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Showing metabocard for Glycerol triheptadecanoate (HMDB0031106)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:59 UTC
Update Date2022-03-07 02:52:49 UTC
HMDB IDHMDB0031106
Secondary Accession Numbers
  • HMDB31106
Metabolite Identification
Common NameGlycerol triheptadecanoate
DescriptionGlycerol triheptadecanoate 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. Based on a literature review a small amount of articles have been published on Glycerol triheptadecanoate.
Structure
Data?1563862082
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031106 (Glycerol triheptadecanoate)


  Mrv0541 05061305432D          

 60 59  0  0  0  0            999 V2000
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0604    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448   -3.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8013   -1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
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 11  8  1  0  0  0  0
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 60 51  1  0  0  0  0
 60 54  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031106 (Glycerol triheptadecanoate)

HMDB0031106
     RDKit          3D
Glycerol triheptadecanoate
164163  0  0  0  0  0  0  0  0999 V2000
   -0.2641    1.4291   -3.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    1.1532   -2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -0.1459   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102   -1.3745   -2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -1.6862   -3.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -1.9322   -2.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -2.3208   -4.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.3115   -5.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -0.1616   -4.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    0.9451   -5.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    2.0616   -4.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    1.5952   -4.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.7735   -3.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309    2.4940   -3.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7888    1.4170   -2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    1.7578   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2210    0.7323    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    0.7638    0.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -0.2878    0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206   -1.1553    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088   -2.2345    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -1.9960    2.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -1.3812    2.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -0.1003    2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    0.7156    2.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8426    1.8117    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6352    4.3350    2.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    4.8884    2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4639   -3.0870    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6089   -5.3069   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -6.0780   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6160   -5.3506   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9858   -4.5034    4.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817   -3.4408    3.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467   -2.3717    4.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2858   -2.9011    6.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615   -3.5219    6.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    1.2782   -4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.9632   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    2.5461   -3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    2.0144   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    1.1252   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.2258   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -0.1331   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -2.2403   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -1.3883   -2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.0285   -4.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -2.6958   -3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.0469   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -2.7435   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -3.2886   -4.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -2.5493   -3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -1.7520   -5.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -0.9615   -5.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -0.6235   -4.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    0.1378   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.5974   -6.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    1.3879   -5.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.5463   -3.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    2.8491   -5.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061    0.7524   -3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.3244   -5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004    3.2192   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    3.5616   -4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0169    3.4510   -2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5090    0.4109   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    1.3315   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    2.7805   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.7171   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -1.6381    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -0.5814    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -2.9598    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -3.0521    3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.5693    3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    0.2000    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -0.2639    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031106 (Glycerol triheptadecanoate)


  Mrv0541 05061305432D          

 60 59  0  0  0  0            999 V2000
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   14.0604    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2303   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6579    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
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 11  8  1  0  0  0  0
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 60 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031106

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3

> <INCHI_KEY>
FBFWDBGUSMGXPI-UHFFFAOYSA-N

> <FORMULA>
C54H104O6

> <MOLECULAR_WEIGHT>
849.4

> <EXACT_MASS>
848.78329106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
116.82392132950261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate

> <ALOGPS_LOGP>
10.64

> <JCHEM_LOGP>
20.25785367933333

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
255.09330000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031106 (Glycerol triheptadecanoate)

