Hmdb loader

Showing metabocard for DG(11M5/13D5/0:0) (HMDB0116400)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (131)transporters (1) Show 132 proteinsXML
enzymes (131)transporters (1) Show 132 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 08:02:20 UTC
Update Date2022-11-30 19:26:35 UTC
HMDB IDHMDB0116400
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(11M5/13D5/0:0)
DescriptionDiglycerides (DGs) are also known as diacylglycerols or diacylglycerides, meaning that they are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. DG(11M5/13D5/0:0), in particular, consists of one chain of 11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid at the C-1 position and one chain of 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoic acid at the C-2 position. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Diacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections.
Structure
Data?1563873711
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0116400 (DG(11M5/13D5/0:0))


  Mrv1652309091710022D          

 56 57  0  0  1  0            999 V2000
   12.0161  -10.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9110   -9.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2800  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7015   -6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9459   -7.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8366  -10.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0905   -9.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3215   -9.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7550   -9.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1859   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4715   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9004   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7570   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3255   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0399   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6110   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6149   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7544   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0425   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3293   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4689   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3281   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1420   -9.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9345   -9.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1820   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0438   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1833   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6136   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6269   -9.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4676   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5989   -8.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7583   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8978   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.3660   -7.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5590   -7.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4474   -9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7557   -8.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7531   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7785   -8.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4728   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6123   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1846   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4702  -10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6123   -7.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1846   -9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3268   -8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994   -8.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4702   -8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  0  0  0  0
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 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
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 35 29  1  0  0  0  0
 39  3  1  0  0  0  0
 39 36  1  0  0  0  0
 40  4  1  0  0  0  0
 41  5  1  0  0  0  0
 41 40  1  0  0  0  0
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 45 32  1  0  0  0  0
 45 40  2  0  0  0  0
 46 33  1  0  0  0  0
 46 41  2  0  0  0  0
 47 34  1  0  0  0  0
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 43 54  1  6  0  0  0
 54 48  1  0  0  0  0
 55 45  1  0  0  0  0
 55 46  1  0  0  0  0
 43 56  1  6  0  0  0
M  END
Download

3D MOL for HMDB0116400 (DG(11M5/13D5/0:0))

HMDB0116400
     RDKit          3D
DG(11M5/13D5/0:0)
137138  0  0  0  0  0  0  0  0999 V2000
   20.4428   -1.2464    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2689   -0.8852    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0317   -0.7297    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8751   -0.3759    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5940   -0.2017    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574    0.1493    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1216    1.4299    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9998    1.3430   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    2.5202   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7230    0.0303   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703   -0.6845   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045   -0.8014   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515    0.4374   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664    1.1445   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    2.4023   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    2.1538   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    1.2374   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    1.0428   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    2.3483   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    2.1516    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    1.2470   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    1.7472   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.0843    0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.9631   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -0.7175   -0.3328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8280   -0.8378    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -2.0904    1.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -1.7736   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -1.5989   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -0.4342   -2.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1172    0.0777    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869    0.5030    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5881    0.3165    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5466    0.7810   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9886    0.6414    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4671    1.3513    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9417    1.0681    1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9626    1.8293    1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0948    1.2051    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4917    1.6693    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1846    1.1587    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5022    1.5762   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2271    1.0404   -2.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6458    1.5201   -2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.7326   -1.1716    2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4257   -0.1524    2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6576   -1.3814    2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6214   -0.6580   -0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4169   -0.5738    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3822   -1.1148    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3259   -2.2777    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5252    0.0939    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1457   -1.6723   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1761    0.1308    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8490   -1.6482    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7618   -1.1840   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0643    0.5889   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7547    0.5185    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146   -1.2003    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    2.3426    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387    2.8399   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1544    2.3010   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0743    3.3910   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041   -1.7263   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5025   -0.1759   -2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6516   -1.2742    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338   -1.5685   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670    0.1401    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2545    1.0934    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0170    1.3879   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978    0.4361   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890    3.1148   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144    2.8596   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451    1.7112    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259    3.1537   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    1.7400   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    0.2605   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.6062    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    0.2589   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.0183    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    2.8928   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    3.1054    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    1.6595    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -0.9278   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -2.0110   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1958   -0.1225    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -2.0851    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3211   -4.6734   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -4.2896   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -3.2459   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0116400 (DG(11M5/13D5/0:0))


  Mrv1652309091710022D          

 56 57  0  0  1  0            999 V2000
   12.0161  -10.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9110   -9.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2800  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.0438   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 56  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0116400

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-14-15-18-22-28-34-47(50)52-38-43(37-49)54-48(51)35-29-23-19-13-11-10-12-17-21-27-33-46-41(5)40(4)45(55-46)32-25-9-7-2/h36,43,49H,6-35,37-38H2,1-5H3/t43-/m0/s1

> <INCHI_KEY>
BSNMUZLISXSAFB-QLKFWGTOSA-N

> <FORMULA>
C48H82O7

> <MOLECULAR_WEIGHT>
771.177

> <EXACT_MASS>
770.60605498

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.84650462502296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

> <ALOGPS_LOGP>
9.03

> <JCHEM_LOGP>
15.063811699333328

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3205630365580587

> <JCHEM_POLAR_SURFACE_AREA>
99.11

> <JCHEM_REFRACTIVITY>
227.44970000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0116400 (DG(11M5/13D5/0:0))

HMDB0116400
     RDKit          3D
DG(11M5/13D5/0:0)
137138  0  0  0  0  0  0  0  0999 V2000
   20.4428   -1.2464    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2689   -0.8852    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0317   -0.7297    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8751   -0.3759    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5940   -0.2017    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574    0.1493    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1216    1.4299    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9998    1.3430   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    2.5202   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7230    0.0303   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703   -0.6845   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045   -0.8014   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515    0.4374   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4185    2.4023   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    2.1538   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    1.2374   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    1.0428   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    2.3483   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    2.1516    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    1.2470   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    1.7472   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.0843    0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.9631   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0116400 (DG(11M5/13D5/0:0))

HEADER    PROTEIN                                 09-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-17         0                                  
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HETATM   52  O   UNK     0      47.277 -16.568   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      29.866 -15.941   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      51.278 -15.798   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      71.356 -16.424   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0      48.610 -17.338   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6    1    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   24                                                       
CONECT    9    7   25                                                       
CONECT   10   11   12                                                       
CONECT   11   10   13                                                       
CONECT   12   10   17                                                       
CONECT   13   11   19                                                       
CONECT   14   15   16                                                       
CONECT   15   14   18                                                       
CONECT   16   14   20                                                       
CONECT   17   12   21                                                       
CONECT   18   15   22                                                       
CONECT   19   13   23                                                       
CONECT   20   16   26                                                       
CONECT   21   17   27                                                       
CONECT   22   18   28                                                       
CONECT   23   19   29                                                       
CONECT   24    8   30                                                       
CONECT   25    9   32                                                       
CONECT   26   20   31                                                       
CONECT   27   21   33                                                       
CONECT   28   22   34                                                       
CONECT   29   23   35                                                       
CONECT   30   24   42                                                       
CONECT   31   26   44                                                       
CONECT   32   25   45                                                       
CONECT   33   27   46                                                       
CONECT   34   28   47                                                       
CONECT   35   29   48                                                       
CONECT   36   39   42                                                       
CONECT   37   43   49                                                       
CONECT   38   43   52                                                       
CONECT   39    3   36   44                                                  
CONECT   40    4   41   45                                                  
CONECT   41    5   40   46                                                  
CONECT   42   30   36   53                                                  
CONECT   43   37   38   54   56                                             
CONECT   44   31   39   53                                                  
CONECT   45   32   40   55                                                  
CONECT   46   33   41   55                                                  
CONECT   47   34   50   52                                                  
CONECT   48   35   51   54                                                  
CONECT   49   37                                                            
CONECT   50   47                                                            
CONECT   51   48                                                            
CONECT   52   38   47                                                       
CONECT   53   42   44                                                       
CONECT   54   43   48                                                       
CONECT   55   45   46                                                       
CONECT   56   43                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END
Download

3D PDB for HMDB0116400 (DG(11M5/13D5/0:0))

COMPND    HMDB0116400
HETATM    1  C1  UNL     1      20.443  -1.246   1.453  1.00  0.00           C  
HETATM    2  C2  UNL     1      19.269  -0.885   0.557  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.032  -0.730   1.396  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.875  -0.376   0.484  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.594  -0.202   1.298  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.457   0.149   0.409  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.122   1.430   0.072  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.000   1.343  -0.780  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.354   2.520  -1.412  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.723   0.030  -0.906  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.670  -0.685  -1.655  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.405  -0.801  -0.917  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.652   0.437  -0.604  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.166   1.144  -1.857  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.418   2.402  -1.542  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.184   2.154  -0.699  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.210   1.237  -1.384  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.999   1.043  -0.514  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.326   2.348  -0.271  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.075   2.152   0.572  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.112   1.247  -0.108  1.00  0.00           C  
HETATM   22  O1  UNL     1       1.367   1.747  -0.995  1.00  0.00           O  
HETATM   23  O2  UNL     1       1.970  -0.084   0.149  1.00  0.00           O  
HETATM   24  C22 UNL     1       1.106  -0.963  -0.452  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.366  -0.717  -0.333  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.828  -0.838   1.111  1.00  0.00           C  
HETATM   27  O3  UNL     1      -0.506  -2.090   1.635  1.00  0.00           O  
HETATM   28  O4  UNL     1      -1.020  -1.774  -1.057  1.00  0.00           O  
HETATM   29  C25 UNL     1      -1.900  -1.599  -2.078  1.00  0.00           C  
HETATM   30  O5  UNL     1      -2.213  -0.434  -2.432  1.00  0.00           O  
HETATM   31  C26 UNL     1      -2.493  -2.743  -2.789  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.948  -3.839  -1.911  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.052  -3.526  -0.998  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.891  -2.444   0.007  1.00  0.00           C  
HETATM   35  C30 UNL     1      -5.181  -2.374   0.810  1.00  0.00           C  
HETATM   36  C31 UNL     1      -5.239  -1.340   1.853  1.00  0.00           C  
HETATM   37  C32 UNL     1      -5.117   0.078   1.430  1.00  0.00           C  
HETATM   38  C33 UNL     1      -6.187   0.503   0.452  1.00  0.00           C  
HETATM   39  C34 UNL     1      -7.588   0.317   0.994  1.00  0.00           C  
HETATM   40  C35 UNL     1      -8.547   0.781  -0.050  1.00  0.00           C  
HETATM   41  C36 UNL     1      -9.989   0.641   0.280  1.00  0.00           C  
HETATM   42  C37 UNL     1     -10.467   1.351   1.496  1.00  0.00           C  
HETATM   43  C38 UNL     1     -11.942   1.068   1.602  1.00  0.00           C  
HETATM   44  O6  UNL     1     -12.963   1.829   1.358  1.00  0.00           O  
HETATM   45  C39 UNL     1     -14.095   1.205   1.574  1.00  0.00           C  
HETATM   46  C40 UNL     1     -15.492   1.669   1.433  1.00  0.00           C  
HETATM   47  C41 UNL     1     -16.185   1.159   0.217  1.00  0.00           C  
HETATM   48  C42 UNL     1     -15.502   1.576  -1.066  1.00  0.00           C  
HETATM   49  C43 UNL     1     -16.227   1.040  -2.282  1.00  0.00           C  
HETATM   50  C44 UNL     1     -17.646   1.520  -2.381  1.00  0.00           C  
HETATM   51  C45 UNL     1     -13.799  -0.087   2.000  1.00  0.00           C  
HETATM   52  C46 UNL     1     -14.733  -1.172   2.366  1.00  0.00           C  
HETATM   53  C47 UNL     1     -12.426  -0.152   2.011  1.00  0.00           C  
HETATM   54  C48 UNL     1     -11.658  -1.381   2.410  1.00  0.00           C  
HETATM   55  O7  UNL     1      13.621  -0.658  -0.178  1.00  0.00           O  
HETATM   56  H1  UNL     1      20.417  -0.574   2.348  1.00  0.00           H  
HETATM   57  H2  UNL     1      21.382  -1.115   0.904  1.00  0.00           H  
HETATM   58  H3  UNL     1      20.326  -2.278   1.807  1.00  0.00           H  
HETATM   59  H4  UNL     1      19.525   0.094   0.105  1.00  0.00           H  
HETATM   60  H5  UNL     1      19.146  -1.672  -0.189  1.00  0.00           H  
HETATM   61  H6  UNL     1      18.176   0.131   2.091  1.00  0.00           H  
HETATM   62  H7  UNL     1      17.849  -1.648   1.958  1.00  0.00           H  
HETATM   63  H8  UNL     1      16.762  -1.184  -0.257  1.00  0.00           H  
HETATM   64  H9  UNL     1      17.064   0.589  -0.003  1.00  0.00           H  
HETATM   65  H10 UNL     1      15.755   0.518   2.120  1.00  0.00           H  
HETATM   66  H11 UNL     1      15.415  -1.200   1.768  1.00  0.00           H  
HETATM   67  H12 UNL     1      14.594   2.343   0.375  1.00  0.00           H  
HETATM   68  H13 UNL     1      11.439   2.840  -0.920  1.00  0.00           H  
HETATM   69  H14 UNL     1      12.154   2.301  -2.470  1.00  0.00           H  
HETATM   70  H15 UNL     1      13.074   3.391  -1.397  1.00  0.00           H  
HETATM   71  H16 UNL     1      12.004  -1.726  -1.932  1.00  0.00           H  
HETATM   72  H17 UNL     1      11.502  -0.176  -2.640  1.00  0.00           H  
HETATM   73  H18 UNL     1      10.652  -1.274   0.081  1.00  0.00           H  
HETATM   74  H19 UNL     1       9.734  -1.568  -1.415  1.00  0.00           H  
HETATM   75  H20 UNL     1       8.767   0.140   0.033  1.00  0.00           H  
HETATM   76  H21 UNL     1      10.254   1.093   0.037  1.00  0.00           H  
HETATM   77  H22 UNL     1      10.017   1.388  -2.511  1.00  0.00           H  
HETATM   78  H23 UNL     1       8.498   0.436  -2.442  1.00  0.00           H  
HETATM   79  H24 UNL     1       9.089   3.115  -1.043  1.00  0.00           H  
HETATM   80  H25 UNL     1       8.114   2.860  -2.512  1.00  0.00           H  
HETATM   81  H26 UNL     1       7.445   1.711   0.283  1.00  0.00           H  
HETATM   82  H27 UNL     1       6.726   3.154  -0.506  1.00  0.00           H  
HETATM   83  H28 UNL     1       5.904   1.740  -2.335  1.00  0.00           H  
HETATM   84  H29 UNL     1       6.698   0.261  -1.600  1.00  0.00           H  
HETATM   85  H30 UNL     1       5.389   0.606   0.453  1.00  0.00           H  
HETATM   86  H31 UNL     1       4.317   0.259  -0.903  1.00  0.00           H  
HETATM   87  H32 UNL     1       4.970   3.018   0.370  1.00  0.00           H  
HETATM   88  H33 UNL     1       4.062   2.893  -1.173  1.00  0.00           H  
HETATM   89  H34 UNL     1       2.611   3.105   0.814  1.00  0.00           H  
HETATM   90  H35 UNL     1       3.393   1.659   1.509  1.00  0.00           H  
HETATM   91  H36 UNL     1       1.325  -0.928  -1.564  1.00  0.00           H  
HETATM   92  H37 UNL     1       1.331  -2.011  -0.168  1.00  0.00           H  
HETATM   93  H38 UNL     1      -0.728   0.214  -0.798  1.00  0.00           H  
HETATM   94  H39 UNL     1      -1.890  -0.665   1.255  1.00  0.00           H  
HETATM   95  H40 UNL     1      -0.196  -0.123   1.727  1.00  0.00           H  
HETATM   96  H41 UNL     1      -0.663  -2.085   2.614  1.00  0.00           H  
HETATM   97  H42 UNL     1      -1.679  -3.167  -3.447  1.00  0.00           H  
HETATM   98  H43 UNL     1      -3.294  -2.410  -3.499  1.00  0.00           H  
HETATM   99  H44 UNL     1      -3.321  -4.673  -2.596  1.00  0.00           H  
HETATM  100  H45 UNL     1      -2.085  -4.290  -1.342  1.00  0.00           H  
HETATM  101  H46 UNL     1      -4.976  -3.246  -1.610  1.00  0.00           H  
HETATM  102  H47 UNL     1      -4.417  -4.431  -0.421  1.00  0.00           H  
HETATM  103  H48 UNL     1      -3.710  -1.436  -0.393  1.00  0.00           H  
HETATM  104  H49 UNL     1      -3.020  -2.673   0.689  1.00  0.00           H  
HETATM  105  H50 UNL     1      -6.022  -2.364   0.090  1.00  0.00           H  
HETATM  106  H51 UNL     1      -5.264  -3.372   1.326  1.00  0.00           H  
HETATM  107  H52 UNL     1      -6.126  -1.537   2.498  1.00  0.00           H  
HETATM  108  H53 UNL     1      -4.367  -1.529   2.553  1.00  0.00           H  
HETATM  109  H54 UNL     1      -5.183   0.718   2.326  1.00  0.00           H  
HETATM  110  H55 UNL     1      -4.142   0.241   0.964  1.00  0.00           H  
HETATM  111  H56 UNL     1      -6.059   0.019  -0.537  1.00  0.00           H  
HETATM  112  H57 UNL     1      -6.040   1.590   0.269  1.00  0.00           H  
HETATM  113  H58 UNL     1      -7.799  -0.773   1.191  1.00  0.00           H  
HETATM  114  H59 UNL     1      -7.674   0.830   1.954  1.00  0.00           H  
HETATM  115  H60 UNL     1      -8.372   0.204  -0.992  1.00  0.00           H  
HETATM  116  H61 UNL     1      -8.319   1.847  -0.347  1.00  0.00           H  
HETATM  117  H62 UNL     1     -10.289  -0.431   0.371  1.00  0.00           H  
HETATM  118  H63 UNL     1     -10.583   1.040  -0.594  1.00  0.00           H  
HETATM  119  H64 UNL     1     -10.332   2.439   1.468  1.00  0.00           H  
HETATM  120  H65 UNL     1     -10.016   0.896   2.423  1.00  0.00           H  
HETATM  121  H66 UNL     1     -16.078   1.292   2.319  1.00  0.00           H  
HETATM  122  H67 UNL     1     -15.581   2.777   1.431  1.00  0.00           H  
HETATM  123  H68 UNL     1     -17.214   1.572   0.217  1.00  0.00           H  
HETATM  124  H69 UNL     1     -16.286   0.057   0.183  1.00  0.00           H  
HETATM  125  H70 UNL     1     -15.381   2.665  -1.099  1.00  0.00           H  
HETATM  126  H71 UNL     1     -14.497   1.116  -1.056  1.00  0.00           H  
HETATM  127  H72 UNL     1     -16.211  -0.049  -2.340  1.00  0.00           H  
HETATM  128  H73 UNL     1     -15.690   1.460  -3.175  1.00  0.00           H  
HETATM  129  H74 UNL     1     -18.305   1.148  -1.581  1.00  0.00           H  
HETATM  130  H75 UNL     1     -18.040   1.111  -3.348  1.00  0.00           H  
HETATM  131  H76 UNL     1     -17.684   2.634  -2.493  1.00  0.00           H  
HETATM  132  H77 UNL     1     -14.745  -1.944   1.550  1.00  0.00           H  
HETATM  133  H78 UNL     1     -15.753  -0.797   2.584  1.00  0.00           H  
HETATM  134  H79 UNL     1     -14.401  -1.720   3.271  1.00  0.00           H  
HETATM  135  H80 UNL     1     -11.644  -2.098   1.554  1.00  0.00           H  
HETATM  136  H81 UNL     1     -12.134  -1.844   3.315  1.00  0.00           H  
HETATM  137  H82 UNL     1     -10.625  -1.146   2.671  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7    7   55
CONECT    7    8   67
CONECT    8    9   10   10
CONECT    9   68   69   70
CONECT   10   11   55
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   85   86
CONECT   19   20   87   88
CONECT   20   21   89   90
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   91   92
CONECT   25   26   28   93
CONECT   26   27   94   95
CONECT   27   96
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42   43  119  120
CONECT   43   44   53   53
CONECT   44   45
CONECT   45   46   51   51
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50  129  130  131
CONECT   51   52   53
CONECT   52  132  133  134
CONECT   53   54
CONECT   54  135  136  137
END
Download

SMILES for HMDB0116400 (DG(11M5/13D5/0:0))

[H][C@](CO)(COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
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INCHI for HMDB0116400 (DG(11M5/13D5/0:0))

InChI=1S/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-14-15-18-22-28-34-47(50)52-38-43(37-49)54-48(51)35-29-23-19-13-11-10-12-17-21-27-33-46-41(5)40(4)45(55-46)32-25-9-7-2/h36,43,49H,6-35,37-38H2,1-5H3/t43-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-1-Hydroxy-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoic acidGenerator
DG(MonoMe(11,5)/DiMe(13,5)/0:0)SMPDB
Dag(11M5/13D5)SMPDB
Dag(MonoMe(11,5)/DiMe(13,5))SMPDB
Diacylglycerol(11M5/13D5)SMPDB
Diacylglycerol(MonoMe(11,5)/DiMe(13,5))SMPDB
DiglycerideSMPDB
DG(11M5/13D5/0:0)SMPDB
Chemical FormulaC48H82O7
Average Molecular Weight771.177
Monoisotopic Molecular Weight770.60605498
IUPAC Name(2S)-1-hydroxy-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Traditional Name(2S)-1-hydroxy-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1
InChI Identifier
InChI=1S/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-14-15-18-22-28-34-47(50)52-38-43(37-49)54-48(51)35-29-23-19-13-11-10-12-17-21-27-33-46-41(5)40(4)45(55-46)32-25-9-7-2/h36,43,49H,6-35,37-38H2,1-5H3/t43-/m0/s1
InChI KeyBSNMUZLISXSAFB-QLKFWGTOSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentFuranoid fatty acids
Alternative Parents
Substituents
  • Furanoid fatty acid
  • 1,2-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.03ALOGPS
logP15.06ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.11 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity227.45 m³·mol⁻¹ChemAxon
Polarizability99.85 ųChemAxon
Number of Rings2ChemAxon
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]+284.9431661259
DarkChem[M-H]-273.12431661259
DeepCCS[M+H]+296.07330932474
DeepCCS[M-H]-293.67830932474
DeepCCS[M-2H]-326.56230932474
DeepCCS[M+Na]+301.98630932474
AllCCS[M+H]+272.232859911
AllCCS[M+H-H2O]+272.032859911
AllCCS[M+NH4]+272.332859911
AllCCS[M+Na]+272.332859911
AllCCS[M-H]-267.032859911
AllCCS[M+Na-2H]-274.132859911
AllCCS[M+HCOO]-282.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DG(11M5/13D5/0:0)[H][C@](CO)(COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O14796.7Standard polar33892256
DG(11M5/13D5/0:0)[H][C@](CO)(COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O15008.9Standard non polar33892256
DG(11M5/13D5/0:0)[H][C@](CO)(COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O15305.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - DG(11M5/13D5/0:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DG(11M5/13D5/0:0) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 10V, Negative-QTOFsplash10-014r-0009100200-20e7d11741550d021de02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 20V, Negative-QTOFsplash10-00kr-1119100100-9dd6b87fe52fa7a24ed22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 40V, Negative-QTOFsplash10-00p0-1219000000-58073ba0315a669d2d792019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 10V, Negative-QTOFsplash10-014r-3009200300-274be58fb36a20886d8a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 20V, Negative-QTOFsplash10-0609-5009000000-f3a08d0c0e06a2c2cd722021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 40V, Negative-QTOFsplash10-07vi-5149000000-b1b1a4c7bdd52cc386162021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 10V, Positive-QTOFsplash10-0jdl-0009200300-dd4f5000947d5f28994d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 20V, Positive-QTOFsplash10-0i03-2429201100-94d3d0be86cf6e7f17342019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 40V, Positive-QTOFsplash10-0gb9-5798041000-4af86349e690559b83942019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 10V, Positive-QTOFsplash10-0006-0000000900-0e15799c7a67d862bbe22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 20V, Positive-QTOFsplash10-0006-0000000900-0e15799c7a67d862bbe22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 40V, Positive-QTOFsplash10-0aor-0000900000-724f9e0210a1aef93dc42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 10V, Positive-QTOFsplash10-000i-0000000900-851b5ba699cbbc4b27a92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 20V, Positive-QTOFsplash10-0f7c-0008800900-555eb44cbe9aba6230ec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 40V, Positive-QTOFsplash10-000l-0008800900-adceadd7bdc33bd2c25a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 10V, Positive-QTOFsplash10-0ir0-0119200500-cf66dc0c9bae55ea2c9a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 20V, Positive-QTOFsplash10-06r6-0309000100-0487c988ba21675775352021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(11M5/13D5/0:0) 40V, Positive-QTOFsplash10-02ii-2904000000-f29ea1205453f00139732021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Diacylglycerol kinase theta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:
DGKQ
Uniprot ID:
P52824
Molecular weight:
101154.0
Enzyme Details
2. Pancreatic triacylglycerol lipase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
PNLIP
Uniprot ID:
P16233
Molecular weight:
51156.48
Enzyme Details
3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB1
Uniprot ID:
Q9NQ66
Molecular weight:
138565.805
Enzyme Details
4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:
PLCB4
Uniprot ID:
Q15147
Molecular weight:
136105.065
Enzyme Details
5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB2
Uniprot ID:
Q00722
Molecular weight:
134023.21
Enzyme Details
6. Diacylglycerol kinase gamma
General function:
Involved in diacylglycerol kinase activity
Specific function:
Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:
DGKG
Uniprot ID:
P49619
Molecular weight:
89095.3
Enzyme Details
7. Hepatic triacylglycerol lipase
General function:
Involved in catalytic activity
Specific function:
Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:
LIPC
Uniprot ID:
P11150
Molecular weight:
55914.1
Enzyme Details
8. Lysosomal acid lipase/cholesteryl ester hydrolase
General function:
Involved in lipid metabolic process
Specific function:
Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:
LIPA
Uniprot ID:
P38571
Molecular weight:
45418.71
Enzyme Details
9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB3
Uniprot ID:
Q01970
Molecular weight:
138797.725
Enzyme Details
10. Inactive pancreatic lipase-related protein 1
General function:
Involved in catalytic activity
Specific function:
May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:
PNLIPRP1
Uniprot ID:
P54315
Molecular weight:
Not Available

Transporters

Enzyme Details
1. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7
Molecular weight:
71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters