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Showing metabocard for Glycerol 1,2-dioctacosanoate (HMDB0031010)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:24 UTC
Update Date2022-03-07 02:52:47 UTC
HMDB IDHMDB0031010
Secondary Accession Numbers
  • HMDB31010
Metabolite Identification
Common NameGlycerol 1,2-dioctacosanoate
DescriptionGlycerol 1,2-dioctacosanoate belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Based on a literature review a small amount of articles have been published on Glycerol 1,2-dioctacosanoate.
Structure
Data?1563862070
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031010 (Glycerol 1,2-dioctacosanoate)


  Mrv0541 05061305392D          

 64 63  0  0  0  0            999 V2000
  -19.1664  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9873  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4520  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2729  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7375  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5584  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0230  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8439  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3086  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1295  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4507  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5558  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8413  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5915  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6979  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9822  -11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -9.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966  -11.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9822  -10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
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 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
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 25 23  1  0  0  0  0
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 31 29  1  0  0  0  0
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 33 31  1  0  0  0  0
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 35 33  1  0  0  0  0
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 63 56  1  0  0  0  0
 63 58  1  0  0  0  0
 64 57  1  0  0  0  0
 64 59  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031010 (Glycerol 1,2-dioctacosanoate)

HMDB0031010
     RDKit          3D
Glycerol 1,2-dioctacosanoate
180179  0  0  0  0  0  0  0  0999 V2000
  -19.7566   -1.6325   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7190   -1.1757   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1450    0.2373   -2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1529    1.3028   -2.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0893    1.4940   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6112    1.8072    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6142    2.1569    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5258    1.2743    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8397   -0.0587    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5947   -0.7713    2.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5597   -1.0152    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9958   -1.8953    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9660   -2.1281   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4953   -1.0334   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8292    0.1767   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5274    0.1500   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2764   -0.5679    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7982   -0.2197    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3689   -0.8892    2.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0351   -0.5212    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7980   -0.7707    2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5516   -0.2015    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699    1.3000    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3966    1.7993   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691    1.6103   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    2.4092   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    2.3601   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139    1.0015   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    0.0085   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    0.7888   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -0.2219   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -0.8035   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5585    0.1378    0.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    0.2688    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -0.5643   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    1.2952    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072    1.4667    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.2789    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173    0.5675    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5240    0.9043   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    1.1937   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264    0.0296   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190   -1.2092   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616   -2.3750   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132   -2.6944   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4844   -3.9189    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324   -3.8162   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6643   -2.6814   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8700   -2.7397   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9065   -1.7118   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4183   -0.3107   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5103    0.7083   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1227    0.6170    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2456    1.6372    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3405    1.4000   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4220    2.4338   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5466    2.2805   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2014    0.9245   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7851    0.7108    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8304    1.7586    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4371    1.5575    1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1074    0.2180    2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9573   -1.0873   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7427   -1.5769   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9790   -2.7166   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6180   -1.8610   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2743   -1.4483   -3.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7601    0.3481   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9457    0.3726   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6953    2.2931   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5797    1.1946   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5161    2.4303   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2922    0.7140   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3899    1.0881    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2388    2.7575   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1286    3.1330    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2118    2.4998    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8985    1.8454    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8511    1.0586    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3285   -0.7468    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4748    0.0757    2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8707   -1.7586    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1688   -0.1876    3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7224   -1.5669    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1474   -0.0891    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3631   -2.8851    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8829   -1.4034   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0858   -2.6636   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4161   -2.9624   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8059   -1.5152   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031010 (Glycerol 1,2-dioctacosanoate)


  Mrv0541 05061305392D          

 64 63  0  0  0  0            999 V2000
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 64 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031010

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H116O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-58(61)63-56-57(55-60)64-59(62)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57,60H,3-56H2,1-2H3

> <INCHI_KEY>
YFICNBBIYKTBLK-UHFFFAOYSA-N

> <FORMULA>
C59H116O5

> <MOLECULAR_WEIGHT>
905.5493

> <EXACT_MASS>
904.882276822

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
127.46270431060937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-(octacosanoyloxy)propan-2-yl octacosanoate

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
22.672741742

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
278.12289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
58

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-(octacosanoyloxy)propan-2-yl octacosanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031010 (Glycerol 1,2-dioctacosanoate)

HMDB0031010
     RDKit          3D
Glycerol 1,2-dioctacosanoate
180179  0  0  0  0  0  0  0  0999 V2000
  -19.7566   -1.6325   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7190   -1.1757   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1450    0.2373   -2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1529    1.3028   -2.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0893    1.4940   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6112    1.8072    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6142    2.1569    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5258    1.2743    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8397   -0.0587    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5947   -0.7713    2.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5597   -1.0152    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9958   -1.8953    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9660   -2.1281   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4953   -1.0334   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8292    0.1767   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5274    0.1500   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2764   -0.5679    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7982   -0.2197    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3689   -0.8892    2.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0351   -0.5212    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7980   -0.7707    2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5516   -0.2015    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699    1.3000    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3966    1.7993   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691    1.6103   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    2.4092   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    2.3601   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139    1.0015   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    0.0085   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    0.7888   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -0.2219   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -0.8035   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -1.7386    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -2.5293    1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    0.1378    0.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    0.2688    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -0.5643   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    1.2952    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072    1.4667    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.2789    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173    0.5675    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5240    0.9043   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    1.1937   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264    0.0296   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190   -1.2092   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616   -2.3750   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132   -2.6944   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4844   -3.9189    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324   -3.8162   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6643   -2.6814   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8700   -2.7397   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9065   -1.7118   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4183   -0.3107   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5103    0.7083   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1227    0.6170    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2456    1.6372    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3405    1.4000   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4220    2.4338   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5466    2.2805   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2014    0.9245   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7851    0.7108    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8304    1.7586    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4371    1.5575    1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1074    0.2180    2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9573   -1.0873   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7427   -1.5769   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9790   -2.7166   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6180   -1.8610   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2743   -1.4483   -3.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7601    0.3481   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9457    0.3726   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6953    2.2931   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5797    1.1946   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5161    2.4303   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2922    0.7140   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3899    1.0881    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2388    2.7575   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1286    3.1330    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2118    2.4998    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8985    1.8454    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8511    1.0586    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3285   -0.7468    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4748    0.0757    2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8707   -1.7586    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1688   -0.1876    3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7224   -1.5669    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1474   -0.0891    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3631   -2.8851    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8829   -1.4034   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0858   -2.6636   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4161   -2.9624   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8059   -1.5152   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3534   -0.7085   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5754    0.7349   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4585    0.9955   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6975   -0.1595   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2339    1.2369   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8743   -0.1000    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3469   -1.6442    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7473    0.8834    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2114   -0.4927    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5318   -2.0070    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1370   -0.5826    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1003    0.5604    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9064   -1.0568    3.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9170   -0.5915    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7249   -1.9089    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9899   -0.7620   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163   -0.3715    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524    1.7041    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9397    1.8092    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0416    1.2520   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6055    2.8879   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8970    2.0161   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    2.0197    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    3.4713   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757    2.7501   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    3.0350   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -1.1009   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.1100   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -1.4617   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.2227    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -2.4274   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -3.1102    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    0.9824    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    2.3058    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    1.9231   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    2.2826    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    0.0583    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.5873    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185    1.3945    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -0.3220    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    0.0411   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    1.8049   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3473    2.0676   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9275    1.5253   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8118    0.2895   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8974   -0.1107    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816   -1.0496   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487   -1.5410   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2229   -2.1200   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840   -3.2784   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6758   -2.9148    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494   -1.8223    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9312   -4.8263   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854   -4.1823    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4568   -3.7162   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2815   -4.7949   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1467   -1.7145   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9767   -2.7509    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3314   -3.7666   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4956   -2.6568   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3208   -1.8424    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7560   -1.8584   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9151   -0.1746   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6614   -0.1168   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2293    0.5448   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0470    1.7099   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3496    0.8610    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5055   -0.3901    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9072    2.6737    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6754    1.4727    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9842    1.5180   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8068    0.4011   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8673    2.3886    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0359    3.4682   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2849    3.0978   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0491    2.3781   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0130    0.8744   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4672    0.1281   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2958   -0.2795    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0009    0.7201    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4001    2.7689    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6498    1.7054   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2253    2.3398    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6640    1.6741    2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4291   -0.1071    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4177   -0.5046    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0346    0.3038    2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031010 (Glycerol 1,2-dioctacosanoate)

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     -35.777 -20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.910 -19.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -34.444 -19.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.576 -20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -33.110 -20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.242 -19.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -31.776 -19.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.909 -20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -30.443 -20.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.575 -19.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -29.109 -19.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.241 -20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -27.775 -20.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.908 -19.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -26.442 -19.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.574 -20.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -25.108 -20.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.240 -19.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -23.774 -19.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.907 -20.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -22.441 -20.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.573 -19.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.107 -19.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.239 -20.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -19.773 -20.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.906 -19.235   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.439 -19.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.572 -20.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -17.106 -20.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.238 -19.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -15.772 -19.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.905 -20.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.438 -20.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.571 -19.235   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.105 -19.235   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.237 -20.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.771 -20.005   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.904 -19.235   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.437 -19.235   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.570 -20.005   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.104 -20.005   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.236 -19.235   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.770 -19.235   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.903 -20.005   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.436 -20.005   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.569 -19.235   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.103 -19.235   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.235 -20.005   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.769 -20.005   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.901 -19.235   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.435 -19.235   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.568 -20.005   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.102 -20.005   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.234 -19.235   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.233 -21.545   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.899 -19.235   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.233 -20.005   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.232 -19.235   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.900 -20.005   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.567 -22.315   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.232 -17.695   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.900 -21.545   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.566 -20.005   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.567 -19.235   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   39                                                       
CONECT   38   36   40                                                       
CONECT   39   37   41                                                       
CONECT   40   38   42                                                       
CONECT   41   39   43                                                       
CONECT   42   40   44                                                       
CONECT   43   41   45                                                       
CONECT   44   42   46                                                       
CONECT   45   43   47                                                       
CONECT   46   44   48                                                       
CONECT   47   45   49                                                       
CONECT   48   46   50                                                       
CONECT   49   47   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   53                                                       
CONECT   52   50   54                                                       
CONECT   53   51   58                                                       
CONECT   54   52   59                                                       
CONECT   55   57   60                                                       
CONECT   56   57   63                                                       
CONECT   57   55   56   64                                                  
CONECT   58   53   61   63                                                  
CONECT   59   54   62   64                                                  
CONECT   60   55                                                            
CONECT   61   58                                                            
CONECT   62   59                                                            
CONECT   63   56   58                                                       
CONECT   64   57   59                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  126    0
END
Download

3D PDB for HMDB0031010 (Glycerol 1,2-dioctacosanoate)

COMPND    HMDB0031010
HETATM    1  C1  UNL     1     -19.757  -1.633  -1.235  1.00  0.00           C  
HETATM    2  C2  UNL     1     -20.719  -1.176  -2.286  1.00  0.00           C  
HETATM    3  C3  UNL     1     -21.145   0.237  -2.242  1.00  0.00           C  
HETATM    4  C4  UNL     1     -20.153   1.303  -2.391  1.00  0.00           C  
HETATM    5  C5  UNL     1     -19.089   1.494  -1.368  1.00  0.00           C  
HETATM    6  C6  UNL     1     -19.611   1.807   0.003  1.00  0.00           C  
HETATM    7  C7  UNL     1     -18.614   2.157   1.025  1.00  0.00           C  
HETATM    8  C8  UNL     1     -17.526   1.274   1.430  1.00  0.00           C  
HETATM    9  C9  UNL     1     -17.840  -0.059   2.013  1.00  0.00           C  
HETATM   10  C10 UNL     1     -16.595  -0.771   2.490  1.00  0.00           C  
HETATM   11  C11 UNL     1     -15.560  -1.015   1.432  1.00  0.00           C  
HETATM   12  C12 UNL     1     -15.996  -1.895   0.313  1.00  0.00           C  
HETATM   13  C13 UNL     1     -14.966  -2.128  -0.725  1.00  0.00           C  
HETATM   14  C14 UNL     1     -14.495  -1.033  -1.556  1.00  0.00           C  
HETATM   15  C15 UNL     1     -13.829   0.177  -1.148  1.00  0.00           C  
HETATM   16  C16 UNL     1     -12.527   0.150  -0.504  1.00  0.00           C  
HETATM   17  C17 UNL     1     -12.276  -0.568   0.771  1.00  0.00           C  
HETATM   18  C18 UNL     1     -10.798  -0.220   1.140  1.00  0.00           C  
HETATM   19  C19 UNL     1     -10.369  -0.889   2.397  1.00  0.00           C  
HETATM   20  C20 UNL     1      -9.035  -0.521   2.871  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.798  -0.771   2.142  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.552  -0.201   0.804  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.670   1.300   0.697  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.397   1.799  -0.683  1.00  0.00           C  
HETATM   25  C25 UNL     1      -5.969   1.610  -1.140  1.00  0.00           C  
HETATM   26  C26 UNL     1      -5.028   2.409  -0.268  1.00  0.00           C  
HETATM   27  C27 UNL     1      -3.630   2.360  -0.727  1.00  0.00           C  
HETATM   28  C28 UNL     1      -3.014   1.002  -0.710  1.00  0.00           C  
HETATM   29  O1  UNL     1      -3.599   0.008  -0.199  1.00  0.00           O  
HETATM   30  O2  UNL     1      -1.784   0.789  -1.254  1.00  0.00           O  
HETATM   31  C29 UNL     1      -0.922  -0.222  -1.408  1.00  0.00           C  
HETATM   32  C30 UNL     1      -0.196  -0.803  -0.225  1.00  0.00           C  
HETATM   33  C31 UNL     1      -1.009  -1.739   0.578  1.00  0.00           C  
HETATM   34  O3  UNL     1      -0.172  -2.529   1.409  1.00  0.00           O  
HETATM   35  O4  UNL     1       0.559   0.138   0.469  1.00  0.00           O  
HETATM   36  C32 UNL     1       1.947   0.269   0.402  1.00  0.00           C  
HETATM   37  O5  UNL     1       2.514  -0.564  -0.380  1.00  0.00           O  
HETATM   38  C33 UNL     1       2.660   1.295   1.177  1.00  0.00           C  
HETATM   39  C34 UNL     1       4.107   1.467   0.838  1.00  0.00           C  
HETATM   40  C35 UNL     1       4.961   0.279   1.064  1.00  0.00           C  
HETATM   41  C36 UNL     1       6.417   0.567   0.704  1.00  0.00           C  
HETATM   42  C37 UNL     1       6.524   0.904  -0.740  1.00  0.00           C  
HETATM   43  C38 UNL     1       7.916   1.194  -1.180  1.00  0.00           C  
HETATM   44  C39 UNL     1       8.826   0.030  -0.945  1.00  0.00           C  
HETATM   45  C40 UNL     1       8.319  -1.209  -1.609  1.00  0.00           C  
HETATM   46  C41 UNL     1       9.262  -2.375  -1.462  1.00  0.00           C  
HETATM   47  C42 UNL     1       9.613  -2.694  -0.046  1.00  0.00           C  
HETATM   48  C43 UNL     1      10.484  -3.919   0.045  1.00  0.00           C  
HETATM   49  C44 UNL     1      11.732  -3.816  -0.748  1.00  0.00           C  
HETATM   50  C45 UNL     1      12.664  -2.681  -0.362  1.00  0.00           C  
HETATM   51  C46 UNL     1      13.870  -2.740  -1.280  1.00  0.00           C  
HETATM   52  C47 UNL     1      14.907  -1.712  -1.030  1.00  0.00           C  
HETATM   53  C48 UNL     1      14.418  -0.311  -1.178  1.00  0.00           C  
HETATM   54  C49 UNL     1      15.510   0.708  -0.988  1.00  0.00           C  
HETATM   55  C50 UNL     1      16.123   0.617   0.361  1.00  0.00           C  
HETATM   56  C51 UNL     1      17.246   1.637   0.547  1.00  0.00           C  
HETATM   57  C52 UNL     1      18.340   1.400  -0.474  1.00  0.00           C  
HETATM   58  C53 UNL     1      19.422   2.434  -0.251  1.00  0.00           C  
HETATM   59  C54 UNL     1      20.547   2.281  -1.247  1.00  0.00           C  
HETATM   60  C55 UNL     1      21.201   0.924  -1.152  1.00  0.00           C  
HETATM   61  C56 UNL     1      21.785   0.711   0.219  1.00  0.00           C  
HETATM   62  C57 UNL     1      22.830   1.759   0.529  1.00  0.00           C  
HETATM   63  C58 UNL     1      23.437   1.558   1.891  1.00  0.00           C  
HETATM   64  C59 UNL     1      24.107   0.218   2.002  1.00  0.00           C  
HETATM   65  H1  UNL     1     -19.957  -1.087  -0.317  1.00  0.00           H  
HETATM   66  H2  UNL     1     -18.743  -1.577  -1.636  1.00  0.00           H  
HETATM   67  H3  UNL     1     -19.979  -2.717  -0.987  1.00  0.00           H  
HETATM   68  H4  UNL     1     -21.618  -1.861  -2.227  1.00  0.00           H  
HETATM   69  H5  UNL     1     -20.274  -1.448  -3.286  1.00  0.00           H  
HETATM   70  H6  UNL     1     -21.760   0.348  -1.293  1.00  0.00           H  
HETATM   71  H7  UNL     1     -21.946   0.373  -3.040  1.00  0.00           H  
HETATM   72  H8  UNL     1     -20.695   2.293  -2.486  1.00  0.00           H  
HETATM   73  H9  UNL     1     -19.580   1.195  -3.384  1.00  0.00           H  
HETATM   74  H10 UNL     1     -18.516   2.430  -1.679  1.00  0.00           H  
HETATM   75  H11 UNL     1     -18.292   0.714  -1.379  1.00  0.00           H  
HETATM   76  H12 UNL     1     -20.390   1.088   0.360  1.00  0.00           H  
HETATM   77  H13 UNL     1     -20.239   2.757  -0.150  1.00  0.00           H  
HETATM   78  H14 UNL     1     -18.129   3.133   0.659  1.00  0.00           H  
HETATM   79  H15 UNL     1     -19.212   2.500   1.941  1.00  0.00           H  
HETATM   80  H16 UNL     1     -16.898   1.845   2.191  1.00  0.00           H  
HETATM   81  H17 UNL     1     -16.851   1.059   0.531  1.00  0.00           H  
HETATM   82  H18 UNL     1     -18.328  -0.747   1.303  1.00  0.00           H  
HETATM   83  H19 UNL     1     -18.475   0.076   2.942  1.00  0.00           H  
HETATM   84  H20 UNL     1     -16.871  -1.759   2.929  1.00  0.00           H  
HETATM   85  H21 UNL     1     -16.169  -0.188   3.344  1.00  0.00           H  
HETATM   86  H22 UNL     1     -14.722  -1.567   1.983  1.00  0.00           H  
HETATM   87  H23 UNL     1     -15.147  -0.089   1.037  1.00  0.00           H  
HETATM   88  H24 UNL     1     -16.363  -2.885   0.700  1.00  0.00           H  
HETATM   89  H25 UNL     1     -16.883  -1.403  -0.218  1.00  0.00           H  
HETATM   90  H26 UNL     1     -14.086  -2.664  -0.278  1.00  0.00           H  
HETATM   91  H27 UNL     1     -15.416  -2.962  -1.408  1.00  0.00           H  
HETATM   92  H28 UNL     1     -13.806  -1.515  -2.377  1.00  0.00           H  
HETATM   93  H29 UNL     1     -15.353  -0.708  -2.289  1.00  0.00           H  
HETATM   94  H30 UNL     1     -13.575   0.735  -2.193  1.00  0.00           H  
HETATM   95  H31 UNL     1     -14.459   0.995  -0.687  1.00  0.00           H  
HETATM   96  H32 UNL     1     -11.697  -0.159  -1.260  1.00  0.00           H  
HETATM   97  H33 UNL     1     -12.234   1.237  -0.295  1.00  0.00           H  
HETATM   98  H34 UNL     1     -12.874  -0.100   1.584  1.00  0.00           H  
HETATM   99  H35 UNL     1     -12.347  -1.644   0.775  1.00  0.00           H  
HETATM  100  H36 UNL     1     -10.747   0.883   1.295  1.00  0.00           H  
HETATM  101  H37 UNL     1     -10.211  -0.493   0.288  1.00  0.00           H  
HETATM  102  H38 UNL     1     -10.532  -2.007   2.350  1.00  0.00           H  
HETATM  103  H39 UNL     1     -11.137  -0.583   3.183  1.00  0.00           H  
HETATM  104  H40 UNL     1      -9.100   0.560   3.247  1.00  0.00           H  
HETATM  105  H41 UNL     1      -8.906  -1.057   3.886  1.00  0.00           H  
HETATM  106  H42 UNL     1      -6.917  -0.592   2.834  1.00  0.00           H  
HETATM  107  H43 UNL     1      -7.725  -1.909   2.008  1.00  0.00           H  
HETATM  108  H44 UNL     1      -7.990  -0.762  -0.032  1.00  0.00           H  
HETATM  109  H45 UNL     1      -6.416  -0.371   0.625  1.00  0.00           H  
HETATM  110  H46 UNL     1      -8.652   1.704   1.002  1.00  0.00           H  
HETATM  111  H47 UNL     1      -6.940   1.809   1.372  1.00  0.00           H  
HETATM  112  H48 UNL     1      -8.042   1.252  -1.433  1.00  0.00           H  
HETATM  113  H49 UNL     1      -7.605   2.888  -0.730  1.00  0.00           H  
HETATM  114  H50 UNL     1      -5.667   0.554  -1.130  1.00  0.00           H  
HETATM  115  H51 UNL     1      -5.897   2.016  -2.168  1.00  0.00           H  
HETATM  116  H52 UNL     1      -5.036   2.020   0.795  1.00  0.00           H  
HETATM  117  H53 UNL     1      -5.368   3.471  -0.285  1.00  0.00           H  
HETATM  118  H54 UNL     1      -3.576   2.750  -1.775  1.00  0.00           H  
HETATM  119  H55 UNL     1      -2.965   3.035  -0.110  1.00  0.00           H  
HETATM  120  H56 UNL     1      -1.397  -1.101  -1.969  1.00  0.00           H  
HETATM  121  H57 UNL     1      -0.145   0.110  -2.188  1.00  0.00           H  
HETATM  122  H58 UNL     1       0.614  -1.462  -0.750  1.00  0.00           H  
HETATM  123  H59 UNL     1      -1.763  -1.223   1.242  1.00  0.00           H  
HETATM  124  H60 UNL     1      -1.573  -2.427  -0.075  1.00  0.00           H  
HETATM  125  H61 UNL     1       0.404  -3.110   0.854  1.00  0.00           H  
HETATM  126  H62 UNL     1       2.619   0.982   2.252  1.00  0.00           H  
HETATM  127  H63 UNL     1       2.160   2.306   1.082  1.00  0.00           H  
HETATM  128  H64 UNL     1       4.204   1.923  -0.183  1.00  0.00           H  
HETATM  129  H65 UNL     1       4.513   2.283   1.522  1.00  0.00           H  
HETATM  130  H66 UNL     1       4.986   0.058   2.157  1.00  0.00           H  
HETATM  131  H67 UNL     1       4.593  -0.587   0.480  1.00  0.00           H  
HETATM  132  H68 UNL     1       6.818   1.395   1.328  1.00  0.00           H  
HETATM  133  H69 UNL     1       7.039  -0.322   0.952  1.00  0.00           H  
HETATM  134  H70 UNL     1       6.096   0.041  -1.314  1.00  0.00           H  
HETATM  135  H71 UNL     1       5.893   1.805  -0.954  1.00  0.00           H  
HETATM  136  H72 UNL     1       8.347   2.068  -0.599  1.00  0.00           H  
HETATM  137  H73 UNL     1       7.927   1.525  -2.244  1.00  0.00           H  
HETATM  138  H74 UNL     1       9.812   0.289  -1.384  1.00  0.00           H  
HETATM  139  H75 UNL     1       8.897  -0.111   0.162  1.00  0.00           H  
HETATM  140  H76 UNL     1       8.082  -1.050  -2.682  1.00  0.00           H  
HETATM  141  H77 UNL     1       7.349  -1.541  -1.158  1.00  0.00           H  
HETATM  142  H78 UNL     1      10.223  -2.120  -2.004  1.00  0.00           H  
HETATM  143  H79 UNL     1       8.884  -3.278  -1.987  1.00  0.00           H  
HETATM  144  H80 UNL     1       8.676  -2.915   0.509  1.00  0.00           H  
HETATM  145  H81 UNL     1      10.149  -1.822   0.375  1.00  0.00           H  
HETATM  146  H82 UNL     1       9.931  -4.826  -0.351  1.00  0.00           H  
HETATM  147  H83 UNL     1      10.685  -4.182   1.113  1.00  0.00           H  
HETATM  148  H84 UNL     1      11.457  -3.716  -1.821  1.00  0.00           H  
HETATM  149  H85 UNL     1      12.281  -4.795  -0.636  1.00  0.00           H  
HETATM  150  H86 UNL     1      12.147  -1.714  -0.495  1.00  0.00           H  
HETATM  151  H87 UNL     1      12.977  -2.751   0.692  1.00  0.00           H  
HETATM  152  H88 UNL     1      14.331  -3.767  -1.231  1.00  0.00           H  
HETATM  153  H89 UNL     1      13.496  -2.657  -2.327  1.00  0.00           H  
HETATM  154  H90 UNL     1      15.321  -1.842   0.014  1.00  0.00           H  
HETATM  155  H91 UNL     1      15.756  -1.858  -1.759  1.00  0.00           H  
HETATM  156  H92 UNL     1      13.915  -0.175  -2.164  1.00  0.00           H  
HETATM  157  H93 UNL     1      13.661  -0.117  -0.380  1.00  0.00           H  
HETATM  158  H94 UNL     1      16.229   0.545  -1.819  1.00  0.00           H  
HETATM  159  H95 UNL     1      15.047   1.710  -1.188  1.00  0.00           H  
HETATM  160  H96 UNL     1      15.350   0.861   1.116  1.00  0.00           H  
HETATM  161  H97 UNL     1      16.505  -0.390   0.608  1.00  0.00           H  
HETATM  162  H98 UNL     1      16.907   2.674   0.483  1.00  0.00           H  
HETATM  163  H99 UNL     1      17.675   1.473   1.554  1.00  0.00           H  
HETATM  164  HA0 UNL     1      17.984   1.518  -1.506  1.00  0.00           H  
HETATM  165  HA1 UNL     1      18.807   0.401  -0.288  1.00  0.00           H  
HETATM  166  HA2 UNL     1      19.867   2.389   0.758  1.00  0.00           H  
HETATM  167  HA3 UNL     1      19.036   3.468  -0.361  1.00  0.00           H  
HETATM  168  HA4 UNL     1      21.285   3.098  -1.154  1.00  0.00           H  
HETATM  169  HA5 UNL     1      20.049   2.378  -2.259  1.00  0.00           H  
HETATM  170  HA6 UNL     1      22.013   0.874  -1.915  1.00  0.00           H  
HETATM  171  HA7 UNL     1      20.467   0.128  -1.366  1.00  0.00           H  
HETATM  172  HA8 UNL     1      22.296  -0.279   0.214  1.00  0.00           H  
HETATM  173  HA9 UNL     1      21.001   0.720   0.978  1.00  0.00           H  
HETATM  174  HB0 UNL     1      22.400   2.769   0.496  1.00  0.00           H  
HETATM  175  HB1 UNL     1      23.650   1.705  -0.239  1.00  0.00           H  
HETATM  176  HB2 UNL     1      24.225   2.340   2.038  1.00  0.00           H  
HETATM  177  HB3 UNL     1      22.664   1.674   2.686  1.00  0.00           H  
HETATM  178  HB4 UNL     1      24.429  -0.107   0.991  1.00  0.00           H  
HETATM  179  HB5 UNL     1      23.418  -0.505   2.488  1.00  0.00           H  
HETATM  180  HB6 UNL     1      25.035   0.304   2.632  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8   78   79
CONECT    8    9   80   81
CONECT    9   10   82   83
CONECT   10   11   84   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   94   95
CONECT   16   17   96   97
CONECT   17   18   98   99
CONECT   18   19  100  101
CONECT   19   20  102  103
CONECT   20   21  104  105
CONECT   21   22  106  107
CONECT   22   23  108  109
CONECT   23   24  110  111
CONECT   24   25  112  113
CONECT   25   26  114  115
CONECT   26   27  116  117
CONECT   27   28  118  119
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32  120  121
CONECT   32   33   35  122
CONECT   33   34  123  124
CONECT   34  125
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39  126  127
CONECT   39   40  128  129
CONECT   40   41  130  131
CONECT   41   42  132  133
CONECT   42   43  134  135
CONECT   43   44  136  137
CONECT   44   45  138  139
CONECT   45   46  140  141
CONECT   46   47  142  143
CONECT   47   48  144  145
CONECT   48   49  146  147
CONECT   49   50  148  149
CONECT   50   51  150  151
CONECT   51   52  152  153
CONECT   52   53  154  155
CONECT   53   54  156  157
CONECT   54   55  158  159
CONECT   55   56  160  161
CONECT   56   57  162  163
CONECT   57   58  164  165
CONECT   58   59  166  167
CONECT   59   60  168  169
CONECT   60   61  170  171
CONECT   61   62  172  173
CONECT   62   63  174  175
CONECT   63   64  176  177
CONECT   64  178  179  180
END
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SMILES for HMDB0031010 (Glycerol 1,2-dioctacosanoate)

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
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INCHI for HMDB0031010 (Glycerol 1,2-dioctacosanoate)

InChI=1S/C59H116O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-58(61)63-56-57(55-60)64-59(62)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57,60H,3-56H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Glycerol 1,2-dioctacosanoic acidGenerator
1,2-Di-O-octacosanoylglycerolHMDB
a,b-DimontanylglycerolHMDB
Octacosanoic acid 1-(hydroxymethyl)-1,2-ethanediyl esterHMDB
1-Hydroxy-3-(octacosanoyloxy)propan-2-yl octacosanoic acidGenerator
Chemical FormulaC59H116O5
Average Molecular Weight905.5493
Monoisotopic Molecular Weight904.882276822
IUPAC Name1-hydroxy-3-(octacosanoyloxy)propan-2-yl octacosanoate
Traditional Name1-hydroxy-3-(octacosanoyloxy)propan-2-yl octacosanoate
CAS Registry Number52363-45-8
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H116O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-58(61)63-56-57(55-60)64-59(62)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57,60H,3-56H2,1-2H3
InChI KeyYFICNBBIYKTBLK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Point82 - 82.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.6e-21 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.85ALOGPS
logP22.67ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity278.12 m³·mol⁻¹ChemAxon
Polarizability127.46 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]+334.44231661259
DarkChem[M-H]-315.44731661259
DeepCCS[M+H]+314.82130932474
DeepCCS[M-H]-312.42530932474
DeepCCS[M-2H]-345.30830932474
DeepCCS[M+Na]+320.73330932474
AllCCS[M+H]+322.932859911
AllCCS[M+H-H2O]+322.732859911
AllCCS[M+NH4]+323.032859911
AllCCS[M+Na]+323.032859911
AllCCS[M-H]-254.032859911
AllCCS[M+Na-2H]-255.732859911
AllCCS[M+HCOO]-257.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 10V, Positive-QTOFsplash10-00di-0000000009-29325c7e1b6505dc2d272017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 20V, Positive-QTOFsplash10-001r-0000900063-792f756571ec4a1cf8122017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 40V, Positive-QTOFsplash10-0089-0000900017-83ee661d8010a101bfa22017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 10V, Positive-QTOFsplash10-053r-1000900012-303dd30c30bfacab17602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 20V, Positive-QTOFsplash10-0a59-2101900000-d14cc03dda0210afaf202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 40V, Positive-QTOFsplash10-0a4l-9100200000-b26c88c4dea1af589a112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 10V, Positive-QTOFsplash10-00di-0000000009-cefd8d2da4b91e2fd10c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 20V, Positive-QTOFsplash10-001r-0000900063-71977b394ebe10d13a2e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 40V, Positive-QTOFsplash10-0089-0000900017-8fe90d4e637bec96982a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 10V, Negative-QTOFsplash10-0uka-2000900005-f44d88cd38bb14dfc2682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 20V, Negative-QTOFsplash10-00di-1000900000-e95760cd20bdb805f9792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 40V, Negative-QTOFsplash10-00di-4101900000-ca951ddbcaec5b082b7b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 10V, Positive-QTOFsplash10-004i-0000000009-92e68f2fab567915cb1f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 20V, Positive-QTOFsplash10-004i-0000000009-92e68f2fab567915cb1f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol 1,2-dioctacosanoate 40V, Positive-QTOFsplash10-0udi-0000190001-c5f8d5ba2a8953ea1fe82021-09-25Wishart 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 IDFDB002999
KNApSAcK IDC00057422
Chemspider ID14129245
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19421331
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1824181
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.