HMDB0031106
     RDKit          3D
Glycerol triheptadecanoate
164163  0  0  0  0  0  0  0  0999 V2000
   -0.2641    1.4291   -3.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    1.1532   -2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -0.1459   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102   -1.3745   -2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -1.6862   -3.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -1.9322   -2.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -2.3208   -4.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.3115   -5.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -0.1616   -4.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    0.9451   -5.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    2.0616   -4.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    1.5952   -4.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.7735   -3.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309    2.4940   -3.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7888    1.4170   -2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    1.7578   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2210    0.7323    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    0.7638    0.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -0.2878    0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206   -1.1553    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088   -2.2345    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -1.9960    2.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -1.3812    2.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -0.1003    2.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    0.7156    2.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    0.3488    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.8117    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    2.4067    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    2.2507    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    2.8475    2.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    4.3350    2.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    4.8884    2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    6.3506    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    7.1214    2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458    7.0367    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860    5.9526    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1767    4.6205    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834    4.4026   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922    4.9990   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    4.6485   -2.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    3.1559   -2.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -3.0870    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -4.3728    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6559   -4.8009    1.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -5.3069   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -6.0780   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -5.2858   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -6.1970   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -5.3506   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -6.1053   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -5.1225   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -5.7155   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -6.2069    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -5.1194    1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -5.6346    3.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858   -4.5034    4.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817   -3.4408    3.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467   -2.3717    4.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2858   -2.9011    6.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615   -3.5219    6.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    1.2782   -4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.9632   -3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    2.5461   -3.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    2.0144   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    1.1252   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.2258   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -0.1331   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -2.2403   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -1.3883   -2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.0285   -4.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -2.6958   -3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.0469   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -2.7435   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -3.2886   -4.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -2.5493   -3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -1.7520   -5.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -0.9615   -5.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -0.6235   -4.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    0.1378   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.5974   -6.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    1.3879   -5.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.5463   -3.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    2.8491   -5.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061    0.7524   -3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.3244   -5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004    3.2192   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    3.5616   -4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0169    3.4510   -2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.3375   -4.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090    0.4109   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    1.3315   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    2.7805   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.7171   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -1.6381    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -0.5814    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27102  1  0
 28103  1  0
 28104  1  0
 29105  1  0
 29106  1  0
 30107  1  0
 30108  1  0
 31109  1  0
 31110  1  0
 32111  1  0
 32112  1  0
 33113  1  0
 33114  1  0
 34115  1  0
 34116  1  0
 35117  1  0
 35118  1  0
 36119  1  0
 36120  1  0
 37121  1  0
 37122  1  0
 38123  1  0
 38124  1  0
 39125  1  0
 39126  1  0
 40127  1  0
 40128  1  0
 41129  1  0
 41130  1  0
 41131  1  0
 45132  1  0
 45133  1  0
 46134  1  0
 46135  1  0
 47136  1  0
 47137  1  0
 48138  1  0
 48139  1  0
 49140  1  0
 49141  1  0
 50142  1  0
 50143  1  0
 51144  1  0
 51145  1  0
 52146  1  0
 52147  1  0
 53148  1  0
 53149  1  0
 54150  1  0
 54151  1  0
 55152  1  0
 55153  1  0
 56154  1  0
 56155  1  0
 57156  1  0
 57157  1  0
 58158  1  0
 58159  1  0
 59160  1  0
 59161  1  0
 60162  1  0
 60163  1  0
 60164  1  0
M  END
Download

PDB for HMDB0031106 (Glycerol triheptadecanoate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -24.434  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.246  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.097  -7.453   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -23.100  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.913  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.763  -6.683   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.766  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.579  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.763  -5.143   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.433  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.245  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.429  -4.373   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -19.099  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.911  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.429  -2.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.765  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.578  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.096  -2.063   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.432  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.244  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.096  -0.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.098  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.910  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.762   0.247   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.764  14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.577  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.762   1.787   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.431  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.243  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.428   2.557   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.097  14.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.909  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.428   4.097   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.763  13.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.576  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.095   4.867   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.429  14.107   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.242  14.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.095   6.407   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.096  13.337   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.908  13.337   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.761   7.177   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.762  14.107   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.575  14.107   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.761   8.717   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.428  13.337   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.241  13.337   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.427   9.487   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.427  14.107   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.240  14.107   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.906  13.337   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.095  14.107   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.907  14.107   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.427  11.027   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.095  15.647   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.907  15.647   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.761  11.797   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.761  13.337   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.574  13.337   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.906  11.797   0.000  0.00  0.00           O+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   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   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   48                                                       
CONECT   46   43   52                                                       
CONECT   47   44   53                                                       
CONECT   48   45   54                                                       
CONECT   49   51   58                                                       
CONECT   50   51   59                                                       
CONECT   51   49   50   60                                                  
CONECT   52   46   55   58                                                  
CONECT   53   47   56   59                                                  
CONECT   54   48   57   60                                                  
CONECT   55   52                                                            
CONECT   56   53                                                            
CONECT   57   54                                                            
CONECT   58   49   52                                                       
CONECT   59   50   53                                                       
CONECT   60   51   54                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END
Download

3D PDB for HMDB0031106 (Glycerol triheptadecanoate)

COMPND    HMDB0031106
HETATM    1  C1  UNL     1      -0.264   1.429  -3.376  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.126   1.153  -2.202  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.921  -0.146  -1.504  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.110  -1.375  -2.293  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.187  -1.686  -3.405  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.229  -1.932  -2.897  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.142  -2.321  -4.007  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.396  -1.311  -5.062  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.171  -0.162  -4.450  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.412   0.945  -5.419  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.181   2.062  -4.773  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.559   1.595  -4.300  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.257   2.774  -3.659  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.631   2.494  -3.196  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.789   1.417  -2.174  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.004   1.758  -0.942  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.221   0.732   0.100  1.00  0.00           C  
HETATM   18  O1  UNL     1       8.313   0.764   0.768  1.00  0.00           O  
HETATM   19  O2  UNL     1       6.321  -0.288   0.428  1.00  0.00           O  
HETATM   20  C18 UNL     1       6.721  -1.155   1.459  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.809  -2.234   1.860  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.750  -1.996   2.853  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.572  -1.381   2.603  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.251  -0.100   2.272  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.199   0.716   2.157  1.00  0.00           O  
HETATM   26  C22 UNL     1       1.828   0.349   2.055  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.843   1.812   1.741  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.454   2.407   1.580  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.339   2.251   2.850  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.705   2.847   2.759  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.635   4.335   2.463  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.089   4.888   2.434  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.042   6.351   2.133  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.258   7.121   2.150  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.446   7.037   1.344  1.00  0.00           C  
HETATM   36  C32 UNL     1      -6.386   5.953   1.217  1.00  0.00           C  
HETATM   37  C33 UNL     1      -6.177   4.621   0.689  1.00  0.00           C  
HETATM   38  C34 UNL     1      -5.783   4.403  -0.718  1.00  0.00           C  
HETATM   39  C35 UNL     1      -4.492   4.999  -1.167  1.00  0.00           C  
HETATM   40  C36 UNL     1      -4.283   4.648  -2.677  1.00  0.00           C  
HETATM   41  C37 UNL     1      -4.254   3.156  -2.810  1.00  0.00           C  
HETATM   42  O5  UNL     1       5.464  -3.087   0.767  1.00  0.00           O  
HETATM   43  C38 UNL     1       5.899  -4.373   0.637  1.00  0.00           C  
HETATM   44  O6  UNL     1       6.656  -4.801   1.589  1.00  0.00           O  
HETATM   45  C39 UNL     1       5.609  -5.307  -0.446  1.00  0.00           C  
HETATM   46  C40 UNL     1       4.348  -6.078  -0.335  1.00  0.00           C  
HETATM   47  C41 UNL     1       3.084  -5.286  -0.399  1.00  0.00           C  
HETATM   48  C42 UNL     1       1.856  -6.197  -0.253  1.00  0.00           C  
HETATM   49  C43 UNL     1       0.616  -5.351  -0.445  1.00  0.00           C  
HETATM   50  C44 UNL     1      -0.670  -6.105  -0.307  1.00  0.00           C  
HETATM   51  C45 UNL     1      -1.785  -5.123  -0.613  1.00  0.00           C  
HETATM   52  C46 UNL     1      -3.141  -5.716  -0.511  1.00  0.00           C  
HETATM   53  C47 UNL     1      -3.531  -6.207   0.844  1.00  0.00           C  
HETATM   54  C48 UNL     1      -3.558  -5.119   1.884  1.00  0.00           C  
HETATM   55  C49 UNL     1      -3.950  -5.635   3.244  1.00  0.00           C  
HETATM   56  C50 UNL     1      -3.986  -4.503   4.257  1.00  0.00           C  
HETATM   57  C51 UNL     1      -4.982  -3.441   3.896  1.00  0.00           C  
HETATM   58  C52 UNL     1      -4.947  -2.372   4.973  1.00  0.00           C  
HETATM   59  C53 UNL     1      -5.286  -2.901   6.338  1.00  0.00           C  
HETATM   60  C54 UNL     1      -6.661  -3.522   6.400  1.00  0.00           C  
HETATM   61  H1  UNL     1      -0.799   1.278  -4.357  1.00  0.00           H  
HETATM   62  H2  UNL     1       0.713   0.963  -3.340  1.00  0.00           H  
HETATM   63  H3  UNL     1      -0.058   2.546  -3.383  1.00  0.00           H  
HETATM   64  H4  UNL     1      -1.160   2.014  -1.479  1.00  0.00           H  
HETATM   65  H5  UNL     1      -2.196   1.125  -2.592  1.00  0.00           H  
HETATM   66  H6  UNL     1      -1.617  -0.226  -0.613  1.00  0.00           H  
HETATM   67  H7  UNL     1       0.096  -0.133  -1.000  1.00  0.00           H  
HETATM   68  H8  UNL     1      -1.055  -2.240  -1.573  1.00  0.00           H  
HETATM   69  H9  UNL     1      -2.173  -1.388  -2.675  1.00  0.00           H  
HETATM   70  H10 UNL     1      -0.206  -1.028  -4.273  1.00  0.00           H  
HETATM   71  H11 UNL     1      -0.509  -2.696  -3.806  1.00  0.00           H  
HETATM   72  H12 UNL     1       1.633  -1.047  -2.381  1.00  0.00           H  
HETATM   73  H13 UNL     1       1.180  -2.744  -2.168  1.00  0.00           H  
HETATM   74  H14 UNL     1       1.863  -3.289  -4.478  1.00  0.00           H  
HETATM   75  H15 UNL     1       3.139  -2.549  -3.518  1.00  0.00           H  
HETATM   76  H16 UNL     1       3.001  -1.752  -5.882  1.00  0.00           H  
HETATM   77  H17 UNL     1       1.455  -0.962  -5.536  1.00  0.00           H  
HETATM   78  H18 UNL     1       4.203  -0.624  -4.245  1.00  0.00           H  
HETATM   79  H19 UNL     1       2.791   0.138  -3.491  1.00  0.00           H  
HETATM   80  H20 UNL     1       4.017   0.597  -6.287  1.00  0.00           H  
HETATM   81  H21 UNL     1       2.458   1.388  -5.786  1.00  0.00           H  
HETATM   82  H22 UNL     1       3.622   2.546  -3.936  1.00  0.00           H  
HETATM   83  H23 UNL     1       4.336   2.849  -5.550  1.00  0.00           H  
HETATM   84  H24 UNL     1       5.506   0.752  -3.597  1.00  0.00           H  
HETATM   85  H25 UNL     1       6.137   1.324  -5.206  1.00  0.00           H  
HETATM   86  H26 UNL     1       5.600   3.219  -2.872  1.00  0.00           H  
HETATM   87  H27 UNL     1       6.295   3.562  -4.462  1.00  0.00           H  
HETATM   88  H28 UNL     1       8.017   3.451  -2.725  1.00  0.00           H  
HETATM   89  H29 UNL     1       8.312   2.338  -4.068  1.00  0.00           H  
HETATM   90  H30 UNL     1       7.509   0.411  -2.565  1.00  0.00           H  
HETATM   91  H31 UNL     1       8.873   1.331  -1.913  1.00  0.00           H  
HETATM   92  H32 UNL     1       7.231   2.781  -0.591  1.00  0.00           H  
HETATM   93  H33 UNL     1       5.923   1.717  -1.207  1.00  0.00           H  
HETATM   94  H34 UNL     1       7.675  -1.638   1.078  1.00  0.00           H  
HETATM   95  H35 UNL     1       7.065  -0.581   2.362  1.00  0.00           H  
HETATM   96  H36 UNL     1       6.548  -2.960   2.460  1.00  0.00           H  
HETATM   97  H37 UNL     1       4.499  -3.052   3.271  1.00  0.00           H  
HETATM   98  H38 UNL     1       5.254  -1.569   3.812  1.00  0.00           H  
HETATM   99  H39 UNL     1       1.335   0.200   3.040  1.00  0.00           H  
HETATM  100  H40 UNL     1       1.318  -0.264   1.315  1.00  0.00           H  
HETATM  101  H41 UNL     1       2.345   1.925   0.735  1.00  0.00           H  
HETATM  102  H42 UNL     1       2.431   2.363   2.473  1.00  0.00           H  
HETATM  103  H43 UNL     1       0.598   3.481   1.356  1.00  0.00           H  
HETATM  104  H44 UNL     1      -0.097   1.960   0.742  1.00  0.00           H  
HETATM  105  H45 UNL     1       0.205   2.765   3.696  1.00  0.00           H  
HETATM  106  H46 UNL     1      -0.424   1.198   3.171  1.00  0.00           H  
HETATM  107  H47 UNL     1      -2.290   2.701   3.685  1.00  0.00           H  
HETATM  108  H48 UNL     1      -2.227   2.402   1.871  1.00  0.00           H  
HETATM  109  H49 UNL     1      -1.119   4.559   1.519  1.00  0.00           H  
HETATM  110  H50 UNL     1      -1.060   4.803   3.284  1.00  0.00           H  
HETATM  111  H51 UNL     1      -3.462   4.720   3.464  1.00  0.00           H  
HETATM  112  H52 UNL     1      -3.583   4.274   1.667  1.00  0.00           H  
HETATM  113  H53 UNL     1      -2.394   6.539   1.210  1.00  0.00           H  
HETATM  114  H54 UNL     1      -2.336   6.776   2.945  1.00  0.00           H  
HETATM  115  H55 UNL     1      -4.552   7.214   3.289  1.00  0.00           H  
HETATM  116  H56 UNL     1      -3.909   8.248   2.040  1.00  0.00           H  
HETATM  117  H57 UNL     1      -5.214   7.558   0.346  1.00  0.00           H  
HETATM  118  H58 UNL     1      -6.121   7.935   1.776  1.00  0.00           H  
HETATM  119  H59 UNL     1      -6.954   5.785   2.229  1.00  0.00           H  
HETATM  120  H60 UNL     1      -7.318   6.364   0.621  1.00  0.00           H  
HETATM  121  H61 UNL     1      -7.272   4.149   0.707  1.00  0.00           H  
HETATM  122  H62 UNL     1      -5.710   3.865   1.404  1.00  0.00           H  
HETATM  123  H63 UNL     1      -5.670   3.281  -0.930  1.00  0.00           H  
HETATM  124  H64 UNL     1      -6.626   4.662  -1.437  1.00  0.00           H  
HETATM  125  H65 UNL     1      -4.409   6.079  -1.153  1.00  0.00           H  
HETATM  126  H66 UNL     1      -3.652   4.578  -0.599  1.00  0.00           H  
HETATM  127  H67 UNL     1      -5.085   5.140  -3.245  1.00  0.00           H  
HETATM  128  H68 UNL     1      -3.319   5.088  -3.019  1.00  0.00           H  
HETATM  129  H69 UNL     1      -3.701   2.896  -3.734  1.00  0.00           H  
HETATM  130  H70 UNL     1      -3.810   2.733  -1.889  1.00  0.00           H  
HETATM  131  H71 UNL     1      -5.314   2.806  -2.854  1.00  0.00           H  
HETATM  132  H72 UNL     1       5.633  -4.819  -1.454  1.00  0.00           H  
HETATM  133  H73 UNL     1       6.457  -6.055  -0.494  1.00  0.00           H  
HETATM  134  H74 UNL     1       4.327  -6.887  -1.116  1.00  0.00           H  
HETATM  135  H75 UNL     1       4.333  -6.661   0.632  1.00  0.00           H  
HETATM  136  H76 UNL     1       3.012  -4.551   0.424  1.00  0.00           H  
HETATM  137  H77 UNL     1       3.051  -4.747  -1.366  1.00  0.00           H  
HETATM  138  H78 UNL     1       1.808  -6.636   0.748  1.00  0.00           H  
HETATM  139  H79 UNL     1       1.912  -6.969  -1.045  1.00  0.00           H  
HETATM  140  H80 UNL     1       0.641  -4.525   0.260  1.00  0.00           H  
HETATM  141  H81 UNL     1       0.632  -4.912  -1.484  1.00  0.00           H  
HETATM  142  H82 UNL     1      -0.696  -6.867  -1.138  1.00  0.00           H  
HETATM  143  H83 UNL     1      -0.790  -6.644   0.629  1.00  0.00           H  
HETATM  144  H84 UNL     1      -1.632  -4.841  -1.696  1.00  0.00           H  
HETATM  145  H85 UNL     1      -1.667  -4.168  -0.060  1.00  0.00           H  
HETATM  146  H86 UNL     1      -3.182  -6.585  -1.203  1.00  0.00           H  
HETATM  147  H87 UNL     1      -3.878  -4.985  -0.896  1.00  0.00           H  
HETATM  148  H88 UNL     1      -4.555  -6.624   0.767  1.00  0.00           H  
HETATM  149  H89 UNL     1      -2.871  -7.021   1.193  1.00  0.00           H  
HETATM  150  H90 UNL     1      -2.556  -4.653   1.996  1.00  0.00           H  
HETATM  151  H91 UNL     1      -4.247  -4.297   1.621  1.00  0.00           H  
HETATM  152  H92 UNL     1      -3.313  -6.447   3.607  1.00  0.00           H  
HETATM  153  H93 UNL     1      -4.986  -6.059   3.167  1.00  0.00           H  
HETATM  154  H94 UNL     1      -4.224  -4.897   5.254  1.00  0.00           H  
HETATM  155  H95 UNL     1      -2.985  -4.020   4.291  1.00  0.00           H  
HETATM  156  H96 UNL     1      -4.741  -2.912   2.952  1.00  0.00           H  
HETATM  157  H97 UNL     1      -6.020  -3.817   3.849  1.00  0.00           H  
HETATM  158  H98 UNL     1      -5.736  -1.607   4.717  1.00  0.00           H  
HETATM  159  H99 UNL     1      -4.001  -1.828   5.024  1.00  0.00           H  
HETATM  160  HA0 UNL     1      -5.355  -1.987   7.002  1.00  0.00           H  
HETATM  161  HA1 UNL     1      -4.487  -3.512   6.761  1.00  0.00           H  
HETATM  162  HA2 UNL     1      -6.530  -4.618   6.203  1.00  0.00           H  
HETATM  163  HA3 UNL     1      -7.324  -3.044   5.681  1.00  0.00           H  
HETATM  164  HA4 UNL     1      -7.078  -3.452   7.436  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   76   77
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   88   89
CONECT   15   16   90   91
CONECT   16   17   92   93
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   94   95
CONECT   21   22   42   96
CONECT   22   23   97   98
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   99  100
CONECT   27   28  101  102
CONECT   28   29  103  104
CONECT   29   30  105  106
CONECT   30   31  107  108
CONECT   31   32  109  110
CONECT   32   33  111  112
CONECT   33   34  113  114
CONECT   34   35  115  116
CONECT   35   36  117  118
CONECT   36   37  119  120
CONECT   37   38  121  122
CONECT   38   39  123  124
CONECT   39   40  125  126
CONECT   40   41  127  128
CONECT   41  129  130  131
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46  132  133
CONECT   46   47  134  135
CONECT   47   48  136  137
CONECT   48   49  138  139
CONECT   49   50  140  141
CONECT   50   51  142  143
CONECT   51   52  144  145
CONECT   52   53  146  147
CONECT   53   54  148  149
CONECT   54   55  150  151
CONECT   55   56  152  153
CONECT   56   57  154  155
CONECT   57   58  156  157
CONECT   58   59  158  159
CONECT   59   60  160  161
CONECT   60  162  163  164
END
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SMILES for HMDB0031106 (Glycerol triheptadecanoate)

CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
Download

INCHI for HMDB0031106 (Glycerol triheptadecanoate)

InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Glycerol triheptadecanoic acidGenerator
1,2,3-Propanetriyl triheptadecanoateHMDB
Triheptadecanoin, 8ciHMDB
TrimargarinHMDB
Chemical FormulaC54H104O6
Average Molecular Weight849.4
Monoisotopic Molecular Weight848.78329106
IUPAC Name1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate
Traditional Name1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate
CAS Registry Number2438-40-6
SMILES
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
InChI KeyFBFWDBGUSMGXPI-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point64 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.3e-19 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.64ALOGPS
logP20.26ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity255.09 m³·mol⁻¹ChemAxon
Polarizability116.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+308.71631661259
DarkChem[M-H]-290.79731661259
DeepCCS[M+H]+310.33930932474
DeepCCS[M-H]-307.94330932474
DeepCCS[M-2H]-340.82630932474
DeepCCS[M+Na]+316.33530932474
AllCCS[M+H]+319.532859911
AllCCS[M+H-H2O]+319.632859911
AllCCS[M+NH4]+319.532859911
AllCCS[M+Na]+319.432859911
AllCCS[M-H]-318.432859911
AllCCS[M+Na-2H]-323.532859911
AllCCS[M+HCOO]-329.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glycerol triheptadecanoateCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC5507.7Standard polar33892256
Glycerol triheptadecanoateCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC5740.5Standard non polar33892256
Glycerol triheptadecanoateCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC5901.8Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Positive-QTOFsplash10-014i-0000000090-1106c63e15e17379080a2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Positive-QTOFsplash10-014i-0000000090-1106c63e15e17379080a2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Positive-QTOFsplash10-004j-0000090070-0ae6ce32ad0dad852d662017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Positive-QTOFsplash10-014i-0000000090-f995cfd7a13a01e49dc22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Positive-QTOFsplash10-014i-0000000090-f995cfd7a13a01e49dc22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Positive-QTOFsplash10-004j-0010090070-105ab52870947db065e32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Negative-QTOFsplash10-0002-0050070090-9fce70b5263da15a888f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Negative-QTOFsplash10-014j-0091020020-4163bce6b18583cb3ac72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Negative-QTOFsplash10-014j-0092011000-2a95573bae43b148b1a22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Positive-QTOFsplash10-0002-2210020190-8b0779bcbe73521cc5582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Positive-QTOFsplash10-0fgk-9650040740-892f5d9ae3895e66b6fa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Positive-QTOFsplash10-0kc5-9222000000-6e1ffa3ed319619e86c72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Positive-QTOFsplash10-00di-0000000090-365a203151f322c3d0272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Positive-QTOFsplash10-00di-0000000090-365a203151f322c3d0272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Positive-QTOFsplash10-00di-0000000090-365a203151f322c3d0272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 10V, Positive-QTOFsplash10-0a4i-0000000090-5410c14454c61279c57a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 20V, Positive-QTOFsplash10-0a4i-0000000090-5410c14454c61279c57a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol triheptadecanoate 40V, Positive-QTOFsplash10-0aai-0090090090-ffadd0fcd31d22118b052021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003113
KNApSAcK IDNot Available
Chemspider ID2860372
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3625612
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1824751
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  8. Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..