Showing metabocard for TG(16:1(9Z)/18:1(9Z)/22:0) (MMDBc0033368)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:45:43 UTC
Update Date2024-04-30 20:06:09 UTC
Metabolite IDMMDBc0033368
Metabolite Identification
Common NameTG(16:1(9Z)/18:1(9Z)/22:0)
DescriptionTG(22:0/18:1(9Z)/16:1(9Z)) 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(22:0/18:1(9Z)/16:1(9Z)), in particular, consists of one chain of behenic acid at the C-1 position, one chain of oleic acid at the C-2 position and one chain of palmitoleic acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org)
TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f921f3eee38>

TG(22:0/18:1(9Z)/16:1(9Z))
  Mrv1652304052016122D          

 66 65  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2880   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0039   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4659   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7230   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
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 65 66  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f921f3eee38>

HMDB0046509
     RDKit          3D
TG(22:0/18:1(9Z)/16:1(9Z))
175174  0  0  0  0  0  0  0  0999 V2000
   -4.2624   -0.5373   -2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.4097   -3.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -1.9798   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -2.8367   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -3.3917   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -4.2134    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -4.7980    1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -4.6018    2.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -3.6905    3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -2.6456    4.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -1.8020    3.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -0.8144    4.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.0233    4.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    0.8548    5.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    2.0224    5.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    3.2091    4.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7903    5.6022    4.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    5.7826    3.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1485    6.1744    2.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    5.3445    3.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4177    7.3211    3.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    5.4594    3.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507    3.9541    3.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1468    3.4506    3.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106    1.9430    3.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    1.2752    4.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186   -0.2048    4.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -0.7732    2.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560   -0.5190    2.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5296    1.7980   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0709    0.6826   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.6643    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -0.9595    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865   -2.2975    1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -3.4383    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -4.7714    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -4.8261    2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    4.9545    2.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    5.4055    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    6.6886    1.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    4.7512    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    5.1991   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    4.6617   -2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    5.0592   -3.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    4.4461   -4.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    2.9555   -4.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    2.2310   -5.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    2.1308   -4.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.9480   -4.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -0.3590   -4.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -1.1283   -5.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -2.4619   -6.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -3.3717   -5.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -4.7174   -5.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -5.5360   -4.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -6.8938   -4.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -7.7124   -5.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002   -0.6214   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    0.5286   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -0.7021   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -2.2873   -3.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -0.7922   -3.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -2.5480   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.1031   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -2.3969   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -3.7337   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f921f3eee38>

TG(22:0/18:1(9Z)/16:1(9Z))
  Mrv1652304052016122D          

 66 65  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0033368

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h21,24,26,31,56H,4-20,22-23,25,27-30,32-55H2,1-3H3/b24-21-,31-26-/t56-/m1/s1

> <INCHI_KEY>
LLZPZRGVBKFBKR-GIEBDLEXSA-N

> <FORMULA>
C59H110O6

> <MOLECULAR_WEIGHT>
915.5011

> <EXACT_MASS>
914.830241252

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
123.40729497030709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
21.756853691000003

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
280.3315

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f921f3eee38>

HMDB0046509
     RDKit          3D
TG(22:0/18:1(9Z)/16:1(9Z))
175174  0  0  0  0  0  0  0  0999 V2000
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    5.1775   -0.9302    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496   -2.4311    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -2.3485    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -3.3735    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -3.4261   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -5.5931    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -4.8784    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -4.1618    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9437   -4.4955    3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136   -5.8559    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    5.0498    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    3.6466    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    6.3012   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    4.9057   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    3.5626   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    5.1136   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    4.8649   -4.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    6.1788   -3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    4.9123   -5.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    4.5912   -3.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    2.8403   -4.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    2.4791   -3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    2.8702   -6.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    1.2947   -5.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    3.0231   -4.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    1.0073   -4.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -0.2641   -5.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.9616   -3.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.4667   -6.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.3051   -5.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -2.2840   -6.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -2.9530   -7.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -2.9217   -4.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -3.6508   -4.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -4.5794   -5.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -5.2855   -6.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -4.9941   -3.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -5.6793   -3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -6.8853   -4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -7.4388   -3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -7.4985   -6.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -8.8004   -5.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -7.5053   -5.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END
Download

