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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:08:41 UTC

Update Date

2021-09-26 22:53:12 UTC

HMDB ID

HMDB0245033

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol

Description

2-(icosa-5,8,11,14-tetraen-1-yloxy)propane-1,3-diol belongs to the class of organic compounds known as endocannabinoids. These are arachidonic acid derivatives containing either an N-acetylethanolamine(type 1) or a glycerol(types 2 and 3) moiety attached to the aliphatic tail. Based on a literature review very few articles have been published on 2-(icosa-5,8,11,14-tetraen-1-yloxy)propane-1,3-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoxy]propane-1,3-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol 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


  Mrv1652309112100082D          

 26 25  0  0  0  0            999 V2000
    6.9084   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    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
  6  5  1  4  0  0  0
  6  7  2  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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0245033
     RDKit          3D
2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol
 66 65  0  0  0  0  0  0  0  0999 V2000
    9.4426    2.0766   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7338    0.9000    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186    1.0538    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465    1.2475   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113    0.1035   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -1.1376   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -1.2937   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -2.6296   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -2.4833   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -1.3412   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -1.2774   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -0.2904    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -0.5832    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.8667    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -1.9928    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -1.1221    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    0.2467    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    1.1168    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191    0.7787    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.9341    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    0.5793    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0442    0.6801   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2109    1.6316   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9431    1.6256   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6686   -0.7024   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3811   -0.9986    0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4006    2.2131    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    3.0306   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    1.9223   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0551    0.7672    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478   -0.0136   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    0.2137    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    1.9870    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9639    2.2053   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    1.3611   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130   -0.1269   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    0.4033   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -2.0199   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.4857    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -2.9600    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -3.3622   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -3.3626   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -0.4298   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -0.9198   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -2.2922   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    0.7631    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    0.2508    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -2.7251    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -2.2186    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -3.0532    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -1.4993    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    0.4165   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    0.6198    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    0.9017    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    2.1874    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    1.4866    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688   -0.2239    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    1.9307   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    0.1652   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5131    1.0177   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8570    1.2983    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8797    2.6658   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6477    2.3224   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246   -1.4283   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2778   -0.7317   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2915   -1.9359    0.7506 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  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
M  END


  Mrv1652309112100082D          

 26 25  0  0  0  0            999 V2000
    6.9084   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    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
  6  5  1  4  0  0  0
  6  7  2  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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245033

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3

> <INCHI_KEY>
CUJUUWXZAQHCNC-UHFFFAOYSA-N

> <FORMULA>
C23H40O3

> <MOLECULAR_WEIGHT>
364.57

> <EXACT_MASS>
364.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.40926806036476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(icosa-5,8,11,14-tetraen-1-yloxy)propane-1,3-diol

