Hmdb loader

Showing metabocard for PA(i-24:0/i-21:0) (HMDB0115947)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (61) Show 61 proteinsXML
enzymes (61) Show 61 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 06:31:04 UTC
Update Date2022-11-30 19:26:24 UTC
HMDB IDHMDB0115947
Secondary Accession NumbersNone
Metabolite Identification
Common NamePA(i-24:0/i-21:0)
DescriptionPA(i-24:0/i-21:0) is a phosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PA(i-24:0/i-21:0), in particular, consists of one chain of isotetracosanoic acid at the C-1 position and one chain of isoheneicosanoic acid at the C-2 position. Phosphatidic acids are quite rare but are extremely important as intermediates in the biosynthesis of triacylglycerols and phospholipids.
Structure
Data?1563873653
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0115947 (PA(i-24:0/i-21:0))

PA(i-24:0/i-21:0)
  Mrv1652309161705482D          

 58 57  0  0  1  0            999 V2000
   -0.1691    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8792    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7266    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4407    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1549    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8690    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5831    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2972    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0113    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7254    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4395    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1537    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8678    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5819    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2960    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0101    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0101   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4646   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1788   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8929   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6070   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3212   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0353   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8917   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9  7  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 37  5  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
Download

3D MOL for HMDB0115947 (PA(i-24:0/i-21:0))

HMDB0115947
     RDKit          3D
PA(i-24:0/i-21:0)
152151  0  0  0  0  0  0  0  0999 V2000
   19.9640   -1.2129   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3347   -0.0243   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9370    0.9874   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1338   -0.4739    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5372    0.7446    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3506    0.3473    1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2968   -0.2773    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7750    0.6433   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7215   -0.0653   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1058    0.7216   -1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4046    1.9730   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3123    1.7155   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906    0.8174   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920    1.4072   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    0.5466   -2.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    0.0378   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368   -0.9751   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504   -1.3036   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602   -1.8707   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -2.2440   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -1.1869    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -0.0749   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.5726   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -1.3022   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.5617   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -0.7375    0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -1.6290    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.8960    1.6291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1139   -1.7114    2.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.0001    3.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -2.0690    4.7566 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8938   -3.3435    4.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -2.3793    5.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3409   -0.3274    0.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.9953    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.8030    1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618    1.5500   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345    0.7626   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7154    0.5481    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737   -0.1067    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4578   -0.3610    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2245    0.7019    2.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1229    1.6579    2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4030    1.2634    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3025    0.3983    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5020   -0.1288   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5397    0.7982   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3609    1.5477    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4028    2.4600   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5796    1.9364   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5142    1.0258   -2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9585    0.8282   -2.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9122    0.1964   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8103   -1.1843   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6034   -1.5749   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0032   -2.2282   -2.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6066   -1.2576   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7006   -2.1596   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0567   -1.0933   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0859    0.4233    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8580    0.9914   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2778    1.9949   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4660    0.7608   -2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4726   -1.2355    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4291   -0.9509   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2762    1.2049    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3543    1.4905    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6836   -0.4404    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    1.1656    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4022   -0.5195    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   -1.2264    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6178    0.9992   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3225    1.5191    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9727   -0.4835   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2016   -0.9643   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9108    1.0424   -2.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3950    0.1147   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0086    2.4900   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1061    2.6947   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7956    2.7099   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6017    1.3466    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5055   -0.1950   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4365    0.9109   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9279    2.3285   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413    1.7880   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786    1.0481   -3.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137   -0.3675   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680    0.8808   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -0.4303   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758   -0.9117   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433   -1.9716   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -2.0082    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507   -0.4067    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -2.8414   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -1.2697   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084   -3.0743    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -2.7741   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0115947 (PA(i-24:0/i-21:0))

PA(i-24:0/i-21:0)
  Mrv1652309161705482D          

 58 57  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0115947

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H95O8P/c1-44(2)38-34-30-26-22-18-14-10-7-5-6-8-12-16-20-24-28-32-36-40-47(49)54-42-46(43-55-57(51,52)53)56-48(50)41-37-33-29-25-21-17-13-9-11-15-19-23-27-31-35-39-45(3)4/h44-46H,5-43H2,1-4H3,(H2,51,52,53)/t46-/m1/s1

> <INCHI_KEY>
WDVUCTHBTXTOMT-YACUFSJGSA-N

> <FORMULA>
C48H95O8P

> <MOLECULAR_WEIGHT>
831.254

> <EXACT_MASS>
830.676457017

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
107.89753858800123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(19-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
10.01

> <JCHEM_LOGP>
17.34382125833333

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
238.28000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(19-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0115947 (PA(i-24:0/i-21:0))

HMDB0115947
     RDKit          3D
PA(i-24:0/i-21:0)
152151  0  0  0  0  0  0  0  0999 V2000
   19.9640   -1.2129   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3347   -0.0243   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9370    0.9874   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0115947 (PA(i-24:0/i-21:0))

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(i-24:0/i-21:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
HETATM    1  C   UNK     0      -0.316   0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.641   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.967   0.673   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0       0.451  -0.652   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      -1.082  -0.652   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.010   1.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.336   0.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.618   0.641   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       4.222   1.210   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       3.547   0.039   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.222   2.605   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.293   1.436   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.293   2.876   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.626   0.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.959   1.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.292   0.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.625   1.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.958   0.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.291   1.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.624   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.957   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.290   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.623   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.956   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.289   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -21.622   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -22.955   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -24.288   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -25.621   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -26.954   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -28.287   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -29.620   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -30.953   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -32.286   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -33.619   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -33.619  -0.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.471  -1.436   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.471  -2.876   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.804  -0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.137  -1.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.470  -0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.803  -1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.136  -0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.469  -1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.802  -0.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.135  -1.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.468  -0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.801  -1.436   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.134  -0.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.467  -1.436   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -19.800  -0.665   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.133  -1.436   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -22.466  -0.665   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -23.799  -1.436   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -25.132  -0.665   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -26.465  -1.436   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -27.798  -0.665   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -27.798  -2.205   0.000  0.00  0.00           C+0
CONECT    1    2    5    4    6                                             
CONECT    2    1    3                                                       
CONECT    3    2   12                                                       
CONECT    4    1                                                            
CONECT    5    1   37                                                       
CONECT    6    1    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9                                                            
CONECT    9    8   10   11    7                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    5   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END
Download

3D PDB for HMDB0115947 (PA(i-24:0/i-21:0))

COMPND    HMDB0115947
HETATM    1  C1  UNL     1      19.964  -1.213  -1.108  1.00  0.00           C  
HETATM    2  C2  UNL     1      19.335  -0.024  -0.414  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.937   0.987  -1.465  1.00  0.00           C  
HETATM    4  C4  UNL     1      18.134  -0.474   0.398  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.537   0.745   1.071  1.00  0.00           C  
HETATM    6  C6  UNL     1      16.351   0.347   1.884  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.297  -0.277   1.037  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.775   0.643  -0.045  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.722  -0.065  -0.851  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.106   0.722  -1.945  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.405   1.973  -1.477  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.312   1.715  -0.512  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.191   0.817  -1.042  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.492   1.407  -2.209  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.476   0.547  -2.839  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.385   0.038  -2.004  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.637  -0.975  -0.970  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.350  -1.304  -0.226  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.260  -1.871  -1.099  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.055  -2.244  -0.276  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.379  -1.187   0.468  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.721  -0.075  -0.255  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.584  -0.573  -1.157  1.00  0.00           C  
HETATM   24  C24 UNL     1       0.580  -1.302  -0.356  1.00  0.00           C  
HETATM   25  O1  UNL     1       0.731  -2.562  -0.190  1.00  0.00           O  
HETATM   26  O2  UNL     1      -0.534  -0.737   0.251  1.00  0.00           O  
HETATM   27  C25 UNL     1      -1.345  -1.629   0.983  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.487  -0.896   1.629  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.114  -1.711   2.716  1.00  0.00           C  
HETATM   30  O3  UNL     1      -3.940  -1.000   3.537  1.00  0.00           O  
HETATM   31  P1  UNL     1      -4.495  -2.069   4.757  1.00  0.00           P  
HETATM   32  O4  UNL     1      -4.894  -3.344   4.065  1.00  0.00           O  
HETATM   33  O5  UNL     1      -3.197  -2.379   5.829  1.00  0.00           O  
HETATM   34  O6  UNL     1      -5.759  -1.394   5.641  1.00  0.00           O  
HETATM   35  O7  UNL     1      -3.341  -0.327   0.700  1.00  0.00           O  
HETATM   36  C28 UNL     1      -3.582   0.995   0.459  1.00  0.00           C  
HETATM   37  O8  UNL     1      -2.932   1.803   1.234  1.00  0.00           O  
HETATM   38  C29 UNL     1      -4.462   1.550  -0.557  1.00  0.00           C  
HETATM   39  C30 UNL     1      -5.635   0.763  -0.927  1.00  0.00           C  
HETATM   40  C31 UNL     1      -6.715   0.548   0.075  1.00  0.00           C  
HETATM   41  C32 UNL     1      -6.374  -0.107   1.336  1.00  0.00           C  
HETATM   42  C33 UNL     1      -7.458  -0.361   2.314  1.00  0.00           C  
HETATM   43  C34 UNL     1      -8.224   0.702   2.918  1.00  0.00           C  
HETATM   44  C35 UNL     1      -9.123   1.658   2.328  1.00  0.00           C  
HETATM   45  C36 UNL     1     -10.403   1.263   1.672  1.00  0.00           C  
HETATM   46  C37 UNL     1     -10.302   0.398   0.488  1.00  0.00           C  
HETATM   47  C38 UNL     1     -11.502  -0.129  -0.169  1.00  0.00           C  
HETATM   48  C39 UNL     1     -12.540   0.798  -0.678  1.00  0.00           C  
HETATM   49  C40 UNL     1     -13.361   1.548   0.292  1.00  0.00           C  
HETATM   50  C41 UNL     1     -14.403   2.460  -0.275  1.00  0.00           C  
HETATM   51  C42 UNL     1     -15.580   1.936  -0.939  1.00  0.00           C  
HETATM   52  C43 UNL     1     -15.514   1.026  -2.112  1.00  0.00           C  
HETATM   53  C44 UNL     1     -16.958   0.828  -2.592  1.00  0.00           C  
HETATM   54  C45 UNL     1     -17.912   0.196  -1.704  1.00  0.00           C  
HETATM   55  C46 UNL     1     -17.810  -1.184  -1.247  1.00  0.00           C  
HETATM   56  C47 UNL     1     -16.603  -1.575  -0.471  1.00  0.00           C  
HETATM   57  C48 UNL     1     -18.003  -2.228  -2.327  1.00  0.00           C  
HETATM   58  H1  UNL     1      19.607  -1.258  -2.167  1.00  0.00           H  
HETATM   59  H2  UNL     1      19.701  -2.160  -0.575  1.00  0.00           H  
HETATM   60  H3  UNL     1      21.057  -1.093  -1.098  1.00  0.00           H  
HETATM   61  H4  UNL     1      20.086   0.423   0.270  1.00  0.00           H  
HETATM   62  H5  UNL     1      17.858   0.991  -1.672  1.00  0.00           H  
HETATM   63  H6  UNL     1      19.278   1.995  -1.171  1.00  0.00           H  
HETATM   64  H7  UNL     1      19.466   0.761  -2.426  1.00  0.00           H  
HETATM   65  H8  UNL     1      18.473  -1.235   1.125  1.00  0.00           H  
HETATM   66  H9  UNL     1      17.429  -0.951  -0.288  1.00  0.00           H  
HETATM   67  H10 UNL     1      18.276   1.205   1.777  1.00  0.00           H  
HETATM   68  H11 UNL     1      17.354   1.491   0.300  1.00  0.00           H  
HETATM   69  H12 UNL     1      16.684  -0.440   2.614  1.00  0.00           H  
HETATM   70  H13 UNL     1      15.912   1.166   2.469  1.00  0.00           H  
HETATM   71  H14 UNL     1      14.402  -0.520   1.687  1.00  0.00           H  
HETATM   72  H15 UNL     1      15.602  -1.226   0.567  1.00  0.00           H  
HETATM   73  H16 UNL     1      15.618   0.999  -0.633  1.00  0.00           H  
HETATM   74  H17 UNL     1      14.322   1.519   0.502  1.00  0.00           H  
HETATM   75  H18 UNL     1      12.973  -0.484  -0.127  1.00  0.00           H  
HETATM   76  H19 UNL     1      14.202  -0.964  -1.313  1.00  0.00           H  
HETATM   77  H20 UNL     1      13.911   1.042  -2.632  1.00  0.00           H  
HETATM   78  H21 UNL     1      12.395   0.115  -2.500  1.00  0.00           H  
HETATM   79  H22 UNL     1      12.009   2.490  -2.366  1.00  0.00           H  
HETATM   80  H23 UNL     1      13.106   2.695  -1.006  1.00  0.00           H  
HETATM   81  H24 UNL     1      10.796   2.710  -0.342  1.00  0.00           H  
HETATM   82  H25 UNL     1      11.602   1.347   0.471  1.00  0.00           H  
HETATM   83  H26 UNL     1      10.506  -0.195  -1.245  1.00  0.00           H  
HETATM   84  H27 UNL     1       9.436   0.911  -0.178  1.00  0.00           H  
HETATM   85  H28 UNL     1       8.928   2.328  -1.833  1.00  0.00           H  
HETATM   86  H29 UNL     1      10.241   1.788  -2.984  1.00  0.00           H  
HETATM   87  H30 UNL     1       8.079   1.048  -3.783  1.00  0.00           H  
HETATM   88  H31 UNL     1       9.014  -0.367  -3.305  1.00  0.00           H  
HETATM   89  H32 UNL     1       6.768   0.881  -1.555  1.00  0.00           H  
HETATM   90  H33 UNL     1       6.631  -0.430  -2.730  1.00  0.00           H  
HETATM   91  H34 UNL     1       8.476  -0.912  -0.303  1.00  0.00           H  
HETATM   92  H35 UNL     1       7.843  -1.972  -1.550  1.00  0.00           H  
HETATM   93  H36 UNL     1       6.639  -2.008   0.587  1.00  0.00           H  
HETATM   94  H37 UNL     1       5.951  -0.407   0.296  1.00  0.00           H  
HETATM   95  H38 UNL     1       5.674  -2.841  -1.499  1.00  0.00           H  
HETATM   96  H39 UNL     1       5.011  -1.270  -1.974  1.00  0.00           H  
HETATM   97  H40 UNL     1       4.408  -3.074   0.406  1.00  0.00           H  
HETATM   98  H41 UNL     1       3.330  -2.774  -0.954  1.00  0.00           H  
HETATM   99  H42 UNL     1       4.135  -0.717   1.176  1.00  0.00           H  
HETATM  100  H43 UNL     1       2.604  -1.587   1.196  1.00  0.00           H  
HETATM  101  H44 UNL     1       2.239   0.584   0.498  1.00  0.00           H  
HETATM  102  H45 UNL     1       3.403   0.584  -0.832  1.00  0.00           H  
HETATM  103  H46 UNL     1       1.986  -1.270  -1.941  1.00  0.00           H  
HETATM  104  H47 UNL     1       1.093   0.252  -1.707  1.00  0.00           H  
HETATM  105  H48 UNL     1      -1.719  -2.465   0.324  1.00  0.00           H  
HETATM  106  H49 UNL     1      -0.746  -2.171   1.768  1.00  0.00           H  
HETATM  107  H50 UNL     1      -1.969   0.021   2.121  1.00  0.00           H  
HETATM  108  H51 UNL     1      -3.703  -2.521   2.181  1.00  0.00           H  
HETATM  109  H52 UNL     1      -2.275  -2.187   3.293  1.00  0.00           H  
HETATM  110  H53 UNL     1      -2.541  -1.620   5.742  1.00  0.00           H  
HETATM  111  H54 UNL     1      -5.543  -0.451   5.846  1.00  0.00           H  
HETATM  112  H55 UNL     1      -4.764   2.612  -0.320  1.00  0.00           H  
HETATM  113  H56 UNL     1      -3.824   1.673  -1.497  1.00  0.00           H  
HETATM  114  H57 UNL     1      -5.351  -0.251  -1.351  1.00  0.00           H  
HETATM  115  H58 UNL     1      -6.129   1.275  -1.821  1.00  0.00           H  
HETATM  116  H59 UNL     1      -7.526  -0.078  -0.426  1.00  0.00           H  
HETATM  117  H60 UNL     1      -7.214   1.537   0.201  1.00  0.00           H  
HETATM  118  H61 UNL     1      -5.571   0.460   1.911  1.00  0.00           H  
HETATM  119  H62 UNL     1      -5.937  -1.123   1.081  1.00  0.00           H  
HETATM  120  H63 UNL     1      -6.873  -0.843   3.221  1.00  0.00           H  
HETATM  121  H64 UNL     1      -7.998  -1.281   1.971  1.00  0.00           H  
HETATM  122  H65 UNL     1      -7.435   1.350   3.501  1.00  0.00           H  
HETATM  123  H66 UNL     1      -8.760   0.280   3.884  1.00  0.00           H  
HETATM  124  H67 UNL     1      -9.454   2.349   3.222  1.00  0.00           H  
HETATM  125  H68 UNL     1      -8.639   2.462   1.685  1.00  0.00           H  
HETATM  126  H69 UNL     1     -10.800   2.274   1.255  1.00  0.00           H  
HETATM  127  H70 UNL     1     -11.188   0.968   2.402  1.00  0.00           H  
HETATM  128  H71 UNL     1      -9.746   1.027  -0.303  1.00  0.00           H  
HETATM  129  H72 UNL     1      -9.538  -0.434   0.635  1.00  0.00           H  
HETATM  130  H73 UNL     1     -11.236  -0.889  -0.981  1.00  0.00           H  
HETATM  131  H74 UNL     1     -12.049  -0.767   0.627  1.00  0.00           H  
HETATM  132  H75 UNL     1     -13.064   0.344  -1.539  1.00  0.00           H  
HETATM  133  H76 UNL     1     -11.955   1.654  -1.246  1.00  0.00           H  
HETATM  134  H77 UNL     1     -12.837   2.031   1.128  1.00  0.00           H  
HETATM  135  H78 UNL     1     -13.976   0.700   0.829  1.00  0.00           H  
HETATM  136  H79 UNL     1     -14.787   3.154   0.566  1.00  0.00           H  
HETATM  137  H80 UNL     1     -13.887   3.184  -1.007  1.00  0.00           H  
HETATM  138  H81 UNL     1     -16.217   2.866  -1.216  1.00  0.00           H  
HETATM  139  H82 UNL     1     -16.255   1.504  -0.121  1.00  0.00           H  
HETATM  140  H83 UNL     1     -14.950   1.458  -2.943  1.00  0.00           H  
HETATM  141  H84 UNL     1     -15.131   0.038  -1.766  1.00  0.00           H  
HETATM  142  H85 UNL     1     -17.305   1.907  -2.731  1.00  0.00           H  
HETATM  143  H86 UNL     1     -16.959   0.459  -3.651  1.00  0.00           H  
HETATM  144  H87 UNL     1     -18.015   0.863  -0.781  1.00  0.00           H  
HETATM  145  H88 UNL     1     -18.952   0.374  -2.176  1.00  0.00           H  
HETATM  146  H89 UNL     1     -18.707  -1.349  -0.550  1.00  0.00           H  
HETATM  147  H90 UNL     1     -15.859  -2.066  -1.143  1.00  0.00           H  
HETATM  148  H91 UNL     1     -16.961  -2.355   0.286  1.00  0.00           H  
HETATM  149  H92 UNL     1     -16.191  -0.783   0.167  1.00  0.00           H  
HETATM  150  H93 UNL     1     -19.075  -2.473  -2.458  1.00  0.00           H  
HETATM  151  H94 UNL     1     -17.621  -1.905  -3.310  1.00  0.00           H  
HETATM  152  H95 UNL     1     -17.490  -3.177  -2.067  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4   61
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8   71   72
CONECT    8    9   73   74
CONECT    9   10   75   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   91   92
CONECT   18   19   93   94
CONECT   19   20   95   96
CONECT   20   21   97   98
CONECT   21   22   99  100
CONECT   22   23  101  102
CONECT   23   24  103  104
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28  105  106
CONECT   28   29   35  107
CONECT   29   30  108  109
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  110
CONECT   34  111
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39  112  113
CONECT   39   40  114  115
CONECT   40   41  116  117
CONECT   41   42  118  119
CONECT   42   43  120  121
CONECT   43   44  122  123
CONECT   44   45  124  125
CONECT   45   46  126  127
CONECT   46   47  128  129
CONECT   47   48  130  131
CONECT   48   49  132  133
CONECT   49   50  134  135
CONECT   50   51  136  137
CONECT   51   52  138  139
CONECT   52   53  140  141
CONECT   53   54  142  143
CONECT   54   55  144  145
CONECT   55   56   57  146
CONECT   56  147  148  149
CONECT   57  150  151  152
END
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SMILES for HMDB0115947 (PA(i-24:0/i-21:0))

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
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INCHI for HMDB0115947 (PA(i-24:0/i-21:0))

InChI=1S/C48H95O8P/c1-44(2)38-34-30-26-22-18-14-10-7-5-6-8-12-16-20-24-28-32-36-40-47(49)54-42-46(43-55-57(51,52)53)56-48(50)41-37-33-29-25-21-17-13-9-11-15-19-23-27-31-35-39-45(3)4/h44-46H,5-43H2,1-4H3,(H2,51,52,53)/t46-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-isotetracosanoyl-2-isoheneicosanoyl-sn-glycero-3-phosphateSMPDB, HMDB
1-isotetracosanoyl-2-isoheneicosanoyl-sn-phosphatidic acidSMPDB, HMDB
PA(i-24:0/i-21:0)SMPDB
PA(45:0)SMPDB, HMDB
Phosphatidic acid(i-24:0/i-21:0)SMPDB, HMDB
Phosphatidic acid(45:0)SMPDB, HMDB
Phosphatidate(i-24:0/i-21:0)SMPDB, HMDB
Phosphatidate(45:0)SMPDB, HMDB
[(2R)-2-[(19-Methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphonateGenerator, HMDB
Chemical FormulaC48H95O8P
Average Molecular Weight831.254
Monoisotopic Molecular Weight830.676457017
IUPAC Name[(2R)-2-[(19-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphonic acid
Traditional Name(2R)-2-[(19-methylicosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C48H95O8P/c1-44(2)38-34-30-26-22-18-14-10-7-5-6-8-12-16-20-24-28-32-36-40-47(49)54-42-46(43-55-57(51,52)53)56-48(50)41-37-33-29-25-21-17-13-9-11-15-19-23-27-31-35-39-45(3)4/h44-46H,5-43H2,1-4H3,(H2,51,52,53)/t46-/m1/s1
InChI KeyWDVUCTHBTXTOMT-YACUFSJGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1,2-diacylglycerol-3-phosphates
Alternative Parents
Substituents
  • 1,2-diacylglycerol-3-phosphate
  • Fatty acid ester
  • Monoalkyl phosphate
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP10.01ALOGPS
logP17.34ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.32ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity238.28 m³·mol⁻¹ChemAxon
Polarizability107.9 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]+300.89131661259
DarkChem[M-H]-292.95531661259
DeepCCS[M+H]+300.25930932474
DeepCCS[M-H]-296.96930932474
DeepCCS[M-2H]-331.22530932474
DeepCCS[M+Na]+307.72630932474
AllCCS[M+H]+306.732859911
AllCCS[M+H-H2O]+306.732859911
AllCCS[M+NH4]+306.732859911
AllCCS[M+Na]+306.732859911
AllCCS[M-H]-291.932859911
AllCCS[M+Na-2H]-297.932859911
AllCCS[M+HCOO]-304.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PA(i-24:0/i-21:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C4956.2Standard polar33892256
PA(i-24:0/i-21:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C5131.9Standard non polar33892256
PA(i-24:0/i-21:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C5789.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 10V, Positive-QTOFsplash10-0r0r-1009230340-4f47906825329add66e32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 20V, Positive-QTOFsplash10-0a4i-3119321200-28a85090a3c0ef111d5e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 40V, Positive-QTOFsplash10-0a4i-2119411500-3f45f5b0fe923ecf4fa52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 10V, Negative-QTOFsplash10-004j-3009020020-b4b06bbda050a275d6882019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 20V, Negative-QTOFsplash10-004j-9006000000-2f2fb58deef4bb1095422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 40V, Negative-QTOFsplash10-004i-9000000000-2abdc1ee628ad9f35abd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 10V, Negative-QTOFsplash10-004i-0000000090-96cc45119cc6a7a3b87b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 20V, Negative-QTOFsplash10-0fb9-1109570060-882ca11f007a2af7f8702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 40V, Negative-QTOFsplash10-00or-0009110000-12f928632a3a8fb854922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 10V, Positive-QTOFsplash10-03e9-0000000090-a86870d73b0d5d9c4c592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 20V, Positive-QTOFsplash10-001i-0000000590-10d8267c1629954baea52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 40V, Positive-QTOFsplash10-06si-0000660930-9486de1602a019d7f1f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 10V, Positive-QTOFsplash10-0udi-0000000090-0692efca1db87390f0052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 20V, Positive-QTOFsplash10-14i0-0000000990-b63bf1579eec274536c12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-24:0/i-21:0) 40V, Positive-QTOFsplash10-0ug0-0000390340-685f8c65d21c1d57028c2021-09-25Wishart 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 Compound131822603
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 61 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Phospholipase D2
General function:
Involved in protein binding
Specific function:
May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:
PLD2
Uniprot ID:
O14939
Molecular weight:
104656.485
Enzyme Details
2. 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
3. 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
4. Lipid phosphate phosphohydrolase 2
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is PA > C-1-P > LPA > S-1-P.
Gene Name:
PPAP2C
Uniprot ID:
O43688
Molecular weight:
32573.435
Enzyme Details
5. Diacylglycerol kinase alpha
General function:
Involved in diacylglycerol kinase activity
Specific function:
Upon cell stimulation converts the second messenger diacylglycerol into phosphatidate, initiating the resynthesis of phosphatidylinositols and attenuating protein kinase C activity
Gene Name:
DGKA
Uniprot ID:
P23743
Molecular weight:
82629.5
Enzyme Details
6. Diacylglycerol kinase delta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Isoform 2 may be involved in cell growth and tumorigenesis. Involved in clathrin-dependent endocytosis
Gene Name:
DGKD
Uniprot ID:
Q16760
Molecular weight:
134524.2
Enzyme Details
7. Lipid phosphate phosphohydrolase 1
General function:
Involved in catalytic activity
Specific function:
Broad-specificity phosphohydrolase that dephosphorylates exogenous bioactive glycerolipids and sphingolipids. Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). Pivotal regulator of lysophosphatidic acid (LPA) signaling in the cardiovascular system. Major enzyme responsible of dephosphorylating LPA in platelets, which terminates signaling actions of LPA. May control circulating, and possibly also regulate localized, LPA levels resulting from platelet activation. It has little activity towards ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA > PA > S-1-P > C-1-P. It's down-regulation may contribute to the development of colon adenocarcinoma.
Gene Name:
PPAP2A
Uniprot ID:
O14494
Molecular weight:
32155.715
Enzyme Details
8. Diacylglycerol kinase beta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Exhibits high phosphorylation activity for long-chain diacylglycerols
Gene Name:
DGKB
Uniprot ID:
Q9Y6T7
Molecular weight:
90594.7
Enzyme Details
9. Diacylglycerol kinase iota
General function:
Involved in diacylglycerol kinase activity
Specific function:
ATP + 1,2-diacylglycerol = ADP + 1,2-diacyl- sn-glycerol 3-phosphate
Gene Name:
DGKI
Uniprot ID:
O75912
Molecular weight:
116996.2
Enzyme Details
10. Lipid phosphate phosphohydrolase 3
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA = PA > C-1-P > S-1-P. May be involved in cell adhesion and in cell-cell interactions.
Gene Name:
PPAP2B
Uniprot ID:
O14495
Molecular weight:
35115.61

Only showing the first 10 proteins. There are 61 proteins in total.

Show all enzymes and transporters