MiMeDB: Showing metabocard for TG(12:0/16:1(9Z)/22:0) (MMDBc0033329)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:44:10 UTC

Update Date

2022-08-31 22:35:11 UTC

Metabolite ID

MMDBc0033329

Metabolite Identification

Common Name

TG(12:0/16:1(9Z)/22:0)

Description

TG(12:0/16:1(9Z)/22:0) is a monobehenic acid triglyceride. Triglycerides (TGs or TAGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid trimesters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(12:0/16:1(9Z)/22:0), in particular, consists of one chain of dodecanic acid at the C-1 position, one chain of palmitoleic acid at the C-2 position and one chain of behenic acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. (www.cyberlipid.org, www.wikipedia.org)

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310061800492D          

 62 61  0  0  1  0            999 V2000
   12.6999   -6.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1577  -20.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4759   -7.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6576  -20.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6576   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0183   -7.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9758  -19.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3394   -7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   -7.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4757  -18.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5211   -8.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3367   -7.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7940  -17.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2028   -8.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8367   -8.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2939  -17.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3846   -8.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6550   -8.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6121  -16.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1551   -8.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1121  -15.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9734   -8.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4734   -9.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2917   -9.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7918   -9.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6101   -9.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1102  -10.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2938  -15.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9285  -10.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4285  -11.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7937  -15.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0663   -9.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2468  -10.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9754  -15.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -9.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7469  -11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4753  -14.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9298  -10.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5652  -11.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6570  -14.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1115  -10.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0652  -12.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1570  -14.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7933  -11.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8835  -12.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3387  -14.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8385  -12.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7020  -13.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5203  -13.1027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.9750  -11.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3836  -12.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8386  -13.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4749  -10.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0654  -13.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1568  -12.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6568  -12.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2019  -12.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0203  -13.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4304  -16.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.4303  -15.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.0202  -12.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 22  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 18  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 53 47  1  0  0  0  0
 54 51  2  0  0  0  0
 55 52  2  0  0  0  0
 56 53  2  0  0  0  0
 57 48  1  0  0  0  0
 57 51  1  0  0  0  0
 58 49  1  0  0  0  0
 58 52  1  0  0  0  0
 50 59  1  6  0  0  0
 59 53  1  0  0  0  0
 60 20  1  0  0  0  0
 61 22  1  0  0  0  0
 50 62  1  6  0  0  0
M  END


  Mrv1652310061800492D          

 62 61  0  0  1  0            999 V2000
   12.6999   -6.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1577  -20.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4759   -7.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6576  -20.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6576   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0183   -7.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9758  -19.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3394   -7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   -7.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4757  -18.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5211   -8.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3367   -7.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7940  -17.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2028   -8.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8367   -8.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2939  -17.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3846   -8.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6550   -8.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6121  -16.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1551   -8.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1121  -15.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9734   -8.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4734   -9.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2917   -9.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7918   -9.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6101   -9.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1102  -10.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2938  -15.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9285  -10.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4285  -11.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7937  -15.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0663   -9.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2468  -10.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9754  -15.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -9.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7469  -11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4753  -14.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9298  -10.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5652  -11.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6570  -14.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1115  -10.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0652  -12.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1570  -14.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7933  -11.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8835  -12.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3387  -14.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8385  -12.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7020  -13.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5203  -13.1027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.9750  -11.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3836  -12.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8386  -13.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4749  -10.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0654  -13.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1568  -12.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6568  -12.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2019  -12.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0203  -13.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4304  -16.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.4303  -15.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.0202  -12.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 22  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 18  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 53 47  1  0  0  0  0
 54 51  2  0  0  0  0
 55 52  2  0  0  0  0
 56 53  2  0  0  0  0
 57 48  1  0  0  0  0
 57 51  1  0  0  0  0
 58 49  1  0  0  0  0
 58 52  1  0  0  0  0
 50 59  1  6  0  0  0
 59 53  1  0  0  0  0
 60 20  1  0  0  0  0
 61 22  1  0  0  0  0
 50 62  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033329

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H100O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h20,22,50H,4-19,21,23-49H2,1-3H3/b22-20-/t50-/m1/s1

> <INCHI_KEY>
BUWKZKZKQQRMFN-QNQJCTKXSA-N

> <FORMULA>
C53H100O6

> <MOLECULAR_WEIGHT>
833.3575

> <EXACT_MASS>
832.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
111.45155016780896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(dodecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl docosanoate

> <ALOGPS_LOGP>
10.69

> <JCHEM_LOGP>
19.451363357666665

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
251.60890000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(dodecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-18         0                                  
HETATM    1  C   UNK     0      23.707 -12.112   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      67.494 -38.765   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      68.088 -13.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.640 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      66.561 -37.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      66.561 -13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.167 -13.141   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      67.155 -36.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      65.967 -14.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.101 -14.366   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      66.221 -34.894   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      64.439 -14.954   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.628 -14.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      66.815 -33.473   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      63.845 -16.374   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.562 -15.395   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      65.882 -32.248   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      62.318 -16.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.089 -15.199   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      66.476 -30.828   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.023 -16.423   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      65.543 -29.603   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.550 -16.227   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.484 -17.452   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.011 -17.256   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.945 -18.481   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.472 -18.285   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.406 -19.510   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.015 -29.799   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.933 -19.314   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.867 -20.539   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      63.082 -28.574   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      61.724 -17.991   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      43.394 -20.343   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      61.554 -28.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      60.196 -18.187   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.328 -21.568   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      60.621 -27.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      59.602 -19.608   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.855 -21.372   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      59.093 -27.741   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      58.075 -19.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      46.788 -22.597   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      58.160 -26.516   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      57.481 -21.225   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.316 -22.401   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      56.632 -26.712   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      53.832 -23.038   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      51.710 -24.654   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      53.238 -24.458   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      55.953 -21.421   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      49.249 -23.626   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      55.699 -25.487   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      55.020 -20.196   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      48.655 -25.046   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      56.293 -24.066   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      55.359 -22.842   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      50.777 -23.430   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      54.171 -25.683   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0      68.003 -30.632   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      66.137 -28.182   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      52.304 -23.234   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   33                                                       
CONECT   19   16   21                                                       
CONECT   20   17   22   60                                                  
CONECT   21   19   23                                                       
CONECT   22   20   29   61                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   30                                                       
CONECT   29   22   32                                                       
CONECT   30   28   31                                                       
CONECT   31   30   34                                                       
CONECT   32   29   35                                                       
CONECT   33   18   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   51                                                       
CONECT   46   43   52                                                       
CONECT   47   44   53                                                       
CONECT   48   50   57                                                       
CONECT   49   50   58                                                       
CONECT   50   48   49   59   62                                             
CONECT   51   45   54   57                                                  
CONECT   52   46   55   58                                                  
CONECT   53   47   56   59                                                  
CONECT   54   51                                                            
CONECT   55   52                                                            
CONECT   56   53                                                            
CONECT   57   48   51                                                       
CONECT   58   49   52                                                       
CONECT   59   50   53                                                       
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   50                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

Synonyms

Not Available

Molecular Formula

C₅₃H₁₀₀O₆

Average Mass

833.3575

Monoisotopic Mass

832.751990932

IUPAC Name

(2R)-3-(dodecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl docosanoate

Traditional Name

(2R)-3-(dodecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl docosanoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C53H100O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h20,22,50H,4-19,21,23-49H2,1-3H3/b22-20-/t50-/m1/s1

InChI Key

BUWKZKZKQQRMFN-QNQJCTKXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Triacylglycerols (LMGL03013365 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.69	ALOGPS
logP	19.45	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	251.61 m³·mol⁻¹	ChemAxon
Polarizability	111.45 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

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

56937155

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ejsing CS, Sampaio JL, Surendranath V, Duchoslav E, Ekroos K, Klemm RW, Simons K, Shevchenko A: Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry. Proc Natl Acad Sci U S A. 2009 Feb 17;106(7):2136-41. doi: 10.1073/pnas.0811700106. Epub 2009 Jan 27. [PubMed:19174513 ]

Showing metabocard for TG(12:0/16:1(9Z)/22:0) (MMDBc0033329)

MOL for #<Metabolite:0x00007f46c52c0e58>

3D MOL for #<Metabolite:0x00007f46c52c0e58>

3D SDF for #<Metabolite:0x00007f46c52c0e58>

3D-SDF for #<Metabolite:0x00007f46c52c0e58>

PDB for #<Metabolite:0x00007f46c52c0e58>

3D PDB for #<Metabolite:0x00007f46c52c0e58>

SMILES for #<Metabolite:0x00007f46c52c0e58>

INCHI for #<Metabolite:0x00007f46c52c0e58>

Structure for #<Metabolite:0x00007f46c52c0e58>

3D Structure for #<Metabolite:0x00007f46c52c0e58>