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.793423509

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.00367922115326

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.302551969678213

> <JCHEM_PKA_STRONGEST_BASIC>
-2.972193248359324

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
117.2233

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(icosa-5,8,11,14-tetraen-1-yloxy)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245033
     RDKit          3D
2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol
 66 65  0  0  0  0  0  0  0  0999 V2000
    9.4426    2.0766   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7338    0.9000    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186    1.0538    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465    1.2475   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113    0.1035   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -1.1376   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -1.2937   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -2.6296   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -2.4833   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -1.3412   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -1.2774   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -0.2904    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -0.5832    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.8667    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -1.9928    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -1.1221    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    0.2467    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    1.1168    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191    0.7787    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.9341    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    0.5793    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0442    0.6801   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2109    1.6316   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9431    1.6256   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6686   -0.7024   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3811   -0.9986    0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4006    2.2131    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    3.0306   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    1.9223   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0551    0.7672    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478   -0.0136   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    0.2137    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    1.9870    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9639    2.2053   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    1.3611   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130   -0.1269   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    0.4033   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -2.0199   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.4857    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -2.9600    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -3.3622   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -3.3626   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -0.4298   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -0.9198   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -2.2922   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    0.7631    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    0.2508    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -2.7251    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -2.2186    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -3.0532    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -1.4993    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    0.4165   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    0.6198    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    0.9017    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    2.1874    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    1.4866    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688   -0.2239    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    1.9307   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    0.1652   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5131    1.0177   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8570    1.2983    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8797    2.6658   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6477    2.3224   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246   -1.4283   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2778   -0.7317   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2915   -1.9359    0.7506 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  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  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      12.896  -0.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.392  -2.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.879  -2.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.375  -3.758   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.863  -4.049   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.855  -2.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.359  -1.430   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.351  -0.266   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.839  -0.557   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.830   0.607   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.318   0.316   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.814  -1.139   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.302  -1.430   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.798  -2.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.806  -4.049   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.302  -5.504   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.830  -7.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.343  -7.250   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.351  -8.415   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.383  -8.997   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.367  -6.668   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.879  -6.377   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0245033
HETATM    1  C1  UNL     1       9.443   2.077  -0.205  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.734   0.900   0.376  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.219   1.054   0.407  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.647   1.248  -0.952  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.911   0.104  -1.847  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.221  -1.138  -1.473  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.348  -1.294  -0.508  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.744  -2.630  -0.259  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.266  -2.483  -0.436  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.697  -1.341  -0.756  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.215  -1.277  -0.914  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.735  -0.290   0.081  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.099  -0.583   1.025  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.716  -1.867   1.307  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.171  -1.993   1.236  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.050  -1.122   0.904  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.941   0.247   0.489  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.670   1.117   1.506  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.119   0.779   1.628  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.891   0.934   0.341  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.228   0.579   0.631  1.00  0.00           O  
HETATM   22  C21 UNL     1      -8.044   0.680  -0.474  1.00  0.00           C  
HETATM   23  C22 UNL     1      -9.211   1.632  -0.254  1.00  0.00           C  
HETATM   24  O2  UNL     1      -9.943   1.626  -1.459  1.00  0.00           O  
HETATM   25  C23 UNL     1      -8.669  -0.702  -0.696  1.00  0.00           C  
HETATM   26  O3  UNL     1      -9.381  -0.999   0.453  1.00  0.00           O  
HETATM   27  H1  UNL     1      10.401   2.213   0.347  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.876   3.031  -0.047  1.00  0.00           H  
HETATM   29  H3  UNL     1       9.679   1.922  -1.270  1.00  0.00           H  
HETATM   30  H4  UNL     1       9.055   0.767   1.436  1.00  0.00           H  
HETATM   31  H5  UNL     1       9.048  -0.014  -0.156  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.856   0.214   0.996  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.962   1.987   0.994  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.964   2.205  -1.424  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.520   1.361  -0.884  1.00  0.00           H  
HETATM   36  H10 UNL     1       8.013  -0.127  -1.889  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.582   0.403  -2.897  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.504  -2.020  -2.110  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.017  -0.486   0.095  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.962  -2.960   0.792  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.170  -3.362  -0.956  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.653  -3.363  -0.291  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.254  -0.430  -0.914  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.952  -0.920  -1.952  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.821  -2.292  -0.773  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.103   0.763   0.025  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.352   0.251   1.735  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.307  -2.725   0.695  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.381  -2.219   2.365  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.552  -3.053   1.531  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.131  -1.499   0.942  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.536   0.417  -0.506  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.962   0.620   0.216  1.00  0.00           H  
HETATM   54  H28 UNL     1      -3.194   0.902   2.484  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.554   2.187   1.247  1.00  0.00           H  
HETATM   56  H30 UNL     1      -5.545   1.487   2.386  1.00  0.00           H  
HETATM   57  H31 UNL     1      -5.269  -0.224   2.040  1.00  0.00           H  
HETATM   58  H32 UNL     1      -5.808   1.931  -0.095  1.00  0.00           H  
HETATM   59  H33 UNL     1      -5.553   0.165  -0.394  1.00  0.00           H  
HETATM   60  H34 UNL     1      -7.513   1.018  -1.383  1.00  0.00           H  
HETATM   61  H35 UNL     1      -9.857   1.298   0.575  1.00  0.00           H  
HETATM   62  H36 UNL     1      -8.880   2.666  -0.053  1.00  0.00           H  
HETATM   63  H37 UNL     1     -10.648   2.322  -1.447  1.00  0.00           H  
HETATM   64  H38 UNL     1      -7.825  -1.428  -0.747  1.00  0.00           H  
HETATM   65  H39 UNL     1      -9.278  -0.732  -1.612  1.00  0.00           H  
HETATM   66  H40 UNL     1      -9.291  -1.936   0.751  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    7   38
CONECT    7    8   39
CONECT    8    9   40   41
CONECT    9   10   10   42
CONECT   10   11   43
CONECT   11   12   44   45
CONECT   12   13   13   46
CONECT   13   14   47
CONECT   14   15   48   49
CONECT   15   16   16   50
CONECT   16   17   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22
CONECT   22   23   25   60
CONECT   23   24   61   62
CONECT   24   63
CONECT   25   26   64   65
CONECT   26   66
END

HMDB0245033
     RDKit          3D
2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol
 66 65  0  0  0  0  0  0  0  0999 V2000
    9.4426    2.0766   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7338    0.9000    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186    1.0538    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465    1.2475   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113    0.1035   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -1.1376   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -1.2937   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -2.6296   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -2.4833   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -1.3412   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9623   -2.9600    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -3.3622   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -3.3626   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -0.4298   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8207   -2.2922   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3809   -2.2186    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -3.0532    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5357    0.4165   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    0.6198    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    0.9017    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    2.1874    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    1.4866    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688   -0.2239    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    1.9307   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    0.1652   -0.3938 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

C₂₃H₄₀O₃

Average Molecular Weight

364.57

Monoisotopic Molecular Weight

364.297745148

IUPAC Name

2-(icosa-5,8,11,14-tetraen-1-yloxy)propane-1,3-diol

Traditional Name

2-(icosa-5,8,11,14-tetraen-1-yloxy)propane-1,3-diol

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO

InChI Identifier

InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3

InChI Key

CUJUUWXZAQHCNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as endocannabinoids. These are arachidonic acid derivatives containing either an N-acetylethanolamine(type 1) or a glycerol(types 2 and 3) moiety attached to the aliphatic tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Endocannabinoids

Sub Class

Not Available

Direct Parent

Endocannabinoids

Alternative Parents

Substituents

2-arachidonylglyceryl-ether-skeleton
Monoalkylglycerol
Monoradylglycerol
Glycerolipid
Glycerol ether
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	6.13	ALOGPS
logP	5.79	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	117.22 m³·mol⁻¹	ChemAxon
Polarizability	45.41 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]+	193.975	30932474
DeepCCS	[M-H]-	191.617	30932474
DeepCCS	[M-2H]-	224.503	30932474
DeepCCS	[M+Na]+	200.068	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol	CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO	2818.8	Standard polar	33892256
2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol	CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO	2416.6	Standard non polar	33892256
2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol	CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO	2764.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00c0-9152000000-4f071d1ae17fba4da471	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol GC-MS (TBDMS_2_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 - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol 10V, Positive-QTOF	splash10-0100-9475000000-1098e6232c1c00d8484d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol 20V, Positive-QTOF	splash10-0a4i-9421000000-67ab03b66d2ae0920375	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol 40V, Positive-QTOF	splash10-067m-9200000000-d2ec4200655bc27e732f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol 10V, Negative-QTOF	splash10-0abc-9001000000-cd0050820da64ef90ba7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol 20V, Negative-QTOF	splash10-0a4i-9010000000-7045d2ee77595c5503b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol 40V, Negative-QTOF	splash10-0a4i-9020000000-198f23cabc0a4832fd4f	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

21233166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394295

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 2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol (HMDB0245033)

MOL for HMDB0245033 (2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol)

3D MOL for HMDB0245033 (2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol)

3D SDF for HMDB0245033 (2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol)

3D-SDF for HMDB0245033 (2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol)

PDB for HMDB0245033 (2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol)

3D PDB for HMDB0245033 (2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol)

SMILES for HMDB0245033 (2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol)

INCHI for HMDB0245033 (2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol)

Structure for HMDB0245033 (2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol)

3D Structure for HMDB0245033 (2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoxy]propane-1,3-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra