Hmdb loader

Showing metabocard for PA(16:0/18:3(9Z,12Z,15Z)) (HMDB0114837)

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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 02:50:55 UTC
Update Date2022-11-30 19:25:56 UTC
HMDB IDHMDB0114837
Secondary Accession NumbersNone
Metabolite Identification
Common NamePA(16:0/18:3(9Z,12Z,15Z))
DescriptionPA(16:0/18:3(9Z,12Z,15Z)) 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(16:0/18:3(9Z,12Z,15Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of alpha-linolenic 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?1563873527
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0114837 (PA(16:0/18:3(9Z,12Z,15Z)))

PA(16:0/18:3(9Z,12Z,15Z))
  Mrv1652303302022152D          

 47 46  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
   -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
   -7.8614   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5755   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2896   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1146   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8288   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5429   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3679   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0820   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7961   -0.7692    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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29  5  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
Download

3D MOL for HMDB0114837 (PA(16:0/18:3(9Z,12Z,15Z)))

HMDB0114837
     RDKit          3D
PA(16:0/18:3(9Z,12Z,15Z))
113112  0  0  0  0  0  0  0  0999 V2000
  -11.1063    4.6353    2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9273    3.3531    2.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8991    2.9369    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4405    1.8166    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8626    0.7881    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6486   -0.4679    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1989   -1.6235    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7781   -1.8621    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7413   -2.3475   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1097   -1.7811   -2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2974   -0.5533   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9131   -0.8509   -2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -1.8597   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -1.3761   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417   -2.4409    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -1.8618    1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -0.6351    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -0.9456    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -2.1115    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    0.0117    0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -0.4119    0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6771    0.1300    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -0.4845    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -1.8308    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -2.5040    0.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -2.5759   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -1.8643   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.5588   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.6093   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    0.7852   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410    1.1590    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    0.4711    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496   -0.9312    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8464   -1.6003    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1149   -1.0989    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6891    0.1790    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0260    0.4016    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6395    1.6657    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8215    2.9060    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6325    4.0882    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    0.1740   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -0.3302   -1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    0.2376   -3.3669 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0158   -0.5321   -4.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    1.8871   -3.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    0.0517   -4.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6824    5.4973    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8377    4.7550    3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1824    4.5048    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5666    2.6741    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9948    3.6340    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3191    3.6662   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4730    1.6137   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8047    0.6400    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8336    1.1198    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7253   -0.3680    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9039   -2.4626    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4593   -2.7386    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1092   -1.0493    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3110   -3.2868   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1791   -2.2584   -3.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1993   -0.1661   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7374    0.2646   -2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9146   -1.1232   -3.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339    0.1174   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131   -2.8175   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -2.1017   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   -0.5281   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8636   -1.1092    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985   -2.9098   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020   -3.2626    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605   -1.6888    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -2.6408    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5347    0.2462    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -1.4949    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    1.2094    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -0.1497    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -2.9441    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -3.5387   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -1.7900   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -2.5810   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441   -0.2052   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.1902   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2925   -1.2615   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -0.9849    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    1.5191   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903    1.1050   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749    1.1761    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457    2.2645    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0810    1.0751    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4010   -0.9227    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666   -1.6224    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9615   -1.6560   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7438   -2.7136    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328   -1.8951    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219   -1.0647    2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9887    0.0792   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014    1.0655    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6716   -0.4713    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177    0.5683    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8904    1.6189   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6372    1.8197    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5053    3.0758    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8920    2.8563    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1980    4.5745    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9738    4.8080    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3607    3.7416   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -0.0780   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    1.2798   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    2.0697   -3.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.8035   -3.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END
Download

3D SDF for HMDB0114837 (PA(16:0/18:3(9Z,12Z,15Z)))

PA(16:0/18:3(9Z,12Z,15Z))
  Mrv1652303302022152D          

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M  END
> <DATABASE_ID>
HMDB0114837

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C37H67O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/b7-5-,13-11-,18-17-/t35-/m1/s1

> <INCHI_KEY>
IBNMUXZRFLNINV-RGDIWOFYSA-N

> <FORMULA>
C37H67O8P

> <MOLECULAR_WEIGHT>
670.909

> <EXACT_MASS>
670.457356115

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
81.30161949908906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
8.46

> <JCHEM_LOGP>
11.682900110666667

> <ALOGPS_LOGS>
-6.88

> <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>
-6.744159310865181

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
191.1236

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114837 (PA(16:0/18:3(9Z,12Z,15Z)))

HMDB0114837
     RDKit          3D
PA(16:0/18:3(9Z,12Z,15Z))
113112  0  0  0  0  0  0  0  0999 V2000
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    2.8382   -1.7900   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -2.5810   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441   -0.2052   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.1902   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2925   -1.2615   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -0.9849    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    1.5191   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903    1.1050   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749    1.1761    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457    2.2645    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834    0.6073   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0810    1.0751    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4010   -0.9227    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666   -1.6224    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9615   -1.6560   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7438   -2.7136    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328   -1.8951    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219   -1.0647    2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9887    0.0792   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014    1.0655    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6716   -0.4713    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177    0.5683    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8904    1.6189   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6372    1.8197    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5053    3.0758    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8920    2.8563    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1980    4.5745    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9738    4.8080    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3607    3.7416   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -0.0780   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    1.2798   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    2.0697   -3.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.8035   -3.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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  1 47  1  0
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 41110  1  0
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 46113  1  0
M  END
Download

PDB for HMDB0114837 (PA(16:0/18:3(9Z,12Z,15Z)))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(16:0/18:3(9Z,12Z,15Z))                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         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      -2.471  -1.436   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.471  -2.876   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.804  -0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.137  -1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.470  -0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.803  -1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.136  -0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.469  -1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.802  -0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.135  -1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.675  -1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.008  -0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.341  -1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.881  -1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -20.214  -0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -21.547  -1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -23.087  -1.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -24.420  -0.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -25.753  -1.436   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   29                                                       
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                                                            
CONECT   29    5   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   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                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END
Download

3D PDB for HMDB0114837 (PA(16:0/18:3(9Z,12Z,15Z)))

COMPND    HMDB0114837
HETATM    1  C1  UNL     1     -11.106   4.635   2.140  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.927   3.353   2.015  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.899   2.937   0.609  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.440   1.817   0.125  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.863   0.788   1.040  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.649  -0.468   0.925  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.199  -1.624   0.568  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.778  -1.862   0.210  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.741  -2.348  -1.192  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.110  -1.781  -2.186  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.297  -0.553  -2.135  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.913  -0.851  -2.647  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.215  -1.860  -1.798  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.934  -1.376  -0.403  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.242  -2.441   0.426  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.962  -1.862   1.791  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.064  -0.635   1.719  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.759  -0.946   1.121  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.452  -2.112   0.818  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.784   0.012   0.849  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.572  -0.412   0.265  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.677   0.130   0.822  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.770  -0.485   0.116  1.00  0.00           O  
HETATM   24  C21 UNL     1       2.054  -1.831   0.206  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.289  -2.504   0.980  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.109  -2.576  -0.466  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.672  -1.864  -1.629  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.318  -0.559  -1.424  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.524  -0.609  -0.468  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.043   0.785  -0.421  1.00  0.00           C  
HETATM   31  C27 UNL     1       7.141   1.159   0.476  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.454   0.471   0.401  1.00  0.00           C  
HETATM   33  C29 UNL     1       8.550  -0.931   0.836  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.846  -1.600   0.592  1.00  0.00           C  
HETATM   35  C31 UNL     1      11.115  -1.099   1.131  1.00  0.00           C  
HETATM   36  C32 UNL     1      11.689   0.179   0.636  1.00  0.00           C  
HETATM   37  C33 UNL     1      13.026   0.402   1.388  1.00  0.00           C  
HETATM   38  C34 UNL     1      13.639   1.666   0.898  1.00  0.00           C  
HETATM   39  C35 UNL     1      12.822   2.906   1.097  1.00  0.00           C  
HETATM   40  C36 UNL     1      13.633   4.088   0.546  1.00  0.00           C  
HETATM   41  C37 UNL     1      -0.660   0.174  -1.176  1.00  0.00           C  
HETATM   42  O5  UNL     1      -1.764  -0.330  -1.811  1.00  0.00           O  
HETATM   43  P1  UNL     1      -1.968   0.238  -3.367  1.00  0.00           P  
HETATM   44  O6  UNL     1      -3.016  -0.532  -4.132  1.00  0.00           O  
HETATM   45  O7  UNL     1      -2.342   1.887  -3.426  1.00  0.00           O  
HETATM   46  O8  UNL     1      -0.496   0.052  -4.198  1.00  0.00           O  
HETATM   47  H1  UNL     1     -11.682   5.497   1.764  1.00  0.00           H  
HETATM   48  H2  UNL     1     -10.838   4.755   3.218  1.00  0.00           H  
HETATM   49  H3  UNL     1     -10.182   4.505   1.543  1.00  0.00           H  
HETATM   50  H4  UNL     1     -11.567   2.674   2.767  1.00  0.00           H  
HETATM   51  H5  UNL     1     -12.995   3.634   2.301  1.00  0.00           H  
HETATM   52  H6  UNL     1     -12.319   3.666  -0.113  1.00  0.00           H  
HETATM   53  H7  UNL     1     -11.473   1.614  -0.958  1.00  0.00           H  
HETATM   54  H8  UNL     1      -9.805   0.640   0.708  1.00  0.00           H  
HETATM   55  H9  UNL     1     -10.834   1.120   2.074  1.00  0.00           H  
HETATM   56  H10 UNL     1     -12.725  -0.368   1.178  1.00  0.00           H  
HETATM   57  H11 UNL     1     -11.904  -2.463   0.529  1.00  0.00           H  
HETATM   58  H12 UNL     1      -9.459  -2.739   0.863  1.00  0.00           H  
HETATM   59  H13 UNL     1      -9.109  -1.049   0.401  1.00  0.00           H  
HETATM   60  H14 UNL     1     -10.311  -3.287  -1.401  1.00  0.00           H  
HETATM   61  H15 UNL     1      -9.179  -2.258  -3.181  1.00  0.00           H  
HETATM   62  H16 UNL     1      -8.199  -0.166  -1.116  1.00  0.00           H  
HETATM   63  H17 UNL     1      -8.737   0.265  -2.770  1.00  0.00           H  
HETATM   64  H18 UNL     1      -6.915  -1.123  -3.726  1.00  0.00           H  
HETATM   65  H19 UNL     1      -6.334   0.117  -2.524  1.00  0.00           H  
HETATM   66  H20 UNL     1      -6.813  -2.817  -1.749  1.00  0.00           H  
HETATM   67  H21 UNL     1      -5.218  -2.102  -2.275  1.00  0.00           H  
HETATM   68  H22 UNL     1      -5.209  -0.528  -0.448  1.00  0.00           H  
HETATM   69  H23 UNL     1      -6.864  -1.109   0.108  1.00  0.00           H  
HETATM   70  H24 UNL     1      -4.399  -2.910  -0.070  1.00  0.00           H  
HETATM   71  H25 UNL     1      -6.002  -3.263   0.598  1.00  0.00           H  
HETATM   72  H26 UNL     1      -5.860  -1.689   2.379  1.00  0.00           H  
HETATM   73  H27 UNL     1      -4.361  -2.641   2.345  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.859  -0.377   2.801  1.00  0.00           H  
HETATM   75  H29 UNL     1      -4.535   0.246   1.295  1.00  0.00           H  
HETATM   76  H30 UNL     1      -0.517  -1.495   0.101  1.00  0.00           H  
HETATM   77  H31 UNL     1       0.812   1.209   0.697  1.00  0.00           H  
HETATM   78  H32 UNL     1       0.864  -0.150   1.898  1.00  0.00           H  
HETATM   79  H33 UNL     1       3.880  -2.944   0.257  1.00  0.00           H  
HETATM   80  H34 UNL     1       2.634  -3.539  -0.831  1.00  0.00           H  
HETATM   81  H35 UNL     1       2.838  -1.790  -2.396  1.00  0.00           H  
HETATM   82  H36 UNL     1       4.389  -2.581  -2.136  1.00  0.00           H  
HETATM   83  H37 UNL     1       4.744  -0.205  -2.389  1.00  0.00           H  
HETATM   84  H38 UNL     1       3.631   0.190  -1.056  1.00  0.00           H  
HETATM   85  H39 UNL     1       6.292  -1.261  -0.966  1.00  0.00           H  
HETATM   86  H40 UNL     1       5.300  -0.985   0.508  1.00  0.00           H  
HETATM   87  H41 UNL     1       5.165   1.519  -0.295  1.00  0.00           H  
HETATM   88  H42 UNL     1       6.390   1.105  -1.477  1.00  0.00           H  
HETATM   89  H43 UNL     1       6.775   1.176   1.574  1.00  0.00           H  
HETATM   90  H44 UNL     1       7.346   2.265   0.307  1.00  0.00           H  
HETATM   91  H45 UNL     1       8.883   0.607  -0.607  1.00  0.00           H  
HETATM   92  H46 UNL     1       9.081   1.075   1.156  1.00  0.00           H  
HETATM   93  H47 UNL     1       8.401  -0.923   1.999  1.00  0.00           H  
HETATM   94  H48 UNL     1       7.767  -1.622   0.447  1.00  0.00           H  
HETATM   95  H49 UNL     1       9.962  -1.656  -0.563  1.00  0.00           H  
HETATM   96  H50 UNL     1       9.744  -2.714   0.873  1.00  0.00           H  
HETATM   97  H51 UNL     1      11.933  -1.895   1.015  1.00  0.00           H  
HETATM   98  H52 UNL     1      11.022  -1.065   2.263  1.00  0.00           H  
HETATM   99  H53 UNL     1      11.989   0.079  -0.459  1.00  0.00           H  
HETATM  100  H54 UNL     1      11.101   1.066   0.765  1.00  0.00           H  
HETATM  101  H55 UNL     1      13.672  -0.471   1.333  1.00  0.00           H  
HETATM  102  H56 UNL     1      12.718   0.568   2.455  1.00  0.00           H  
HETATM  103  H57 UNL     1      13.890   1.619  -0.190  1.00  0.00           H  
HETATM  104  H58 UNL     1      14.637   1.820   1.404  1.00  0.00           H  
HETATM  105  H59 UNL     1      12.505   3.076   2.140  1.00  0.00           H  
HETATM  106  H60 UNL     1      11.892   2.856   0.465  1.00  0.00           H  
HETATM  107  H61 UNL     1      14.198   4.574   1.347  1.00  0.00           H  
HETATM  108  H62 UNL     1      12.974   4.808   0.047  1.00  0.00           H  
HETATM  109  H63 UNL     1      14.361   3.742  -0.217  1.00  0.00           H  
HETATM  110  H64 UNL     1       0.238  -0.078  -1.744  1.00  0.00           H  
HETATM  111  H65 UNL     1      -0.728   1.280  -1.121  1.00  0.00           H  
HETATM  112  H66 UNL     1      -3.259   2.070  -3.760  1.00  0.00           H  
HETATM  113  H67 UNL     1      -0.054  -0.803  -3.947  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4    4   52
CONECT    4    5   53
CONECT    5    6   54   55
CONECT    6    7    7   56
CONECT    7    8   57
CONECT    8    9   58   59
CONECT    9   10   10   60
CONECT   10   11   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   76
CONECT   22   23   77   78
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   79   80
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30   85   86
CONECT   30   31   87   88
CONECT   31   32   89   90
CONECT   32   33   91   92
CONECT   33   34   93   94
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37   99  100
CONECT   37   38  101  102
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40  107  108  109
CONECT   41   42  110  111
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  112
CONECT   46  113
END
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SMILES for HMDB0114837 (PA(16:0/18:3(9Z,12Z,15Z)))

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
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INCHI for HMDB0114837 (PA(16:0/18:3(9Z,12Z,15Z)))

InChI=1S/C37H67O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/b7-5-,13-11-,18-17-/t35-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-palmitoyl-2-alpha-linolenoyl-sn-glycero-3-phosphate SMPDB, HMDB
1-palmitoyl-2-alpha-linolenoyl-sn-phosphatidic acid SMPDB, HMDB
PA(16:0/18:3) SMPDB, HMDB
PA(16:0/18:3n3) SMPDB, HMDB
PA(16:0/18:3w3) SMPDB, HMDB
PA(34:3) SMPDB, HMDB
Phosphatidic acid(16:0/18:3(9Z,12Z,15Z)) SMPDB, HMDB
Phosphatidic acid(16:0/18:3) SMPDB, HMDB
Phosphatidic acid(16:0/18:3n3) SMPDB, HMDB
Phosphatidic acid(16:0/18:3w3) SMPDB, HMDB
Phosphatidic acid(34:3) SMPDB, HMDB
Phosphatidate(16:0/18:3(9Z,12Z,15Z)) SMPDB, HMDB
Phosphatidate(16:0/18:3) SMPDB, HMDB
Phosphatidate(16:0/18:3n3) SMPDB, HMDB
Phosphatidate(16:0/18:3w3) SMPDB, HMDB
Phosphatidate(34:3)SMPDB, HMDB
PA(16:0/18:3(9Z,12Z,15Z))SMPDB
Chemical FormulaC37H67O8P
Average Molecular Weight670.909
Monoisotopic Molecular Weight670.457356115
IUPAC Name[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphonic acid
Traditional Name(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C37H67O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/b7-5-,13-11-,18-17-/t35-/m1/s1
InChI KeyIBNMUXZRFLNINV-RGDIWOFYSA-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Source