.798   0.326  -0.935  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.249  -0.758  -0.525  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.478  -1.706   0.550  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.383  -1.906   1.516  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.218  -1.359   1.638  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.554  -0.320   0.846  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.288  -0.859   0.223  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.348  -1.294   1.309  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.041  -1.813   0.714  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.394  -0.713  -0.106  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.116   0.506   0.735  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.517   1.577  -0.091  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.226   1.160  -0.689  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.136   0.368  -1.659  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.026   1.641  -0.193  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.209   1.286  -0.726  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.911   2.457  -1.393  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.160   3.504  -0.546  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.131   0.566   0.230  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.351   0.304  -0.411  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.588  -0.453  -1.512  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.577  -1.026  -2.055  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.907  -0.676  -2.150  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.003  -0.027  -1.294  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.122  -0.626   0.061  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.132  -0.085   0.984  1.00  0.00           C  
HETATM   32  C27 UNL     1      -7.554  -0.226   0.688  1.00  0.00           C  
HETATM   33  C28 UNL     1      -8.132   0.323  -0.552  1.00  0.00           C  
HETATM   34  C29 UNL     1      -9.676   0.085  -0.441  1.00  0.00           C  
HETATM   35  C30 UNL     1     -10.215   0.665  -1.734  1.00  0.00           C  
HETATM   36  C31 UNL     1     -11.714   0.537  -1.816  1.00  0.00           C  
HETATM   37  C32 UNL     1     -12.072  -0.925  -1.748  1.00  0.00           C  
HETATM   38  C33 UNL     1     -13.572  -1.140  -1.829  1.00  0.00           C  
HETATM   39  C34 UNL     1     -14.296  -0.450  -0.708  1.00  0.00           C  
HETATM   40  C35 UNL     1     -13.865  -0.940   0.648  1.00  0.00           C  
HETATM   41  C36 UNL     1     -14.675  -0.161   1.687  1.00  0.00           C  
HETATM   42  C37 UNL     1     -14.304  -0.592   3.099  1.00  0.00           C  
HETATM   43  H1  UNL     1      16.373   0.900   2.536  1.00  0.00           H  
HETATM   44  H2  UNL     1      16.541   1.276   0.770  1.00  0.00           H  
HETATM   45  H3  UNL     1      17.643   0.111   1.564  1.00  0.00           H  
HETATM   46  H4  UNL     1      15.054  -0.973   2.071  1.00  0.00           H  
HETATM   47  H5  UNL     1      16.310  -1.561   0.856  1.00  0.00           H  
HETATM   48  H6  UNL     1      15.353  -0.049  -0.849  1.00  0.00           H  
HETATM   49  H7  UNL     1      14.166  -1.209  -0.265  1.00  0.00           H  
HETATM   50  H8  UNL     1      13.469   0.635   1.490  1.00  0.00           H  
HETATM   51  H9  UNL     1      14.545   1.722   0.621  1.00  0.00           H  
HETATM   52  H10 UNL     1      13.542   1.331  -1.530  1.00  0.00           H  
HETATM   53  H11 UNL     1      12.559   2.255  -0.410  1.00  0.00           H  
HETATM   54  H12 UNL     1      11.233   0.754  -1.868  1.00  0.00           H  
HETATM   55  H13 UNL     1      10.356  -1.111  -1.180  1.00  0.00           H  
HETATM   56  H14 UNL     1      11.778  -2.705   0.102  1.00  0.00           H  
HETATM   57  H15 UNL     1      12.409  -1.417   1.123  1.00  0.00           H  
HETATM   58  H16 UNL     1      10.632  -2.690   2.287  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.585  -1.722   2.504  1.00  0.00           H  
HETATM   60  H18 UNL     1       9.173   0.276   0.182  1.00  0.00           H  
HETATM   61  H19 UNL     1       8.161   0.465   1.594  1.00  0.00           H  
HETATM   62  H20 UNL     1       7.490  -1.726  -0.444  1.00  0.00           H  
HETATM   63  H21 UNL     1       6.840  -0.081  -0.431  1.00  0.00           H  
HETATM   64  H22 UNL     1       6.793  -2.184   1.824  1.00  0.00           H  
HETATM   65  H23 UNL     1       6.204  -0.529   2.070  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.377  -2.046   1.549  1.00  0.00           H  
HETATM   67  H25 UNL     1       5.283  -2.638   0.048  1.00  0.00           H  
HETATM   68  H26 UNL     1       3.409  -1.114  -0.440  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.946  -0.448  -1.001  1.00  0.00           H  
HETATM   70  H28 UNL     1       5.044   0.903   1.206  1.00  0.00           H  
HETATM   71  H29 UNL     1       3.373   0.231   1.542  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.428   2.554   0.434  1.00  0.00           H  
HETATM   73  H31 UNL     1       4.246   1.787  -0.930  1.00  0.00           H  
HETATM   74  H32 UNL     1      -0.004   0.578  -1.562  1.00  0.00           H  
HETATM   75  H33 UNL     1      -1.828   2.078  -1.838  1.00  0.00           H  
HETATM   76  H34 UNL     1      -0.246   2.794  -2.222  1.00  0.00           H  
HETATM   77  H35 UNL     1      -2.133   3.730  -0.470  1.00  0.00           H  
HETATM   78  H36 UNL     1      -0.662  -0.433   0.476  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.248   1.071   1.187  1.00  0.00           H  
HETATM   80  H38 UNL     1      -3.903  -0.071  -3.096  1.00  0.00           H  
HETATM   81  H39 UNL     1      -4.124  -1.727  -2.347  1.00  0.00           H  
HETATM   82  H40 UNL     1      -4.553   1.021  -1.103  1.00  0.00           H  
HETATM   83  H41 UNL     1      -5.887   0.179  -1.861  1.00  0.00           H  
HETATM   84  H42 UNL     1      -5.244  -1.758  -0.080  1.00  0.00           H  
HETATM   85  H43 UNL     1      -4.133  -0.595   0.622  1.00  0.00           H  
HETATM   86  H44 UNL     1      -5.921  -0.559   2.007  1.00  0.00           H  
HETATM   87  H45 UNL     1      -5.834   1.002   1.171  1.00  0.00           H  
HETATM   88  H46 UNL     1      -8.111   0.297   1.550  1.00  0.00           H  
HETATM   89  H47 UNL     1      -7.857  -1.313   0.806  1.00  0.00           H  
HETATM   90  H48 UNL     1      -7.919  -0.330  -1.462  1.00  0.00           H  
HETATM   91  H49 UNL     1      -7.957   1.382  -0.720  1.00  0.00           H  
HETATM   92  H50 UNL     1      -9.776  -1.017  -0.418  1.00  0.00           H  
HETATM   93  H51 UNL     1     -10.072   0.578   0.445  1.00  0.00           H  
HETATM   94  H52 UNL     1      -9.700   0.213  -2.596  1.00  0.00           H  
HETATM   95  H53 UNL     1      -9.956   1.765  -1.715  1.00  0.00           H  
HETATM   96  H54 UNL     1     -12.133   1.112  -0.961  1.00  0.00           H  
HETATM   97  H55 UNL     1     -12.029   0.980  -2.780  1.00  0.00           H  
HETATM   98  H56 UNL     1     -11.726  -1.413  -0.837  1.00  0.00           H  
HETATM   99  H57 UNL     1     -11.614  -1.429  -2.613  1.00  0.00           H  
HETATM  100  H58 UNL     1     -13.983  -0.802  -2.782  1.00  0.00           H  
HETATM  101  H59 UNL     1     -13.741  -2.232  -1.717  1.00  0.00           H  
HETATM  102  H60 UNL     1     -14.252   0.655  -0.785  1.00  0.00           H  
HETATM  103  H61 UNL     1     -15.378  -0.717  -0.817  1.00  0.00           H  
HETATM  104  H62 UNL     1     -14.235  -2.000   0.735  1.00  0.00           H  
HETATM  105  H63 UNL     1     -12.789  -0.849   0.808  1.00  0.00           H  
HETATM  106  H64 UNL     1     -15.734  -0.320   1.489  1.00  0.00           H  
HETATM  107  H65 UNL     1     -14.474   0.933   1.585  1.00  0.00           H  
HETATM  108  H66 UNL     1     -13.241  -0.896   3.147  1.00  0.00           H  
HETATM  109  H67 UNL     1     -14.393   0.315   3.752  1.00  0.00           H  
HETATM  110  H68 UNL     1     -14.977  -1.388   3.472  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7    7   54
CONECT    7    8   55
CONECT    8    9   56   57
CONECT    9   10   10   58
CONECT   10   11   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   72   73
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   24   74
CONECT   22   23   75   76
CONECT   23   77
CONECT   24   25   78   79
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   80   81
CONECT   29   30   82   83
CONECT   30   31   84   85
CONECT   31   32   86   87
CONECT   32   33   88   89
CONECT   33   34   90   91
CONECT   34   35   92   93
CONECT   35   36   94   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42  108  109  110
END

HMDB0251102
     RDKit          3D
1-O-Palmitoyl-2-O-linoleoyl-D-glycerol
110109  0  0  0  0  0  0  0  0999 V2000
   16.5878    0.4652    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7016   -0.7042    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7564   -0.3624    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8852    0.7998    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9121    1.1695   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7981    0.3263   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2493   -0.7583   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4785   -1.7060    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3825   -1.9056    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2179   -1.3593    1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538   -0.3202    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -0.8589    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -1.2943    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -1.8129    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940   -0.7125   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.5059    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    1.5771   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.1600   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    0.3681   -1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    1.6406   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9111    2.4574   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5879   -0.4529   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7145    0.5372   -1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0725   -0.9252   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5715   -1.1399   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2957   -0.4505   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8646   -0.9401    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6748   -0.1613    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3042   -0.5919    3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3731    0.8997    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5408    1.2764    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6430    0.1111    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0543   -0.9727    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4090   -1.4168    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₈O₅

Average Molecular Weight

592.946

Monoisotopic Molecular Weight

592.50667529

IUPAC Name

1-(hexadecanoyloxy)-3-hydroxypropan-2-yl octadeca-9,12-dienoate

Traditional Name

1-(hexadecanoyloxy)-3-hydroxypropan-2-yl octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC

InChI Identifier

InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3

InChI Key

SVXWJFFKLMLOHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
1,2-acyl-sn-glycerol
Diacylglycerol
Diradylglycerol
Fatty acid ester
Glycerolipid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	10	ALOGPS
logP	12.17	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	179.13 m³·mol⁻¹	ChemAxon
Polarizability	78.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	250.639	30932474
DeepCCS	[M-H]-	247.944	30932474
DeepCCS	[M-2H]-	282.571	30932474
DeepCCS	[M+Na]+	257.907	30932474
AllCCS	[M+H]+	258.9	32859911
AllCCS	[M+H-H2O]+	258.3	32859911
AllCCS	[M+NH4]+	259.4	32859911
AllCCS	[M+Na]+	259.5	32859911
AllCCS	[M-H]-	243.5	32859911
AllCCS	[M+Na-2H]-	248.7	32859911
AllCCS	[M+HCOO]-	254.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-Palmitoyl-2-O-linoleoyl-D-glycerol	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC	3998.3	Standard polar	33892256
1-O-Palmitoyl-2-O-linoleoyl-D-glycerol	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC	3867.4	Standard non polar	33892256
1-O-Palmitoyl-2-O-linoleoyl-D-glycerol	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC	4189.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Palmitoyl-2-O-linoleoyl-D-glycerol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Palmitoyl-2-O-linoleoyl-D-glycerol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 1-O-Palmitoyl-2-O-linoleoyl-D-glycerol 10V, Positive-QTOF	splash10-014i-0000009000-5799a9dd05585a00daf0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Palmitoyl-2-O-linoleoyl-D-glycerol 20V, Positive-QTOF	splash10-014i-0000009000-5799a9dd05585a00daf0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Palmitoyl-2-O-linoleoyl-D-glycerol 40V, Positive-QTOF	splash10-0a50-0009000000-fb07468d5faff5171d2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Palmitoyl-2-O-linoleoyl-D-glycerol 10V, Positive-QTOF	splash10-03di-0000009000-9c0b9b803bf5ae3e9b28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Palmitoyl-2-O-linoleoyl-D-glycerol 20V, Positive-QTOF	splash10-03g0-0009030000-98227925d45ae661c0b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Palmitoyl-2-O-linoleoyl-D-glycerol 40V, Positive-QTOF	splash10-03dr-0009013000-21a9695ac35ca8a17a46	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54327406

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 1-O-Palmitoyl-2-O-linoleoyl-D-glycerol (HMDB0251102)

MOL for HMDB0251102 (1-O-Palmitoyl-2-O-linoleoyl-D-glycerol)

3D MOL for HMDB0251102 (1-O-Palmitoyl-2-O-linoleoyl-D-glycerol)

3D SDF for HMDB0251102 (1-O-Palmitoyl-2-O-linoleoyl-D-glycerol)

3D-SDF for HMDB0251102 (1-O-Palmitoyl-2-O-linoleoyl-D-glycerol)

PDB for HMDB0251102 (1-O-Palmitoyl-2-O-linoleoyl-D-glycerol)

3D PDB for HMDB0251102 (1-O-Palmitoyl-2-O-linoleoyl-D-glycerol)

SMILES for HMDB0251102 (1-O-Palmitoyl-2-O-linoleoyl-D-glycerol)

INCHI for HMDB0251102 (1-O-Palmitoyl-2-O-linoleoyl-D-glycerol)

Structure for HMDB0251102 (1-O-Palmitoyl-2-O-linoleoyl-D-glycerol)

3D Structure for HMDB0251102 (1-O-Palmitoyl-2-O-linoleoyl-D-glycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra