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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-05-05 02:37:48 UTC

Update Date

2022-11-30 19:16:01 UTC

HMDB ID

HMDB0072849

Secondary Accession Numbers

HMDB72849

Metabolite Identification

Common Name

MG(0:0/i-15:0/0:0)

Description

MG(0:0/i-15:0/0:0) belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(0:0/i-15:0/0:0) is made up of one 13-methyltetradecanoyl(R2).

Structure

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

HMDB0072849
     RDKit          3D
MG(0:0/i-15:0/0:0)
 58 57  0  0  0  0  0  0  0  0999 V2000
   -5.3029   -1.0777    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422   -0.9652    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3727   -0.9505    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    0.3344   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.4264   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.6959   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    1.7292   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    1.6661    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    1.8246    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.9310   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.9014   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0124   -1.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -1.4524   -1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -2.1079   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -1.7695    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -2.2470    1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.9129    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -0.5917    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -1.0778    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -2.4538    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.8987    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    1.6163    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610   -0.1015    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370   -1.5686    2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.7273    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231   -1.8200   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6765   -1.9666    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7627   -0.6444   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6682   -0.2578    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.1468    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    0.3949   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -0.4265   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    0.4011    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    1.8428   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    2.5929   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    0.7441   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    2.5224   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    2.4729    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    0.6886    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    2.9243    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.7601    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.1285    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    1.2527    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    1.9439   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    0.6811   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.2349   -3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    0.4093   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.8750   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.8974   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -3.2564   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -2.1781    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -1.0883    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -0.6288   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -0.8498    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8518   -2.7411   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407    1.0616    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    1.1676    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    2.5089    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
M  END

2-13-methyltetradecanoyl-sn-glycerol MG(0:0/i-15:0/0:0)
  Mrv1652303032023402D          

 23 22  0  0  0  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  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
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0072849

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(CO)(CO)OC(=O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O4/c1-16(2)12-10-8-6-4-3-5-7-9-11-13-18(21)22-17(14-19)15-20/h16-17,19-20H,3-15H2,1-2H3

> <INCHI_KEY>
HDTLUTGUCYULDT-UHFFFAOYSA-N

> <FORMULA>
C18H36O4

> <MOLECULAR_WEIGHT>
316.482

> <EXACT_MASS>
316.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.87581696109701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl 13-methyltetradecanoate

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.479921646000001

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619369539545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372843553583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262365

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
89.45409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl 13-methyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0072849
     RDKit          3D
MG(0:0/i-15:0/0:0)
 58 57  0  0  0  0  0  0  0  0999 V2000
   -5.3029   -1.0777    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422   -0.9652    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3727   -0.9505    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    0.3344   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.4264   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.6959   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    1.7292   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    1.6661    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    1.8246    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.9310   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.9014   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0124   -1.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -1.4524   -1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -2.1079   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -1.7695    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -2.2470    1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.9129    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -0.5917    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -1.0778    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -2.4538    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.8987    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    1.6163    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610   -0.1015    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370   -1.5686    2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.7273    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231   -1.8200   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6765   -1.9666    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7627   -0.6444   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6682   -0.2578    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.1468    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    0.3949   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -0.4265   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    0.4011    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    1.8428   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    2.5929   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    0.7441   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    2.5224   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    2.4729    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    0.6886    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    2.9243    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.7601    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.1285    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    1.2527    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    1.9439   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    0.6811   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.2349   -3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    0.4093   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.8750   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.8974   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -3.2564   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -2.1781    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -1.0883    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -0.6288   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -0.8498    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8518   -2.7411   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407    1.0616    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    1.1676    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    2.5089    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2-13-methyltetradecanoyl-sn-glycerol MG(0:0/i-15:0
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.211 -16.743   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3                                                            
CONECT    6    2    8                                                       
CONECT    7    2                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0072849
HETATM    1  C1  UNL     1      -5.303  -1.078   1.879  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.842  -0.965   0.478  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.373  -0.950   0.573  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.441   0.334  -0.186  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.919   0.426  -0.257  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.477   1.696  -0.907  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.928   1.729  -0.982  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.361   1.666   0.383  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.093   1.825   0.558  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.084   0.931  -0.066  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.250   0.901  -1.527  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.339  -0.012  -1.994  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.262  -1.452  -1.809  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.172  -2.108  -0.508  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.284  -1.770   0.437  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.338  -2.247   1.596  1.00  0.00           O  
HETATM   17  O2  UNL     1       4.305  -0.913   0.072  1.00  0.00           O  
HETATM   18  C16 UNL     1       5.362  -0.592   0.970  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.637  -1.078   0.314  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.506  -2.454   0.128  1.00  0.00           O  
HETATM   21  C18 UNL     1       5.413   0.899   1.240  1.00  0.00           C  
HETATM   22  O4  UNL     1       5.620   1.616   0.069  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.061  -0.101   2.336  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.037  -1.569   2.575  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.381  -1.727   1.887  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.523  -1.820  -0.169  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.677  -1.967   0.890  1.00  0.00           H  
HETATM   28  H6  UNL     1      -7.763  -0.644  -0.406  1.00  0.00           H  
HETATM   29  H7  UNL     1      -7.668  -0.258   1.384  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.858   1.147   0.441  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.914   0.395  -1.168  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.532  -0.426  -0.841  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.608   0.401   0.824  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.853   1.843  -1.917  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.770   2.593  -0.304  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.681   0.744  -1.491  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.563   2.522  -1.612  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.905   2.473   0.982  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.677   0.689   0.885  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.370   2.924   0.389  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.265   1.760   1.702  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.897  -0.129   0.275  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.096   1.253   0.356  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.503   1.944  -1.916  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.304   0.681  -2.106  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.513   0.235  -3.113  1.00  0.00           H  
HETATM   47  H25 UNL     1       3.298   0.409  -1.551  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.396  -1.875  -2.432  1.00  0.00           H  
HETATM   49  H27 UNL     1       3.209  -1.897  -2.314  1.00  0.00           H  
HETATM   50  H28 UNL     1       2.340  -3.256  -0.773  1.00  0.00           H  
HETATM   51  H29 UNL     1       1.247  -2.178   0.037  1.00  0.00           H  
HETATM   52  H30 UNL     1       5.268  -1.088   1.941  1.00  0.00           H  
HETATM   53  H31 UNL     1       6.714  -0.629  -0.702  1.00  0.00           H  
HETATM   54  H32 UNL     1       7.515  -0.850   0.948  1.00  0.00           H  
HETATM   55  H33 UNL     1       6.852  -2.741  -0.755  1.00  0.00           H  
HETATM   56  H34 UNL     1       6.241   1.062   1.959  1.00  0.00           H  
HETATM   57  H35 UNL     1       4.472   1.168   1.740  1.00  0.00           H  
HETATM   58  H36 UNL     1       5.953   2.509   0.337  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   21   52
CONECT   19   20   53   54
CONECT   20   55
CONECT   21   22   56   57
CONECT   22   58
END

HMDB0072849
     RDKit          3D
MG(0:0/i-15:0/0:0)
 58 57  0  0  0  0  0  0  0  0999 V2000
   -5.3029   -1.0777    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422   -0.9652    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3727   -0.9505    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    0.3344   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.4264   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.6959   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    1.7292   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    1.6661    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    1.8246    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.9310   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.9014   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.0124   -1.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -1.4524   -1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -2.1079   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -1.7695    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -2.2470    1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.9129    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -0.5917    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -1.0778    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -2.4538    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.8987    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    1.6163    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610   -0.1015    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370   -1.5686    2.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.7273    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231   -1.8200   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6765   -1.9666    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7627   -0.6444   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6682   -0.2578    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.1468    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    0.3949   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -0.4265   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    0.4011    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    1.8428   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    2.5929   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    0.7441   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    2.5224   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    2.4729    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    0.6886    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    2.9243    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.7601    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.1285    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    1.2527    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    1.9439   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    0.6811   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.2349   -3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    0.4093   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.8750   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.8974   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399   -3.2564   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -2.1781    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -1.0883    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -0.6288   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -0.8498    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8518   -2.7411   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407    1.0616    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    1.1676    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    2.5089    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerolipid	MetBuilder, HMDB
2-13-Methyltetradecanoyl-sn-glycerol	MetBuilder, HMDB
Glycerolipid(0:0/i-15:0/0:0)	MetBuilder, HMDB
1-Monoacylglyceride	MetBuilder, HMDB
1-Monoacylglycerol	MetBuilder, HMDB
MG(0:0)	MetBuilder, HMDB
MAG(0:0)	MetBuilder, HMDB
MAG(0:0/i-15:0/0:0)	MetBuilder, HMDB

Chemical Formula

C₁₈H₃₆O₄

Average Molecular Weight

316.482

Monoisotopic Molecular Weight

316.261359639

IUPAC Name

1,3-dihydroxypropan-2-yl 13-methyltetradecanoate

Traditional Name

1,3-dihydroxypropan-2-yl 13-methyltetradecanoate

CAS Registry Number

Not Available

SMILES

[H]C(CO)(CO)OC(=O)CCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C18H36O4/c1-16(2)12-10-8-6-4-3-5-7-9-11-13-18(21)22-17(14-19)15-20/h16-17,19-20H,3-15H2,1-2H3

InChI Key

HDTLUTGUCYULDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

2-monoacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0072849)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0072849)

Source

Endogenous

Endogenous (HMDB: HMDB0072849)

Animal

Animal (HMDB: HMDB0072849)

Exogenous

Food

Food (HMDB: HMDB0072849)

Animal origin

Bovine

Swine

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Poultry

Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)

Venison

Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)
Deer (FooDB: FOOD00524)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0072849)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0072849)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0072849)

Role

Biological role

Energy source (HMDB: HMDB0072849)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.06	ALOGPS
logP	4.48	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.28	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	16	ChemAxon
Refractivity	89.45 m³·mol⁻¹	ChemAxon
Polarizability	39.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	179.602	31661259
DarkChem	[M-H]-	176.136	31661259
DeepCCS	[M+H]+	187.717	30932474
DeepCCS	[M-H]-	185.359	30932474
DeepCCS	[M-2H]-	218.385	30932474
DeepCCS	[M+Na]+	193.81	30932474
AllCCS	[M+H]+	186.4	32859911
AllCCS	[M+H-H2O]+	183.7	32859911
AllCCS	[M+NH4]+	188.8	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
MG(0:0/i-15:0/0:0)	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCC(C)C	3234.3	Standard polar	33892256
MG(0:0/i-15:0/0:0)	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCC(C)C	2210.5	Standard non polar	33892256
MG(0:0/i-15:0/0:0)	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCC(C)C	2382.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MG(0:0/i-15:0/0:0),1TMS,isomer #1	CC(C)CCCCCCCCCCCC(=O)OC(CO)CO[Si](C)(C)C	2387.5	Semi standard non polar	33892256
MG(0:0/i-15:0/0:0),2TMS,isomer #1	CC(C)CCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C	2437.2	Semi standard non polar	33892256
MG(0:0/i-15:0/0:0),1TBDMS,isomer #1	CC(C)CCCCCCCCCCCC(=O)OC(CO)CO[Si](C)(C)C(C)(C)C	2627.1	Semi standard non polar	33892256
MG(0:0/i-15:0/0:0),2TBDMS,isomer #1	CC(C)CCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2916.1	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 - MG(0:0/i-15:0/0:0) GC-MS (2 TMS) - 70eV, Positive	splash10-0gkc-9760000000-98be4d02c6b7f16a251c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(0:0/i-15:0/0:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 10V, Positive-QTOF	splash10-001i-0009000000-376273c297dac2084ed9	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 20V, Positive-QTOF	splash10-0160-0009000000-cc44f710dbe02018b008	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 40V, Positive-QTOF	splash10-04ji-0049000000-bde372a6a133a00938ac	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 10V, Positive-QTOF	splash10-001i-0009000000-4763efb61a121321c45d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 20V, Positive-QTOF	splash10-0159-0009000000-75fc27d0b888e5c1fcb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 40V, Positive-QTOF	splash10-04i0-0079000000-bed86c48cc9411f815d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 10V, Positive-QTOF	splash10-000i-0009000000-d2466a605c1967d8839e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 20V, Positive-QTOF	splash10-000i-0009000000-d2466a605c1967d8839e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 40V, Positive-QTOF	splash10-0169-0093000000-cea5db71e9df5baed34b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 10V, Negative-QTOF	splash10-00dl-9042000000-3e6094f2e7dfce03f49f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 20V, Negative-QTOF	splash10-00di-5090000000-73ba9decd71a3b11569f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 40V, Negative-QTOF	splash10-00dl-5690000000-8fe501484380b3594e24	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 10V, Positive-QTOF	splash10-014i-0009000000-8d2b85b90b3bbed59004	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 20V, Positive-QTOF	splash10-014o-0097000000-3151df4cd93bf94b8a3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/i-15:0/0:0) 40V, Positive-QTOF	splash10-002g-0090000000-bb2a73bc302425c59f85	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB044850

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

131779636

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

Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
Lopez-Lopez A, Lopez-Sabater MC, Campoy-Folgoso C, Rivero-Urgell M, Castellote-Bargallo AI: Fatty acid and sn-2 fatty acid composition in human milk from Granada (Spain) and in infant formulas. Eur J Clin Nutr. 2002 Dec;56(12):1242-54. [PubMed:12494309 ]
Jenkins B, West JA, Koulman A: A review of odd-chain fatty acid metabolism and the role of pentadecanoic Acid (c15:0) and heptadecanoic Acid (c17:0) in health and disease. Molecules. 2015 Jan 30;20(2):2425-44. doi: 10.3390/molecules20022425. [PubMed:25647578 ]
Kingsbury KJ, Morgan DM: The analysis of the fatty acids of normal human depot fat by gas-liquid chromatography. Biochem J. 1964 Jan;90(1):140-7. [PubMed:5832283 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for MG(0:0/i-15:0/0:0) (HMDB0072849)

MOL for HMDB0072849 (MG(0:0/i-15:0/0:0))

3D MOL for HMDB0072849 (MG(0:0/i-15:0/0:0))

3D SDF for HMDB0072849 (MG(0:0/i-15:0/0:0))

3D-SDF for HMDB0072849 (MG(0:0/i-15:0/0:0))

PDB for HMDB0072849 (MG(0:0/i-15:0/0:0))

3D PDB for HMDB0072849 (MG(0:0/i-15:0/0:0))

SMILES for HMDB0072849 (MG(0:0/i-15:0/0:0))

INCHI for HMDB0072849 (MG(0:0/i-15:0/0:0))

Structure for HMDB0072849 (MG(0:0/i-15:0/0:0))

3D Structure for HMDB0072849 (MG(0:0/i-15:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra