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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:19:45 UTC

Update Date

2021-09-26 23:09:11 UTC

HMDB ID

HMDB0254854

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Monoelaidin

Description

Glyceryl monooleate, also known as monolein or mono-oleoylglycerol, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Glyceryl monooleate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Monoelaidin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Monoelaidin 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

HMDB0254854
     RDKit          3D
Monoelaidin
 65 64  0  0  0  0  0  0  0  0999 V2000
    9.0380    1.4511   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    2.1719   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392    1.3211   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761    1.1948   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.3879   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -0.9885   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -1.9157   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -2.0825    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -2.9902    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -2.7387    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -1.4279    2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643   -0.9037    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    0.4160    2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    1.0876    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    0.4354    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -0.7630    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.2687    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874   -0.2959    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094    0.6999    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848   -0.3794   -0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544    0.5462   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5334    0.6590   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1407   -0.5711   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406    1.5599   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0202    2.8382   -1.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981    0.3746   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380    1.7935   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    1.7120    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    2.2417   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    3.1828   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694    1.7415   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    0.2979   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    2.2199    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    0.7379    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    0.4400    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    0.9235   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -0.8983   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130   -1.4755   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -2.9122   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -1.5913   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -2.5065    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -1.0856    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -4.0438    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -3.5230    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.6979    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -1.4966    3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -1.6525    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.0002    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.3211    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    1.1308    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    2.1023    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    1.4418    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    1.2612    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    0.2436    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.3352   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -1.5655    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -2.2711    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059   -1.4539    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7203    0.2230   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706    1.5438   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2585    1.1285    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8116   -0.6870   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944    1.0859   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5092    1.5992   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9206    3.0057   -2.3501 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
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
M  END


  Mrv0541 01301516582D          

 25 24  0  0  0  0            999 V2000
   -3.3217   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  4  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254854

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3

> <INCHI_KEY>
RZRNAYUHWVFMIP-UHFFFAOYSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.547

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.4322221532247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropyl octadec-9-enoate

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
5.609255553000001

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.42609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254854
     RDKit          3D
Monoelaidin
 65 64  0  0  0  0  0  0  0  0999 V2000
    9.0380    1.4511   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    2.1719   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392    1.3211   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761    1.1948   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.3879   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -0.9885   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -1.9157   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -2.0825    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -2.9902    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -2.7387    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -1.4279    2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643   -0.9037    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    0.4160    2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    1.0876    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    0.4354    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -0.7630    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.2687    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874   -0.2959    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094    0.6999    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848   -0.3794   -0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544    0.5462   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5334    0.6590   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1407   -0.5711   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406    1.5599   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0202    2.8382   -1.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981    0.3746   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380    1.7935   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    1.7120    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    2.2417   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    3.1828   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694    1.7415   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    0.2979   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    2.2199    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    0.7379    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    0.4400    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    0.9235   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -0.8983   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130   -1.4755   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -2.9122   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -1.5913   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -2.5065    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -1.0856    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -4.0438    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -3.5230    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.6979    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -1.4966    3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -1.6525    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.0002    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.3211    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    1.1308    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    2.1023    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    1.4418    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    1.2612    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    0.2436    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.3352   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -1.5655    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -2.2711    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059   -1.4539    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7203    0.2230   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706    1.5438   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2585    1.1285    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8116   -0.6870   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944    1.0859   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5092    1.5992   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9206    3.0057   -2.3501 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
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
M  END

HEADER    PROTEIN                                 30-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-15         0                                  
HETATM    1  C   UNK     0      -6.200  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.867  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.533  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.199  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.866  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.468  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.802  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.135  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.469  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      23.140  -3.231   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.473  -1.691   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.806  -3.231   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   21                                                       
CONECT   18   20   22                                                       
CONECT   19   20   25                                                       
CONECT   20   18   19   23                                                  
CONECT   21   17   24   25                                                  
CONECT   22   18                                                            
CONECT   23   20                                                            
CONECT   24   21                                                            
CONECT   25   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0254854
HETATM    1  C1  UNL     1       9.038   1.451  -0.735  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.015   2.172  -1.595  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.739   1.321  -1.620  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.276   1.195  -0.205  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.012   0.388  -0.039  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.235  -0.989  -0.561  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.054  -1.916  -0.436  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.670  -2.083   1.041  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.546  -2.990   1.209  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.390  -2.739   1.741  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.002  -1.428   2.290  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.264  -0.904   1.543  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.658   0.416   2.091  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.772   1.088   1.435  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.083   0.435   1.340  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.263  -0.763   0.487  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.689  -1.269   0.634  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.687  -0.296   0.222  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.009   0.700   0.927  1.00  0.00           O  
HETATM   20  O2  UNL     1      -6.385  -0.379  -0.997  1.00  0.00           O  
HETATM   21  C19 UNL     1      -7.354   0.546  -1.411  1.00  0.00           C  
HETATM   22  C20 UNL     1      -8.533   0.659  -0.467  1.00  0.00           C  
HETATM   23  O3  UNL     1      -9.141  -0.571  -0.346  1.00  0.00           O  
HETATM   24  C21 UNL     1      -9.541   1.560  -1.202  1.00  0.00           C  
HETATM   25  O4  UNL     1      -9.020   2.838  -1.382  1.00  0.00           O  
HETATM   26  H1  UNL     1       8.898   0.375  -0.822  1.00  0.00           H  
HETATM   27  H2  UNL     1      10.038   1.794  -1.106  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.902   1.712   0.344  1.00  0.00           H  
HETATM   29  H4  UNL     1       8.375   2.242  -2.642  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.801   3.183  -1.233  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.969   1.742  -2.267  1.00  0.00           H  
HETATM   32  H7  UNL     1       7.012   0.298  -1.996  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.139   2.220   0.212  1.00  0.00           H  
HETATM   34  H9  UNL     1       7.084   0.738   0.435  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.751   0.440   1.038  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.182   0.924  -0.570  1.00  0.00           H  
HETATM   37  H12 UNL     1       5.433  -0.898  -1.669  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.113  -1.476  -0.142  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.370  -2.912  -0.793  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.191  -1.591  -1.038  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.616  -2.506   1.509  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.498  -1.086   1.427  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.685  -4.044   0.833  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.606  -3.523   1.815  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.797  -0.698   2.216  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.672  -1.497   3.360  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.027  -1.653   1.931  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.078  -1.000   0.495  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.919   0.321   3.200  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.226   1.131   2.115  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.950   2.102   1.940  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.476   1.442   0.380  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.821   1.261   1.034  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.428   0.244   2.412  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.278  -0.335  -0.598  1.00  0.00           H  
HETATM   56  H31 UNL     1      -2.552  -1.566   0.529  1.00  0.00           H  
HETATM   57  H32 UNL     1      -4.816  -2.271   0.174  1.00  0.00           H  
HETATM   58  H33 UNL     1      -4.806  -1.454   1.739  1.00  0.00           H  
HETATM   59  H34 UNL     1      -7.720   0.223  -2.401  1.00  0.00           H  
HETATM   60  H35 UNL     1      -6.871   1.544  -1.517  1.00  0.00           H  
HETATM   61  H36 UNL     1      -8.258   1.128   0.483  1.00  0.00           H  
HETATM   62  H37 UNL     1      -9.812  -0.687  -1.036  1.00  0.00           H  
HETATM   63  H38 UNL     1      -9.694   1.086  -2.192  1.00  0.00           H  
HETATM   64  H39 UNL     1     -10.509   1.599  -0.634  1.00  0.00           H  
HETATM   65  H40 UNL     1      -8.921   3.006  -2.350  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   10   43
CONECT   10   11   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   59   60
CONECT   22   23   24   61
CONECT   23   62
CONECT   24   25   63   64
CONECT   25   65
END

HMDB0254854
     RDKit          3D
Monoelaidin
 65 64  0  0  0  0  0  0  0  0999 V2000
    9.0380    1.4511   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    2.1719   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392    1.3211   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761    1.1948   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.3879   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -0.9885   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -1.9157   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -2.0825    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -2.9902    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -2.7387    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -1.4279    2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643   -0.9037    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    0.4160    2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    1.0876    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    0.4354    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -0.7630    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.2687    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874   -0.2959    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094    0.6999    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848   -0.3794   -0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544    0.5462   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5334    0.6590   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1407   -0.5711   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406    1.5599   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0202    2.8382   -1.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981    0.3746   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380    1.7935   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    1.7120    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    2.2417   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    3.1828   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694    1.7415   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    0.2979   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    2.2199    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    0.7379    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    0.4400    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    0.9235   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -0.8983   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130   -1.4755   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -2.9122   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -1.5913   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -2.5065    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -1.0856    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -4.0438    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -3.5230    1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.6979    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -1.4966    3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -1.6525    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.0002    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.3211    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    1.1308    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    2.1023    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    1.4418    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    1.2612    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    0.2436    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.3352   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -1.5655    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -2.2711    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059   -1.4539    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7203    0.2230   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706    1.5438   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2585    1.1285    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8116   -0.6870   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944    1.0859   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5092    1.5992   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9206    3.0057   -2.3501 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
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glyceryl monooleic acid	Generator
Monolein	MeSH
Monoolein	MeSH
mono-Oleoylglycerol	MeSH
Myverol 18-99	MeSH
Glycerol monooleate	MeSH
Oleic acid monoglyceride	MeSH
Glycerylmonooleate	MeSH
Monoelaidin	MeSH
1-Oleoyl monoglyceride	MeSH
1-Oleoyl-2-glycerol	MeSH
sn-1-O-(cis-9)Octadecenylglycerol	MeSH
Glyceryl monooleate	MeSH
2,3-Dihydroxypropyl octadec-9-enoic acid	Generator

Chemical Formula

C₂₁H₄₀O₄

Average Molecular Weight

356.547

Monoisotopic Molecular Weight

356.292659768

IUPAC Name

2,3-dihydroxypropyl octadec-9-enoate

Traditional Name

2,3-dihydroxypropyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3

InChI Key

RZRNAYUHWVFMIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD-11690 )

Ontology

Not Available

Not Available

Not Available

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	6.32	ALOGPS
logP	5.61	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	104.43 m³·mol⁻¹	ChemAxon
Polarizability	45.43 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]+	193.351	30932474
DeepCCS	[M-H]-	190.801	30932474
DeepCCS	[M-2H]-	224.004	30932474
DeepCCS	[M+Na]+	200.367	30932474
AllCCS	[M+H]+	197.6	32859911
AllCCS	[M+H-H2O]+	195.2	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	193.6	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Monoelaidin	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO	2825.1	Standard polar	33892256
Monoelaidin	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO	2528.2	Standard non polar	33892256
Monoelaidin	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO	2697.1	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 - 2,3-Dihydroxypropyl octadec-9-enoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08g0-9351000000-6825f18216b403e08a08	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octadec-9-enoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octadec-9-enoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octadec-9-enoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octadec-9-enoate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octadec-9-enoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octadec-9-enoate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl octadec-9-enoate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Monoelaidin 10V, Positive-QTOF	splash10-00di-0009000000-6278c7e8ab10862172da	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoelaidin 20V, Positive-QTOF	splash10-00di-0009000000-6278c7e8ab10862172da	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoelaidin 40V, Positive-QTOF	splash10-0boi-0069000000-468bbe23a7c3125ab01c	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoelaidin 10V, Negative-QTOF	splash10-0bu0-2095000000-1a31daacbc20aab69333	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoelaidin 20V, Negative-QTOF	splash10-01q9-4091000000-1c79bdf7de53aef855d3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoelaidin 40V, Negative-QTOF	splash10-08g3-9060000000-263e22464a3e3cd10758	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoelaidin 10V, Positive-QTOF	splash10-00di-0009000000-c35afa1f2479930b2418	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoelaidin 20V, Positive-QTOF	splash10-00di-0009000000-c35afa1f2479930b2418	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoelaidin 40V, Positive-QTOF	splash10-0680-0089000000-0d3d009492bb5cb3f2b1	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

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

33022

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 Monoelaidin (HMDB0254854)

MOL for HMDB0254854 (Monoelaidin)

3D MOL for HMDB0254854 (Monoelaidin)

3D SDF for HMDB0254854 (Monoelaidin)

3D-SDF for HMDB0254854 (Monoelaidin)

PDB for HMDB0254854 (Monoelaidin)

3D PDB for HMDB0254854 (Monoelaidin)

SMILES for HMDB0254854 (Monoelaidin)

INCHI for HMDB0254854 (Monoelaidin)

Structure for HMDB0254854 (Monoelaidin)

3D Structure for HMDB0254854 (Monoelaidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra