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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-05-05 02:37:39 UTC

Update Date

2022-11-30 19:16:01 UTC

HMDB ID

HMDB0072848

Secondary Accession Numbers

HMDB72848

Metabolite Identification

Common Name

MG(0:0/a-17:0/0:0)[rac]

Description

MG(0:0/a-17:0/0:0) 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/a-17:0/0:0) is made up of one 14-methylhexadecanoyl(R2).

Structure

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

HMDB0072848
     RDKit          3D
MG(0:0/a-17:0/0:0)[rac]
 64 63  0  0  0  0  0  0  0  0999 V2000
   -7.0277    3.3117   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    3.0735   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    1.6182   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    0.6845   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    1.4809    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    0.0525    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -0.0812    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -1.5218    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -1.7227    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -0.9085    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -1.2237    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -2.6668   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0935    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -2.4854    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -2.6346   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -2.0868   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -0.5847   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.0382   -3.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    0.1607   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.5513   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    2.0829   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722    1.7118   -1.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    1.9841    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    1.4787    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8922    3.4170   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    2.4694   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8876    4.2737   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    3.3471    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    3.6695   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    1.3110   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807    0.5397    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464    1.0639   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3159   -0.3106   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    2.1691   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    1.8420    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -0.6479    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -0.1883   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406    0.2848    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.5938    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -2.1199    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -1.8385    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -2.7813    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -1.3144    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -1.1011    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.1621    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.5148   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.0446   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -3.2463    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -2.9220   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -4.2140    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -2.9318    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -2.9795    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.4083    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657   -2.2453   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -3.7366   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -2.5014   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -2.3304   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    2.0464   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    3.1697   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    1.6763    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    1.2443   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    1.7156    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    3.0893    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    2.0734    1.7581 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
  3  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  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
M  END

2-14-methylhexadecanoyl-sn-glycerol MG(0:0/a-17:0/0:0)[rac]
  Mrv1652303032023402D          

 25 24  0  0  1  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
   11.7206   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206   -7.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   -8.1458    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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0072848

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O4/c1-3-18(2)14-12-10-8-6-4-5-7-9-11-13-15-20(23)24-19(16-21)17-22/h18-19,21-22H,3-17H2,1-2H3

> <INCHI_KEY>
AQSKXIXYJLNBDB-UHFFFAOYSA-N

> <FORMULA>
C20H40O4

> <MOLECULAR_WEIGHT>
344.536

> <EXACT_MASS>
344.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
43.9835938580881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl 14-methylhexadecanoate

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.369058976

> <ALOGPS_LOGS>
-4.92

> <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>
98.65609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl 14-methylhexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0072848
     RDKit          3D
MG(0:0/a-17:0/0:0)[rac]
 64 63  0  0  0  0  0  0  0  0999 V2000
   -7.0277    3.3117   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    3.0735   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    1.6182   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    0.6845   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    1.4809    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    0.0525    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -0.0812    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -1.5218    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -1.7227    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -0.9085    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -1.2237    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -2.6668   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0935    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -2.4854    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -2.6346   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -2.0868   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -0.5847   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.0382   -3.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    0.1607   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.5513   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    2.0829   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722    1.7118   -1.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    1.9841    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    1.4787    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8922    3.4170   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    2.4694   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8876    4.2737   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    3.3471    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    3.6695   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    1.3110   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807    0.5397    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464    1.0639   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3159   -0.3106   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    2.1691   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    1.8420    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -0.6479    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -0.1883   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406    0.2848    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.5938    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -2.1199    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -1.8385    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -2.7813    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -1.3144    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -1.1011    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.1621    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.5148   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.0446   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -3.2463    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -2.9220   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -4.2140    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -2.9318    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -2.9795    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.4083    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657   -2.2453   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -3.7366   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -2.5014   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -2.3304   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    2.0464   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    3.1697   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    1.6763    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    1.2443   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    1.7156    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    3.0893    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    2.0734    1.7581 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
  3  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  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2-14-methylhexadecanoyl-sn-glycerol MG(0:0/a-17:0/
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      21.878 -15.974   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.878 -14.434   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.545 -15.205   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                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0072848
HETATM    1  C1  UNL     1      -7.028   3.312  -1.371  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.798   3.073  -0.521  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.372   1.618  -0.563  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.434   0.684  -0.059  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.120   1.481   0.271  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.618   0.053   0.288  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.369  -0.081   1.121  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.919  -1.522   1.098  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.660  -1.723   1.926  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.486  -0.908   1.436  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.876  -1.224   0.008  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.284  -2.667  -0.158  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.441  -3.094   0.643  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.769  -2.485   0.457  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.489  -2.635  -0.815  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.974  -2.087  -2.073  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.830  -0.585  -2.045  1.00  0.00           C  
HETATM   18  O1  UNL     1       3.341   0.038  -3.020  1.00  0.00           O  
HETATM   19  O2  UNL     1       4.231   0.161  -0.945  1.00  0.00           O  
HETATM   20  C18 UNL     1       4.136   1.551  -0.833  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.560   2.083  -0.698  1.00  0.00           C  
HETATM   22  O3  UNL     1       6.272   1.712  -1.841  1.00  0.00           O  
HETATM   23  C20 UNL     1       3.363   1.984   0.387  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.035   1.479   1.522  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.892   3.417  -0.685  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.228   2.469  -2.048  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.888   4.274  -1.890  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.991   3.347   0.529  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.933   3.670  -0.866  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.109   1.311  -1.599  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.381   0.540   1.042  1.00  0.00           H  
HETATM   32  H8  UNL     1      -7.446   1.064  -0.339  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.316  -0.311  -0.553  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.370   2.169  -0.167  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.301   1.842   1.316  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.413  -0.648   0.601  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.317  -0.188  -0.767  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.541   0.285   2.149  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.606   0.594   0.661  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.760  -2.120   1.506  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.750  -1.838   0.053  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.437  -2.781   2.093  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.920  -1.314   2.948  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.348  -1.101   2.118  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.205   0.162   1.470  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.678  -0.515  -0.243  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.000  -1.045  -0.628  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.374  -3.246   0.243  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.277  -2.922  -1.218  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.572  -4.214   0.585  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.172  -2.932   1.738  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.438  -2.979   1.248  1.00  0.00           H  
HETATM   53  H29 UNL     1       3.778  -1.408   0.832  1.00  0.00           H  
HETATM   54  H30 UNL     1       5.566  -2.245  -0.719  1.00  0.00           H  
HETATM   55  H31 UNL     1       4.684  -3.737  -0.995  1.00  0.00           H  
HETATM   56  H32 UNL     1       3.080  -2.501  -2.518  1.00  0.00           H  
HETATM   57  H33 UNL     1       4.784  -2.330  -2.860  1.00  0.00           H  
HETATM   58  H34 UNL     1       3.698   2.046  -1.719  1.00  0.00           H  
HETATM   59  H35 UNL     1       5.490   3.170  -0.574  1.00  0.00           H  
HETATM   60  H36 UNL     1       6.056   1.676   0.213  1.00  0.00           H  
HETATM   61  H37 UNL     1       7.111   1.244  -1.635  1.00  0.00           H  
HETATM   62  H38 UNL     1       2.308   1.716   0.366  1.00  0.00           H  
HETATM   63  H39 UNL     1       3.418   3.089   0.494  1.00  0.00           H  
HETATM   64  H40 UNL     1       4.786   2.073   1.758  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    5   30
CONECT    4   31   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   23   58
CONECT   21   22   59   60
CONECT   22   61
CONECT   23   24   62   63
CONECT   24   64
END

HMDB0072848
     RDKit          3D
MG(0:0/a-17:0/0:0)[rac]
 64 63  0  0  0  0  0  0  0  0999 V2000
   -7.0277    3.3117   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    3.0735   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    1.6182   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    0.6845   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    1.4809    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    0.0525    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -0.0812    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -1.5218    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -1.7227    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -0.9085    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -1.2237    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -2.6668   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0935    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -2.4854    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -2.6346   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -2.0868   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -0.5847   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.0382   -3.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    0.1607   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.5513   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    2.0829   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722    1.7118   -1.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    1.9841    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    1.4787    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8922    3.4170   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    2.4694   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8876    4.2737   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    3.3471    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    3.6695   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    1.3110   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807    0.5397    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464    1.0639   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3159   -0.3106   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    2.1691   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    1.8420    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -0.6479    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -0.1883   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406    0.2848    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.5938    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -2.1199    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -1.8385    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -2.7813    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -1.3144    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -1.1011    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.1621    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.5148   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.0446   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -3.2463    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -2.9220   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -4.2140    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -2.9318    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -2.9795    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.4083    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657   -2.2453   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -3.7366   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -2.5014   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -2.3304   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    2.0464   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    3.1697   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    1.6763    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    1.2443   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    1.7156    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    3.0893    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    2.0734    1.7581 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
  3  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  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₄₀O₄

Average Molecular Weight

344.536

Monoisotopic Molecular Weight

344.292659768

IUPAC Name

1,3-dihydroxypropan-2-yl 14-methylhexadecanoate

Traditional Name

1,3-dihydroxypropan-2-yl 14-methylhexadecanoate

CAS Registry Number

Not Available

SMILES

[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C20H40O4/c1-3-18(2)14-12-10-8-6-4-5-7-9-11-13-15-20(23)24-19(16-21)17-22/h18-19,21-22H,3-17H2,1-2H3

InChI Key

AQSKXIXYJLNBDB-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

Cellular substructure

Cell membrane (HMDB: HMDB0072848)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0072848)

Source

Endogenous

Endogenous (HMDB: HMDB0072848)

Animal

Animal (HMDB: HMDB0072848)

Exogenous

Food

Food (HMDB: HMDB0072848)

Animal origin

Bovine

Venison

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

Lagomorph

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Poultry

Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
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)

Equine

Horse (FooDB: FOOD00378)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0072848)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0072848)

Lipid metabolism pathway (HMDB: HMDB0072848)

Biochemical process

Lipid transport (HMDB: HMDB0072848)

Role

Biological role

Energy source (HMDB: HMDB0072848)

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	6.23	ALOGPS
logP	5.37	ChemAxon
logS	-4.9	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	18	ChemAxon
Refractivity	98.66 m³·mol⁻¹	ChemAxon
Polarizability	43.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	190.686	31661259
DarkChem	[M-H]-	190.872	31661259
DeepCCS	[M+H]+	191.793	30932474
DeepCCS	[M-H]-	189.435	30932474
DeepCCS	[M-2H]-	222.604	30932474
DeepCCS	[M+Na]+	197.886	30932474
AllCCS	[M+H]+	196.3	32859911
AllCCS	[M+H-H2O]+	193.9	32859911
AllCCS	[M+NH4]+	198.6	32859911
AllCCS	[M+Na]+	199.3	32859911
AllCCS	[M-H]-	191.8	32859911
AllCCS	[M+Na-2H]-	193.5	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
MG(0:0/a-17:0/0:0)[rac]	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCC(C)CC	3359.8	Standard polar	33892256
MG(0:0/a-17:0/0:0)[rac]	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCC(C)CC	2408.2	Standard non polar	33892256
MG(0:0/a-17:0/0:0)[rac]	[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCC(C)CC	2596.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MG(0:0/a-17:0/0:0)[rac],1TMS,isomer #1	CCC(C)CCCCCCCCCCCCC(=O)OC(CO)CO[Si](C)(C)C	2590.5	Semi standard non polar	33892256
MG(0:0/a-17:0/0:0)[rac],2TMS,isomer #1	CCC(C)CCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C	2621.4	Semi standard non polar	33892256
MG(0:0/a-17:0/0:0)[rac],1TBDMS,isomer #1	CCC(C)CCCCCCCCCCCCC(=O)OC(CO)CO[Si](C)(C)C(C)(C)C	2836.8	Semi standard non polar	33892256
MG(0:0/a-17:0/0:0)[rac],2TBDMS,isomer #1	CCC(C)CCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3122.4	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/a-17:0/0:0)[rac] GC-MS (2 TMS) - 70eV, Positive	splash10-0g29-9570100000-b2e6cb20c45e63202039	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 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/a-17:0/0:0)[rac] 10V, Positive-QTOF	splash10-03di-0009000000-40e46287cec0cda0efc6	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 20V, Positive-QTOF	splash10-03do-0009000000-fdecc9a36edaaa1e14ff	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 40V, Positive-QTOF	splash10-03e6-0049000000-09ddbaf28991c90d9474	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 10V, Positive-QTOF	splash10-03di-0009000000-99aaa08ead9814d93e18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 20V, Positive-QTOF	splash10-01ox-0009000000-d847f95971667919af7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 40V, Positive-QTOF	splash10-000o-0079000000-09474bcb9e528f6f3fb2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 10V, Negative-QTOF	splash10-006x-9042000000-98cc60dc197c836f5787	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 20V, Negative-QTOF	splash10-0udi-5090000000-a7feb5b0f7903881d6a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 40V, Negative-QTOF	splash10-0udi-6390000000-28648e2bfc444f835bc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 10V, Positive-QTOF	splash10-0002-0009000000-7bd4835b4b395128ab2a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 20V, Positive-QTOF	splash10-00dk-0079000000-192a4c4f0040e9eacbbd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 40V, Positive-QTOF	splash10-05i0-0095000000-2d1ed5b979d6ade742a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 10V, Positive-QTOF	splash10-014i-0009000000-ba8b38547b7d11649983	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 20V, Positive-QTOF	splash10-014i-0009000000-ba8b38547b7d11649983	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(0:0/a-17:0/0:0)[rac] 40V, Positive-QTOF	splash10-0aox-0059000000-f103665abb9c4817a56e	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

FDB044849

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

131779635

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/a-17:0/0:0)[rac] (HMDB0072848)

MOL for HMDB0072848 (MG(0:0/a-17:0/0:0)[rac])

3D MOL for HMDB0072848 (MG(0:0/a-17:0/0:0)[rac])

3D SDF for HMDB0072848 (MG(0:0/a-17:0/0:0)[rac])

3D-SDF for HMDB0072848 (MG(0:0/a-17:0/0:0)[rac])

PDB for HMDB0072848 (MG(0:0/a-17:0/0:0)[rac])

3D PDB for HMDB0072848 (MG(0:0/a-17:0/0:0)[rac])

SMILES for HMDB0072848 (MG(0:0/a-17:0/0:0)[rac])

INCHI for HMDB0072848 (MG(0:0/a-17:0/0:0)[rac])

Structure for HMDB0072848 (MG(0:0/a-17:0/0:0)[rac])

3D Structure for HMDB0072848 (MG(0:0/a-17:0/0:0)[rac])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra