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Showing metabocard for Glycerol trinonadecanoate (HMDB0031107)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:00 UTC
Update Date2022-03-07 02:52:49 UTC
HMDB IDHMDB0031107
Secondary Accession Numbers
  • HMDB31107
Metabolite Identification
Common NameGlycerol trinonadecanoate
DescriptionGlycerol trinonadecanoate 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 trinonadecanoate.
Structure
Data?1563862082
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031107 (Glycerol trinonadecanoate)


  Mrv0541 05061305432D          

 66 65  0  0  0  0            999 V2000
  -14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6808    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9663    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -4.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2519    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -3.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5374    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3244   -1.6283    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
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M  END
Download

3D MOL for HMDB0031107 (Glycerol trinonadecanoate)

HMDB0031107
     RDKit          3D
Glycerol trinonadecanoate
182181  0  0  0  0  0  0  0  0999 V2000
   -0.7723    1.7354    6.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    1.8311    7.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    3.2980    8.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    4.1157    7.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    5.5552    7.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    6.4303    6.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    6.3783    5.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    7.2821    4.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    7.2329    3.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    7.5727    2.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    7.5995    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    6.3282    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    6.4929   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8083    5.4029   -2.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    4.2947   -3.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968    2.9310   -3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5218    0.6335   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    0.3563   -3.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -0.2660   -1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9634   -2.2242   -2.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -2.6815   -3.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -3.2007   -4.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -4.2582   -4.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9415   -5.7917    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5051   -6.4645    2.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8676    3.6060    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3743    4.1984   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    3.8971    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973    2.8176   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344    2.4118    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    1.8878    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    1.4674    2.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    2.3748    6.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8125    7.2785   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031107 (Glycerol trinonadecanoate)


  Mrv0541 05061305432D          

 66 65  0  0  0  0            999 V2000
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    0.6769    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 66 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031107

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-57(66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3

> <INCHI_KEY>
IZTDYXKTXNJHMQ-UHFFFAOYSA-N

> <FORMULA>
C60H116O6

> <MOLECULAR_WEIGHT>
933.5594

> <EXACT_MASS>
932.877191444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
129.58669005401964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate

> <ALOGPS_LOGP>
10.67

> <JCHEM_LOGP>
22.925265669333335

> <ALOGPS_LOGS>
-7.93

> <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>
282.6993

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031107 (Glycerol trinonadecanoate)

HMDB0031107
     RDKit          3D
Glycerol trinonadecanoate
182181  0  0  0  0  0  0  0  0999 V2000
   -0.7723    1.7354    6.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    1.8311    7.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    3.2980    8.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    4.1157    7.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    5.5552    7.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    6.4303    6.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    6.3783    5.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    7.2821    4.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    7.2329    3.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    7.5727    2.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    7.5995    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    6.3282    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    6.4929   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    5.2299   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    5.4029   -2.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    4.2947   -3.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968    2.9310   -3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    2.0870   -2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    0.6335   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    0.3563   -3.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -0.2660   -1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -1.5696   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -2.2242   -2.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -2.6815   -3.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -3.2007   -4.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -4.2582   -4.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -4.7363   -3.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -4.7523   -5.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -5.0233   -6.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -6.0760   -6.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -5.9520   -5.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -7.1117   -5.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -6.9823   -4.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -5.7329   -4.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -5.8019   -2.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -4.6086   -2.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -4.5928   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -5.7756   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -5.8195    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415   -5.7917    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -6.8318    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -6.9597    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -8.0570    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -7.7883    2.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -6.4645    2.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -1.2534   -2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405   -1.2164   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -2.1733   -0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818    0.1391   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277    0.8466   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252    0.1905    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.6452    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -0.0165    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    0.2048    2.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.5430    2.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    1.9154    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    3.2057    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    3.6060    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    4.8749    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996    5.2839   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    4.1984   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    3.8971    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973    2.8176   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344    2.4118    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    1.8878    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    1.4674    2.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    2.3748    6.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    0.7155    6.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    2.0904    5.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    1.3122    8.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    1.3804    7.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    3.7228    8.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    3.3150    9.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932    3.6822    7.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4390    8.3248    4.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134    7.1180    4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372    6.2151    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    8.0013    2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    8.6090    3.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    6.9147    3.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    7.8074    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    8.4568    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    5.4572    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    6.1396    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    7.2785   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2631    5.7452   -2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3110   -7.0390   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2244   -6.1928    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8061    0.0360   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    1.8866   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.8356   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2495    1.7473    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    0.4628    3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -1.1143    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.3486    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -0.1724    3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -0.5148    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    1.4563    3.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    2.3629    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    1.1059    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.8796    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    3.9955    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    3.0530    2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    3.6482   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    2.7909    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    4.8537    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    5.6868    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    6.1571   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    5.5411   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    3.2766   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    4.6161   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    3.5781    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    4.8209    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.9426   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    3.1582   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    3.2958    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223    1.5871    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.0023    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    2.6263    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    1.0345    3.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    0.7230    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    2.3404    3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031107 (Glycerol trinonadecanoate)