PDB for #<Metabolite:0x00007f921f3eee38>

HEADER    PROTEIN                                 05-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(22:0/18:1(9Z)/16:1(9Z))                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-20         0                                  
HETATM    1  C   UNK     0      45.068 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.274 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.480 -12.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.068 -10.024   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      41.874 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.684 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.735  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.735  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.735 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.402  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.069 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.736  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.403 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.070  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.737 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.404  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.071 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.738  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.405 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.072  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.739 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.406  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.073 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.740  -9.255   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.407 -10.026   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.074  -9.255   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.741 -10.026   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.540 -15.974   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      40.540 -17.414   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      39.207 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.874 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.541 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.208 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.875 -15.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.542 -15.974   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.209 -15.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.876 -15.974   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.336 -15.974   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.003 -15.203   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.670 -15.974   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.337 -15.203   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.004 -15.974   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.671 -15.203   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.338 -15.974   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.005 -15.203   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.672 -15.974   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.148 -12.362   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      24.815 -13.133   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      23.482 -12.362   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.149 -13.133   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.816 -12.362   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.483 -13.133   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.150 -12.362   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   50                                                       
CONECT    6    2   31                                                       
CONECT    7    2                                                            
CONECT    8    4    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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31    6   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50    5   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END
Download

3D PDB for #<Metabolite:0x00007f921f3eee38>

COMPND    HMDB0046509
HETATM    1  C1  UNL     1      -4.262  -0.537  -2.453  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.283  -1.410  -3.187  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.193  -1.980  -2.297  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.758  -2.837  -1.202  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.650  -3.392  -0.308  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.288  -4.213   0.804  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.277  -4.798   1.678  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.115  -4.602   2.970  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.001  -3.691   3.716  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.267  -2.646   4.480  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.272  -1.802   3.733  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.360  -0.814   4.666  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.497  -0.023   4.054  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.113   0.855   5.083  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.423   2.022   5.624  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.396   3.209   4.708  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.928   3.104   3.593  1.00  0.00           O  
HETATM   18  O2  UNL     1       0.834   4.414   5.044  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.790   5.602   4.407  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.231   5.783   3.013  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.148   6.174   3.000  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.241   5.344   3.161  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.477   6.052   3.186  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.418   7.321   3.036  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.780   5.459   3.371  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.751   3.954   3.296  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.147   3.451   3.590  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.211   1.943   3.514  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.262   1.275   4.433  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.319  -0.205   4.272  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.094  -0.773   2.940  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.856  -0.519   2.219  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.515   0.845   1.709  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.220   0.700   0.889  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.784   2.000   0.275  1.00  0.00           C  
HETATM   36  C32 UNL     1      -0.530   1.798  -0.552  1.00  0.00           C  
HETATM   37  C33 UNL     1       0.646   1.289   0.247  1.00  0.00           C  
HETATM   38  C34 UNL     1       1.796   1.136  -0.722  1.00  0.00           C  
HETATM   39  C35 UNL     1       3.071   0.683  -0.148  1.00  0.00           C  
HETATM   40  C36 UNL     1       3.088  -0.664   0.514  1.00  0.00           C  
HETATM   41  C37 UNL     1       4.471  -0.960   1.065  1.00  0.00           C  
HETATM   42  C38 UNL     1       4.587  -2.298   1.730  1.00  0.00           C  
HETATM   43  C39 UNL     1       4.305  -3.438   0.766  1.00  0.00           C  
HETATM   44  C40 UNL     1       4.462  -4.771   1.511  1.00  0.00           C  
HETATM   45  C41 UNL     1       5.894  -4.826   2.023  1.00  0.00           C  
HETATM   46  O5  UNL     1       0.870   4.955   2.104  1.00  0.00           O  
HETATM   47  C42 UNL     1       1.854   5.406   1.276  1.00  0.00           C  
HETATM   48  O6  UNL     1       2.129   6.689   1.362  1.00  0.00           O  
HETATM   49  C43 UNL     1       2.712   4.751   0.285  1.00  0.00           C  
HETATM   50  C44 UNL     1       2.521   5.199  -1.136  1.00  0.00           C  
HETATM   51  C45 UNL     1       3.643   4.662  -2.022  1.00  0.00           C  
HETATM   52  C46 UNL     1       3.539   5.059  -3.436  1.00  0.00           C  
HETATM   53  C47 UNL     1       2.446   4.446  -4.262  1.00  0.00           C  
HETATM   54  C48 UNL     1       2.716   2.956  -4.435  1.00  0.00           C  
HETATM   55  C49 UNL     1       1.747   2.231  -5.302  1.00  0.00           C  
HETATM   56  C50 UNL     1       0.366   2.131  -4.861  1.00  0.00           C  
HETATM   57  C51 UNL     1      -0.247   0.948  -4.658  1.00  0.00           C  
HETATM   58  C52 UNL     1       0.389  -0.359  -4.851  1.00  0.00           C  
HETATM   59  C53 UNL     1      -0.331  -1.128  -5.946  1.00  0.00           C  
HETATM   60  C54 UNL     1       0.308  -2.462  -6.214  1.00  0.00           C  
HETATM   61  C55 UNL     1       0.313  -3.372  -5.035  1.00  0.00           C  
HETATM   62  C56 UNL     1       0.988  -4.717  -5.340  1.00  0.00           C  
HETATM   63  C57 UNL     1       0.933  -5.536  -4.059  1.00  0.00           C  
HETATM   64  C58 UNL     1       1.560  -6.894  -4.218  1.00  0.00           C  
HETATM   65  C59 UNL     1       0.865  -7.712  -5.287  1.00  0.00           C  
HETATM   66  H1  UNL     1      -5.300  -0.621  -2.847  1.00  0.00           H  
HETATM   67  H2  UNL     1      -3.898   0.529  -2.553  1.00  0.00           H  
HETATM   68  H3  UNL     1      -4.297  -0.702  -1.360  1.00  0.00           H  
HETATM   69  H4  UNL     1      -3.816  -2.287  -3.641  1.00  0.00           H  
HETATM   70  H5  UNL     1      -2.843  -0.792  -3.988  1.00  0.00           H  
HETATM   71  H6  UNL     1      -1.457  -2.548  -2.896  1.00  0.00           H  
HETATM   72  H7  UNL     1      -1.664  -1.103  -1.858  1.00  0.00           H  
HETATM   73  H8  UNL     1      -3.559  -2.397  -0.628  1.00  0.00           H  
HETATM   74  H9  UNL     1      -3.231  -3.734  -1.726  1.00  0.00           H  
HETATM   75  H10 UNL     1      -0.984  -3.961  -0.954  1.00  0.00           H  
HETATM   76  H11 UNL     1      -1.104  -2.515   0.090  1.00  0.00           H  
HETATM   77  H12 UNL     1      -3.027  -3.552   1.266  1.00  0.00           H  
HETATM   78  H13 UNL     1      -2.905  -4.999   0.277  1.00  0.00           H  
HETATM   79  H14 UNL     1      -0.542  -5.500   1.224  1.00  0.00           H  
HETATM   80  H15 UNL     1      -0.321  -5.112   3.493  1.00  0.00           H  
HETATM   81  H16 UNL     1      -2.513  -4.355   4.486  1.00  0.00           H  
HETATM   82  H17 UNL     1      -2.800  -3.218   3.156  1.00  0.00           H  
HETATM   83  H18 UNL     1      -0.792  -3.160   5.358  1.00  0.00           H  
HETATM   84  H19 UNL     1      -2.050  -1.989   4.954  1.00  0.00           H  
HETATM   85  H20 UNL     1       0.571  -2.530   3.474  1.00  0.00           H  
HETATM   86  H21 UNL     1      -0.614  -1.435   2.779  1.00  0.00           H  
HETATM   87  H22 UNL     1      -0.373  -0.153   5.170  1.00  0.00           H  
HETATM   88  H23 UNL     1       0.829  -1.421   5.498  1.00  0.00           H  
HETATM   89  H24 UNL     1       2.289  -0.780   3.769  1.00  0.00           H  
HETATM   90  H25 UNL     1       1.243   0.500   3.137  1.00  0.00           H  
HETATM   91  H26 UNL     1       3.097   1.211   4.625  1.00  0.00           H  
HETATM   92  H27 UNL     1       2.483   0.168   5.920  1.00  0.00           H  
HETATM   93  H28 UNL     1       2.016   2.390   6.516  1.00  0.00           H  
HETATM   94  H29 UNL     1       0.414   1.828   6.047  1.00  0.00           H  
HETATM   95  H30 UNL     1       0.230   6.337   5.086  1.00  0.00           H  
HETATM   96  H31 UNL     1       1.844   6.056   4.455  1.00  0.00           H  
HETATM   97  H32 UNL     1       0.760   6.850   2.773  1.00  0.00           H  
HETATM   98  H33 UNL     1      -1.366   6.894   2.101  1.00  0.00           H  
HETATM   99  H34 UNL     1      -1.265   6.962   3.847  1.00  0.00           H  
HETATM  100  H35 UNL     1      -5.547   5.838   2.653  1.00  0.00           H  
HETATM  101  H36 UNL     1      -5.176   5.717   4.380  1.00  0.00           H  
HETATM  102  H37 UNL     1      -3.998   3.529   3.986  1.00  0.00           H  
HETATM  103  H38 UNL     1      -4.425   3.712   2.265  1.00  0.00           H  
HETATM  104  H39 UNL     1      -6.371   3.730   4.635  1.00  0.00           H  
HETATM  105  H40 UNL     1      -6.900   3.935   2.946  1.00  0.00           H  
HETATM  106  H41 UNL     1      -7.248   1.589   3.809  1.00  0.00           H  
HETATM  107  H42 UNL     1      -6.083   1.605   2.486  1.00  0.00           H  
HETATM  108  H43 UNL     1      -5.571   1.519   5.527  1.00  0.00           H  
HETATM  109  H44 UNL     1      -4.242   1.621   4.299  1.00  0.00           H  
HETATM  110  H45 UNL     1      -4.608  -0.691   5.018  1.00  0.00           H  
HETATM  111  H46 UNL     1      -6.335  -0.559   4.692  1.00  0.00           H  
HETATM  112  H47 UNL     1      -6.007  -0.492   2.290  1.00  0.00           H  
HETATM  113  H48 UNL     1      -5.280  -1.904   3.056  1.00  0.00           H  
HETATM  114  H49 UNL     1      -2.942  -0.912   2.826  1.00  0.00           H  
HETATM  115  H50 UNL     1      -3.822  -1.254   1.348  1.00  0.00           H  
HETATM  116  H51 UNL     1      -3.286   1.616   2.419  1.00  0.00           H  
HETATM  117  H52 UNL     1      -4.319   1.124   0.966  1.00  0.00           H  
HETATM  118  H53 UNL     1      -1.493   0.278   1.572  1.00  0.00           H  
HETATM  119  H54 UNL     1      -2.459  -0.001   0.093  1.00  0.00           H  
HETATM  120  H55 UNL     1      -1.529   2.742   1.059  1.00  0.00           H  
HETATM  121  H56 UNL     1      -2.618   2.374  -0.355  1.00  0.00           H  
HETATM  122  H57 UNL     1      -0.288   2.746  -1.101  1.00  0.00           H  
HETATM  123  H58 UNL     1      -0.798   1.078  -1.366  1.00  0.00           H  
HETATM  124  H59 UNL     1       0.364   0.316   0.678  1.00  0.00           H  
HETATM  125  H60 UNL     1       0.929   2.059   0.985  1.00  0.00           H  
HETATM  126  H61 UNL     1       1.420   0.451  -1.528  1.00  0.00           H  
HETATM  127  H62 UNL     1       1.928   2.116  -1.222  1.00  0.00           H  
HETATM  128  H63 UNL     1       3.546   1.427   0.537  1.00  0.00           H  
HETATM  129  H64 UNL     1       3.811   0.609  -1.001  1.00  0.00           H  
HETATM  130  H65 UNL     1       2.801  -1.482  -0.165  1.00  0.00           H  
HETATM  131  H66 UNL     1       2.368  -0.683   1.358  1.00  0.00           H  
HETATM  132  H67 UNL     1       4.772  -0.193   1.824  1.00  0.00           H  
HETATM  133  H68 UNL     1       5.177  -0.930   0.193  1.00  0.00           H  
HETATM  134  H69 UNL     1       5.550  -2.431   2.243  1.00  0.00           H  
HETATM  135  H70 UNL     1       3.776  -2.348   2.493  1.00  0.00           H  
HETATM  136  H71 UNL     1       3.312  -3.373   0.330  1.00  0.00           H  
HETATM  137  H72 UNL     1       5.079  -3.426  -0.039  1.00  0.00           H  
HETATM  138  H73 UNL     1       4.357  -5.593   0.763  1.00  0.00           H  
HETATM  139  H74 UNL     1       3.730  -4.878   2.324  1.00  0.00           H  
HETATM  140  H75 UNL     1       6.525  -4.162   1.393  1.00  0.00           H  
HETATM  141  H76 UNL     1       5.944  -4.495   3.086  1.00  0.00           H  
HETATM  142  H77 UNL     1       6.314  -5.856   1.938  1.00  0.00           H  
HETATM  143  H78 UNL     1       3.777   5.050   0.543  1.00  0.00           H  
HETATM  144  H79 UNL     1       2.730   3.647   0.387  1.00  0.00           H  
HETATM  145  H80 UNL     1       2.592   6.301  -1.225  1.00  0.00           H  
HETATM  146  H81 UNL     1       1.534   4.906  -1.553  1.00  0.00           H  
HETATM  147  H82 UNL     1       3.745   3.563  -1.939  1.00  0.00           H  
HETATM  148  H83 UNL     1       4.594   5.114  -1.614  1.00  0.00           H  
HETATM  149  H84 UNL     1       4.491   4.865  -4.009  1.00  0.00           H  
HETATM  150  H85 UNL     1       3.411   6.179  -3.562  1.00  0.00           H  
HETATM  151  H86 UNL     1       2.492   4.912  -5.265  1.00  0.00           H  
HETATM  152  H87 UNL     1       1.434   4.591  -3.871  1.00  0.00           H  
HETATM  153  H88 UNL     1       3.726   2.840  -4.927  1.00  0.00           H  
HETATM  154  H89 UNL     1       2.735   2.479  -3.439  1.00  0.00           H  
HETATM  155  H90 UNL     1       1.758   2.870  -6.287  1.00  0.00           H  
HETATM  156  H91 UNL     1       2.211   1.295  -5.683  1.00  0.00           H  
HETATM  157  H92 UNL     1      -0.215   3.023  -4.680  1.00  0.00           H  
HETATM  158  H93 UNL     1      -1.299   1.007  -4.321  1.00  0.00           H  
HETATM  159  H94 UNL     1       1.424  -0.264  -5.163  1.00  0.00           H  
HETATM  160  H95 UNL     1       0.395  -0.962  -3.898  1.00  0.00           H  
HETATM  161  H96 UNL     1      -0.281  -0.467  -6.849  1.00  0.00           H  
HETATM  162  H97 UNL     1      -1.388  -1.305  -5.758  1.00  0.00           H  
HETATM  163  H98 UNL     1       1.349  -2.284  -6.545  1.00  0.00           H  
HETATM  164  H99 UNL     1      -0.304  -2.953  -7.009  1.00  0.00           H  
HETATM  165  HA0 UNL     1       0.830  -2.922  -4.182  1.00  0.00           H  
HETATM  166  HA1 UNL     1      -0.751  -3.651  -4.839  1.00  0.00           H  
HETATM  167  HA2 UNL     1       2.008  -4.579  -5.699  1.00  0.00           H  
HETATM  168  HA3 UNL     1       0.423  -5.285  -6.105  1.00  0.00           H  
HETATM  169  HA4 UNL     1       1.512  -4.994  -3.290  1.00  0.00           H  
HETATM  170  HA5 UNL     1      -0.120  -5.679  -3.730  1.00  0.00           H  
HETATM  171  HA6 UNL     1       2.642  -6.885  -4.368  1.00  0.00           H  
HETATM  172  HA7 UNL     1       1.380  -7.439  -3.249  1.00  0.00           H  
HETATM  173  HA8 UNL     1       1.411  -7.498  -6.239  1.00  0.00           H  
HETATM  174  HA9 UNL     1       0.971  -8.800  -5.099  1.00  0.00           H  
HETATM  175  HB0 UNL     1      -0.209  -7.505  -5.367  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7   77   78
CONECT    7    8    8   79
CONECT    8    9   80
CONECT    9   10   81   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93   94
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   95   96
CONECT   20   21   46   97
CONECT   21   22   98   99
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26  100  101
CONECT   26   27  102  103
CONECT   27   28  104  105
CONECT   28   29  106  107
CONECT   29   30  108  109
CONECT   30   31  110  111
CONECT   31   32  112  113
CONECT   32   33  114  115
CONECT   33   34  116  117
CONECT   34   35  118  119
CONECT   35   36  120  121
CONECT   36   37  122  123
CONECT   37   38  124  125
CONECT   38   39  126  127
CONECT   39   40  128  129
CONECT   40   41  130  131
CONECT   41   42  132  133
CONECT   42   43  134  135
CONECT   43   44  136  137
CONECT   44   45  138  139
CONECT   45  140  141  142
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50  143  144
CONECT   50   51  145  146
CONECT   51   52  147  148
CONECT   52   53  149  150
CONECT   53   54  151  152
CONECT   54   55  153  154
CONECT   55   56  155  156
CONECT   56   57   57  157
CONECT   57   58  158
CONECT   58   59  159  160
CONECT   59   60  161  162
CONECT   60   61  163  164
CONECT   61   62  165  166
CONECT   62   63  167  168
CONECT   63   64  169  170
CONECT   64   65  171  172
CONECT   65  173  174  175
END
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SMILES for #<Metabolite:0x00007f921f3eee38>

[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
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INCHI for #<Metabolite:0x00007f921f3eee38>

InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h21,24,26,31,56H,4-20,22-23,25,27-30,32-55H2,1-3H3/b24-21-,31-26-/t56-/m1/s1
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Synonyms
ValueSource
Tracylglycerol(56:2)HMDB
TAG(56:2)HMDB
TAG(22:0/18:1/16:1)HMDB
Tracylglycerol(22:0/18:1/16:1)HMDB
TriglycerideHMDB
TG(22:0/18:1/16:1)HMDB
1-Behenoyl-2-oleoyl-3-palmitoleoyl-glycerolHMDB
TG(56:2)HMDB
1-Docosanoyl-2-(9Z-octadecenoyl)-3-(9Z-hexadecenoyl)-glycerolHMDB
TriacylglycerolHMDB
TG(22:0/18:1(9Z)/16:1(9Z))Lipid Annotator
Molecular FormulaC59H110O6
Average Mass915.5011
Monoisotopic Mass914.830241252
IUPAC Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl docosanoate
Traditional Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h21,24,26,31,56H,4-20,22-23,25,27-30,32-55H2,1-3H3/b24-21-,31-26-/t56-/m1/s1
InChI KeyLLZPZRGVBKFBKR-GIEBDLEXSA-N