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     -26.744  15.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.271  15.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.073  -8.429   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.410  14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.937  14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.739  -7.659   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -24.076  15.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.604  15.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.739  -6.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -22.743  14.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.270  14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.406  -5.349   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.409  15.441   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.936  15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.406  -3.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -20.075  14.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.603  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.072  -3.039   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.742  15.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.269  15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.072  -1.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.408  14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.935  14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.738  -0.729   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.074  15.441   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.601  15.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.738   0.811   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.741  14.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.268  14.671   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.405   1.581   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.407  15.441   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.934  15.441   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.405   3.121   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.073  14.671   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.600  14.671   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.071   3.891   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.739  15.441   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.267  15.441   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.071   5.431   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.406  14.671   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.933  14.671   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.737   6.201   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.072  15.441   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.599  15.441   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.737   7.741   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.738  14.671   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.266  14.671   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.404   8.511   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.405  15.441   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.932  15.441   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.404  10.051   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.071  14.671   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.598  14.671   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.070  10.821   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.070  15.441   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.597  15.441   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.264  14.671   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.737  15.441   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.265  15.441   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.070  12.361   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.737  16.981   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.265  16.981   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.404  13.131   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.404  14.671   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       3.931  14.671   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.264  13.131   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   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   52                                                       
CONECT   50   47   53                                                       
CONECT   51   48   54                                                       
CONECT   52   49   58                                                       
CONECT   53   50   59                                                       
CONECT   54   51   60                                                       
CONECT   55   57   64                                                       
CONECT   56   57   65                                                       
CONECT   57   55   56   66                                                  
CONECT   58   52   61   64                                                  
CONECT   59   53   62   65                                                  
CONECT   60   54   63   66                                                  
CONECT   61   58                                                            
CONECT   62   59                                                            
CONECT   63   60                                                            
CONECT   64   55   58                                                       
CONECT   65   56   59                                                       
CONECT   66   57   60                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END
Download

3D PDB for HMDB0031107 (Glycerol trinonadecanoate)

COMPND    HMDB0031107
HETATM    1  C1  UNL     1      -0.772   1.735   6.368  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.358   1.831   7.771  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.404   3.298   8.180  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.270   4.116   7.273  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.242   5.555   7.689  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.115   6.430   6.848  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.755   6.378   5.376  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.622   7.282   4.557  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.352   7.233   3.073  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.925   7.573   2.818  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.495   7.600   1.394  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.688   6.328   0.628  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.158   6.493  -0.776  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.380   5.230  -1.606  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.808   5.403  -2.986  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.049   4.295  -3.886  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.597   2.931  -3.762  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.958   2.087  -2.598  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.522   0.634  -2.865  1.00  0.00           C  
HETATM   20  O1  UNL     1       0.057   0.356  -3.925  1.00  0.00           O  
HETATM   21  O2  UNL     1      -0.787  -0.266  -1.974  1.00  0.00           O  
HETATM   22  C20 UNL     1      -0.760  -1.570  -1.611  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.963  -2.224  -2.457  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.380  -2.681  -3.684  1.00  0.00           C  
HETATM   25  O3  UNL     1      -2.147  -3.201  -4.714  1.00  0.00           O  
HETATM   26  C23 UNL     1      -3.048  -4.258  -4.594  1.00  0.00           C  
HETATM   27  O4  UNL     1      -3.193  -4.736  -3.452  1.00  0.00           O  
HETATM   28  C24 UNL     1      -3.772  -4.752  -5.821  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.756  -5.023  -6.890  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.747  -6.076  -6.666  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.854  -5.952  -5.486  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.177  -7.112  -5.424  1.00  0.00           C  
HETATM   33  C29 UNL     1       1.010  -6.982  -4.189  1.00  0.00           C  
HETATM   34  C30 UNL     1       1.818  -5.733  -4.072  1.00  0.00           C  
HETATM   35  C31 UNL     1       2.545  -5.802  -2.716  1.00  0.00           C  
HETATM   36  C32 UNL     1       3.403  -4.609  -2.472  1.00  0.00           C  
HETATM   37  C33 UNL     1       4.104  -4.593  -1.153  1.00  0.00           C  
HETATM   38  C34 UNL     1       4.998  -5.776  -0.990  1.00  0.00           C  
HETATM   39  C35 UNL     1       5.708  -5.819   0.313  1.00  0.00           C  
HETATM   40  C36 UNL     1       4.941  -5.792   1.565  1.00  0.00           C  
HETATM   41  C37 UNL     1       3.946  -6.832   1.886  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.765  -6.960   0.977  1.00  0.00           C  
HETATM   43  C39 UNL     1       1.804  -8.057   1.473  1.00  0.00           C  
HETATM   44  C40 UNL     1       1.253  -7.788   2.830  1.00  0.00           C  
HETATM   45  C41 UNL     1       0.505  -6.464   2.791  1.00  0.00           C  
HETATM   46  O5  UNL     1      -2.899  -1.253  -2.269  1.00  0.00           O  
HETATM   47  C42 UNL     1      -4.040  -1.216  -1.543  1.00  0.00           C  
HETATM   48  O6  UNL     1      -4.489  -2.173  -0.941  1.00  0.00           O  
HETATM   49  C43 UNL     1      -4.782   0.139  -1.471  1.00  0.00           C  
HETATM   50  C44 UNL     1      -4.028   0.847  -0.304  1.00  0.00           C  
HETATM   51  C45 UNL     1      -4.325   0.190   0.988  1.00  0.00           C  
HETATM   52  C46 UNL     1      -3.348   0.645   2.082  1.00  0.00           C  
HETATM   53  C47 UNL     1      -2.022  -0.017   1.761  1.00  0.00           C  
HETATM   54  C48 UNL     1      -0.912   0.205   2.691  1.00  0.00           C  
HETATM   55  C49 UNL     1      -0.275   1.543   2.800  1.00  0.00           C  
HETATM   56  C50 UNL     1       0.405   1.915   1.465  1.00  0.00           C  
HETATM   57  C51 UNL     1       1.139   3.206   1.618  1.00  0.00           C  
HETATM   58  C52 UNL     1       1.868   3.606   0.364  1.00  0.00           C  
HETATM   59  C53 UNL     1       2.627   4.875   0.570  1.00  0.00           C  
HETATM   60  C54 UNL     1       3.400   5.284  -0.671  1.00  0.00           C  
HETATM   61  C55 UNL     1       4.374   4.198  -1.088  1.00  0.00           C  
HETATM   62  C56 UNL     1       5.376   3.897   0.024  1.00  0.00           C  
HETATM   63  C57 UNL     1       6.297   2.818  -0.479  1.00  0.00           C  
HETATM   64  C58 UNL     1       7.334   2.412   0.516  1.00  0.00           C  
HETATM   65  C59 UNL     1       6.663   1.888   1.753  1.00  0.00           C  
HETATM   66  C60 UNL     1       7.688   1.467   2.803  1.00  0.00           C  
HETATM   67  H1  UNL     1       0.157   2.375   6.323  1.00  0.00           H  
HETATM   68  H2  UNL     1      -0.480   0.715   6.091  1.00  0.00           H  
HETATM   69  H3  UNL     1      -1.511   2.090   5.633  1.00  0.00           H  
HETATM   70  H4  UNL     1      -0.659   1.312   8.453  1.00  0.00           H  
HETATM   71  H5  UNL     1      -2.369   1.380   7.776  1.00  0.00           H  
HETATM   72  H6  UNL     1      -0.394   3.723   8.196  1.00  0.00           H  
HETATM   73  H7  UNL     1      -1.856   3.315   9.199  1.00  0.00           H  
HETATM   74  H8  UNL     1      -3.293   3.682   7.315  1.00  0.00           H  
HETATM   75  H9  UNL     1      -1.877   3.996   6.235  1.00  0.00           H  
HETATM   76  H10 UNL     1      -2.626   5.619   8.731  1.00  0.00           H  
HETATM   77  H11 UNL     1      -1.176   5.874   7.650  1.00  0.00           H  
HETATM   78  H12 UNL     1      -4.186   6.118   6.984  1.00  0.00           H  
HETATM   79  H13 UNL     1      -3.057   7.464   7.241  1.00  0.00           H  
HETATM   80  H14 UNL     1      -2.891   5.345   5.035  1.00  0.00           H  
HETATM   81  H15 UNL     1      -1.676   6.667   5.326  1.00  0.00           H  
HETATM   82  H16 UNL     1      -3.439   8.325   4.959  1.00  0.00           H  
HETATM   83  H17 UNL     1      -4.713   7.118   4.792  1.00  0.00           H  
HETATM   84  H18 UNL     1      -3.637   6.215   2.738  1.00  0.00           H  
HETATM   85  H19 UNL     1      -4.009   8.001   2.573  1.00  0.00           H  
HETATM   86  H20 UNL     1      -1.750   8.609   3.234  1.00  0.00           H  
HETATM   87  H21 UNL     1      -1.235   6.915   3.392  1.00  0.00           H  
HETATM   88  H22 UNL     1      -0.387   7.807   1.392  1.00  0.00           H  
HETATM   89  H23 UNL     1      -1.955   8.457   0.859  1.00  0.00           H  
HETATM   90  H24 UNL     1      -1.211   5.457   1.069  1.00  0.00           H  
HETATM   91  H25 UNL     1      -2.800   6.140   0.589  1.00  0.00           H  
HETATM   92  H26 UNL     1      -1.813   7.278  -1.263  1.00  0.00           H  
HETATM   93  H27 UNL     1      -0.125   6.825  -0.843  1.00  0.00           H  
HETATM   94  H28 UNL     1      -0.960   4.368  -1.117  1.00  0.00           H  
HETATM   95  H29 UNL     1      -2.493   5.076  -1.728  1.00  0.00           H  
HETATM   96  H30 UNL     1       0.263   5.745  -2.937  1.00  0.00           H  
HETATM   97  H31 UNL     1      -1.320   6.359  -3.372  1.00  0.00           H  
HETATM   98  H32 UNL     1      -2.181   4.273  -4.196  1.00  0.00           H  
HETATM   99  H33 UNL     1      -0.641   4.653  -4.929  1.00  0.00           H  
HETATM  100  H34 UNL     1       0.540   2.856  -3.939  1.00  0.00           H  
HETATM  101  H35 UNL     1      -0.977   2.362  -4.682  1.00  0.00           H  
HETATM  102  H36 UNL     1      -2.005   2.038  -2.359  1.00  0.00           H  
HETATM  103  H37 UNL     1      -0.290   2.343  -1.739  1.00  0.00           H  
HETATM  104  H38 UNL     1      -0.917  -1.764  -0.566  1.00  0.00           H  
HETATM  105  H39 UNL     1       0.172  -2.090  -1.930  1.00  0.00           H  
HETATM  106  H40 UNL     1      -2.225  -3.153  -1.800  1.00  0.00           H  
HETATM  107  H41 UNL     1      -0.560  -3.444  -3.391  1.00  0.00           H  
HETATM  108  H42 UNL     1      -0.740  -1.895  -4.177  1.00  0.00           H  
HETATM  109  H43 UNL     1      -4.451  -3.971  -6.229  1.00  0.00           H  
HETATM  110  H44 UNL     1      -4.293  -5.676  -5.551  1.00  0.00           H  
HETATM  111  H45 UNL     1      -3.316  -5.191  -7.873  1.00  0.00           H  
HETATM  112  H46 UNL     1      -2.226  -4.035  -7.115  1.00  0.00           H  
HETATM  113  H47 UNL     1      -1.056  -6.045  -7.572  1.00  0.00           H  
HETATM  114  H48 UNL     1      -2.178  -7.121  -6.743  1.00  0.00           H  
HETATM  115  H49 UNL     1      -0.272  -5.039  -5.433  1.00  0.00           H  
HETATM  116  H50 UNL     1      -1.452  -6.143  -4.562  1.00  0.00           H  
HETATM  117  H51 UNL     1       0.843  -7.097  -6.303  1.00  0.00           H  
HETATM  118  H52 UNL     1      -0.381  -8.066  -5.350  1.00  0.00           H  
HETATM  119  H53 UNL     1       1.662  -7.866  -4.080  1.00  0.00           H  
HETATM  120  H54 UNL     1       0.311  -7.039  -3.304  1.00  0.00           H  
HETATM  121  H55 UNL     1       1.279  -4.796  -4.149  1.00  0.00           H  
HETATM  122  H56 UNL     1       2.631  -5.703  -4.851  1.00  0.00           H  
HETATM  123  H57 UNL     1       1.747  -5.947  -1.963  1.00  0.00           H  
HETATM  124  H58 UNL     1       3.180  -6.707  -2.729  1.00  0.00           H  
HETATM  125  H59 UNL     1       2.784  -3.681  -2.557  1.00  0.00           H  
HETATM  126  H60 UNL     1       4.174  -4.491  -3.292  1.00  0.00           H  
HETATM  127  H61 UNL     1       4.781  -3.688  -1.097  1.00  0.00           H  
HETATM  128  H62 UNL     1       3.371  -4.437  -0.334  1.00  0.00           H  
HETATM  129  H63 UNL     1       4.651  -6.736  -1.374  1.00  0.00           H  
HETATM  130  H64 UNL     1       5.866  -5.543  -1.745  1.00  0.00           H  
HETATM  131  H65 UNL     1       6.335  -6.750   0.306  1.00  0.00           H  
HETATM  132  H66 UNL     1       6.472  -4.994   0.353  1.00  0.00           H  
HETATM  133  H67 UNL     1       5.722  -5.848   2.403  1.00  0.00           H  
HETATM  134  H68 UNL     1       4.522  -4.743   1.760  1.00  0.00           H  
HETATM  135  H69 UNL     1       3.507  -6.619   2.916  1.00  0.00           H  
HETATM  136  H70 UNL     1       4.453  -7.827   2.042  1.00  0.00           H  
HETATM  137  H71 UNL     1       2.203  -6.000   1.049  1.00  0.00           H  
HETATM  138  H72 UNL     1       2.969  -7.234  -0.059  1.00  0.00           H  
HETATM  139  H73 UNL     1       0.960  -8.120   0.740  1.00  0.00           H  
HETATM  140  H74 UNL     1       2.407  -8.991   1.414  1.00  0.00           H  
HETATM  141  H75 UNL     1       2.017  -7.747   3.594  1.00  0.00           H  
HETATM  142  H76 UNL     1       0.495  -8.606   3.027  1.00  0.00           H  
HETATM  143  H77 UNL     1      -0.436  -6.585   3.349  1.00  0.00           H  
HETATM  144  H78 UNL     1       0.224  -6.193   1.747  1.00  0.00           H  
HETATM  145  H79 UNL     1       1.139  -5.665   3.259  1.00  0.00           H  
HETATM  146  H80 UNL     1      -4.565   0.640  -2.404  1.00  0.00           H  
HETATM  147  H81 UNL     1      -5.806   0.036  -1.220  1.00  0.00           H  
HETATM  148  H82 UNL     1      -4.400   1.887  -0.301  1.00  0.00           H  
HETATM  149  H83 UNL     1      -2.994   0.836  -0.623  1.00  0.00           H  
HETATM  150  H84 UNL     1      -4.209  -0.925   0.976  1.00  0.00           H  
HETATM  151  H85 UNL     1      -5.351   0.404   1.375  1.00  0.00           H  
HETATM  152  H86 UNL     1      -3.249   1.747   1.952  1.00  0.00           H  
HETATM  153  H87 UNL     1      -3.718   0.463   3.092  1.00  0.00           H  
HETATM  154  H88 UNL     1      -2.245  -1.114   1.753  1.00  0.00           H  
HETATM  155  H89 UNL     1      -1.704   0.349   0.760  1.00  0.00           H  
HETATM  156  H90 UNL     1      -1.241  -0.172   3.701  1.00  0.00           H  
HETATM  157  H91 UNL     1      -0.058  -0.515   2.449  1.00  0.00           H  
HETATM  158  H92 UNL     1       0.562   1.456   3.525  1.00  0.00           H  
HETATM  159  H93 UNL     1      -0.963   2.363   3.033  1.00  0.00           H  
HETATM  160  H94 UNL     1       1.165   1.106   1.251  1.00  0.00           H  
HETATM  161  H95 UNL     1      -0.342   1.880   0.675  1.00  0.00           H  
HETATM  162  H96 UNL     1       0.453   3.995   1.905  1.00  0.00           H  
HETATM  163  H97 UNL     1       1.926   3.053   2.407  1.00  0.00           H  
HETATM  164  H98 UNL     1       1.260   3.648  -0.540  1.00  0.00           H  
HETATM  165  H99 UNL     1       2.629   2.791   0.183  1.00  0.00           H  
HETATM  166  HA0 UNL     1       3.311   4.854   1.417  1.00  0.00           H  
HETATM  167  HA1 UNL     1       1.866   5.687   0.728  1.00  0.00           H  
HETATM  168  HA2 UNL     1       4.026   6.157  -0.402  1.00  0.00           H  
HETATM  169  HA3 UNL     1       2.790   5.541  -1.531  1.00  0.00           H  
HETATM  170  HA4 UNL     1       3.888   3.277  -1.454  1.00  0.00           H  
HETATM  171  HA5 UNL     1       4.967   4.616  -1.933  1.00  0.00           H  
HETATM  172  HA6 UNL     1       4.808   3.578   0.924  1.00  0.00           H  
HETATM  173  HA7 UNL     1       5.960   4.821   0.189  1.00  0.00           H  
HETATM  174  HA8 UNL     1       5.629   1.943  -0.730  1.00  0.00           H  
HETATM  175  HA9 UNL     1       6.722   3.158  -1.450  1.00  0.00           H  
HETATM  176  HB0 UNL     1       7.975   3.296   0.729  1.00  0.00           H  
HETATM  177  HB1 UNL     1       7.922   1.587   0.063  1.00  0.00           H  
HETATM  178  HB2 UNL     1       6.064   1.002   1.522  1.00  0.00           H  
HETATM  179  HB3 UNL     1       6.010   2.626   2.247  1.00  0.00           H  
HETATM  180  HB4 UNL     1       7.110   1.034   3.646  1.00  0.00           H  
HETATM  181  HB5 UNL     1       8.352   0.723   2.338  1.00  0.00           H  
HETATM  182  HB6 UNL     1       8.303   2.340   3.112  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8   80   81
CONECT    8    9   82   83
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18  100  101
CONECT   18   19  102  103
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  104  105
CONECT   23   24   46  106
CONECT   24   25  107  108
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29  109  110
CONECT   29   30  111  112
CONECT   30   31  113  114
CONECT   31   32  115  116
CONECT   32   33  117  118
CONECT   33   34  119  120
CONECT   34   35  121  122
CONECT   35   36  123  124
CONECT   36   37  125  126
CONECT   37   38  127  128
CONECT   38   39  129  130
CONECT   39   40  131  132
CONECT   40   41  133  134
CONECT   41   42  135  136
CONECT   42   43  137  138
CONECT   43   44  139  140
CONECT   44   45  141  142
CONECT   45  143  144  145
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50  146  147
CONECT   50   51  148  149
CONECT   51   52  150  151
CONECT   52   53  152  153
CONECT   53   54  154  155
CONECT   54   55  156  157
CONECT   55   56  158  159
CONECT   56   57  160  161
CONECT   57   58  162  163
CONECT   58   59  164  165
CONECT   59   60  166  167
CONECT   60   61  168  169
CONECT   61   62  170  171
CONECT   62   63  172  173
CONECT   63   64  174  175
CONECT   64   65  176  177
CONECT   65   66  178  179
CONECT   66  180  181  182
END
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SMILES for HMDB0031107 (Glycerol trinonadecanoate)

CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
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INCHI for HMDB0031107 (Glycerol trinonadecanoate)

InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-57(66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Glycerol trinonadecanoic acidGenerator
1,2,3-Propanetriyl trinonadecanoateHMDB
Trinonadecanoin, 8ciHMDB
TrinonadecanoylglycerolMeSH, HMDB
TrinonadecanoinMeSH
Chemical FormulaC60H116O6
Average Molecular Weight933.5594
Monoisotopic Molecular Weight932.877191444
IUPAC Name1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate
Traditional Name1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-57(66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3
InChI KeyIZTDYXKTXNJHMQ-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 Point71 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.67ALOGPS
logP22.93ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity282.7 m³·mol⁻¹ChemAxon
Polarizability129.59 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]+325.931661259
DarkChem[M-H]-306.36131661259
DeepCCS[M+H]+330.45730932474
DeepCCS[M-H]-328.06230932474
DeepCCS[M-2H]-360.94730932474
DeepCCS[M+Na]+336.3730932474
AllCCS[M+H]+331.032859911
AllCCS[M+H-H2O]+331.032859911
AllCCS[M+NH4]+331.032859911
AllCCS[M+Na]+331.032859911
AllCCS[M-H]-341.432859911
AllCCS[M+Na-2H]-346.032859911
AllCCS[M+HCOO]-351.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 10V, Positive-QTOFsplash10-0udi-0000000009-17a624689fa0f3e94e772017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 20V, Positive-QTOFsplash10-0udi-0000000009-17a624689fa0f3e94e772017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 40V, Positive-QTOFsplash10-0019-0000009007-69e442331097396ec5312017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 10V, Positive-QTOFsplash10-0udi-0000000009-d7f05de9d3dda22867472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 20V, Positive-QTOFsplash10-0udi-0000000009-d7f05de9d3dda22867472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 40V, Positive-QTOFsplash10-0019-0010009007-1fb416d71c7c44fd757e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 10V, Negative-QTOFsplash10-001i-0041007009-2411a089fdc610496eb92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 20V, Negative-QTOFsplash10-000t-0097004003-f2773f5be7de903033012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 40V, Negative-QTOFsplash10-0002-1098003100-24c60eae01c8cf961de82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 10V, Positive-QTOFsplash10-000i-0000000009-9922656021d8d82503432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 20V, Positive-QTOFsplash10-000i-0000000009-9922656021d8d82503432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 40V, Positive-QTOFsplash10-0a56-0009009009-36ca36965ba751d348552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 10V, Positive-QTOFsplash10-001i-2110002019-373c1faf8a83685c49552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 20V, Positive-QTOFsplash10-001s-8960004034-8239140b0816a9638f262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 40V, Positive-QTOFsplash10-0544-9322001000-c2d6d47fd788117af5ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 10V, Positive-QTOFsplash10-0a4i-0000000009-01625f75b4b4ba783a5c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 20V, Positive-QTOFsplash10-0a4i-0000000009-01625f75b4b4ba783a5c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol trinonadecanoate 40V, Positive-QTOFsplash10-0a4i-0000000009-01625f75b4b4ba783a5c2021-09-24Wishart 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 IDFDB003114
KNApSAcK IDNot Available
Chemspider ID3859312
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4670742
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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..