Hmdb loader

Showing metabocard for PC(18:2(9Z,12Z)/18:2(9Z,12Z)) (HMDB0008138)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-12 01:31:59 UTC
Update Date2022-03-07 02:50:03 UTC
HMDB IDHMDB0008138
Secondary Accession Numbers
  • HMDB08138
Metabolite Identification
Common NamePC(18:2(9Z,12Z)/18:2(9Z,12Z))
DescriptionPC(18:2(9Z,12Z)/18:2(9Z,12Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines 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. PC(18:2(9Z,12Z)/18:2(9Z,12Z)), in particular, consists of two chains of linoleic acid at the C-1 and C-2 positions. The linoleic acid moieties are derived from seed oils. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.
Structure
Data?1582752540
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0008138 (PC(18:2(9Z,12Z)/18:2(9Z,12Z)))


  Mrv1652303302020142D          

 55 54  0  0  1  0            999 V2000
   22.7806  -10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0753  -10.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3702  -10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4857  -10.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6650  -10.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0753  -11.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1909  -10.0033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.5981  -10.7085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7838   -9.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8961   -9.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6012  -10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3064   -9.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0116  -10.0033    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.6044  -10.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6642   -9.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7168  -10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9479   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0913   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8058  -10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5203   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2347   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9492  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6637   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3782  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0927   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8071  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5216   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2361  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505   -9.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0726  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7872  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5016  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2161  -11.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9306  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6451  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3595  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0740  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7885  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5030  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2175  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9319  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6464  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3609  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3609  -12.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8743  -10.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
Download

3D MOL for HMDB0008138 (PC(18:2(9Z,12Z)/18:2(9Z,12Z)))

HMDB0008138
     RDKit          3D
PC(18:2(9Z,12Z)/18:2(9Z,12Z))
134133  0  0  0  0  0  0  0  0999 V2000
    4.3276   -3.6954    3.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -3.7023    5.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -2.8737    6.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -2.8213    7.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -2.2035    7.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -2.8678    6.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -2.4004    5.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -1.0795    4.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -0.0013    5.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    0.7039    4.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.5161    3.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    1.7951    2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    2.9403    3.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    4.2200    2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    4.6106    2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    5.9063    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    5.9505    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    5.0028   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    3.8039   -0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    5.3942   -1.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    4.6738   -2.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    3.4485   -2.2168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6332    2.8545   -3.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    3.7508   -4.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    3.1606   -5.5530 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6515    3.3698   -5.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    1.5172   -5.6632 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4334    3.9311   -6.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    3.5485   -8.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    4.2205   -9.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    3.9440   -9.4208 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1853    4.9305   -8.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    2.6007   -9.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    4.0201  -10.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    3.6582   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    2.9482   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.1514    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    3.2172    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    2.1850    1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.9026    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.0966    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -1.1936    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -2.1479   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -1.7786   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.8045   -2.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.0373   -2.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.3360   -3.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -2.9455   -2.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -4.1372   -2.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -5.0160   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -5.4196   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -6.2571    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -5.7681    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -6.7764    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -4.0148    4.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -2.6819    3.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -4.4389    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -4.7427    5.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -3.2984    4.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -3.2257    6.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -1.7982    5.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -3.8812    7.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -2.3389    8.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -2.1824    8.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -1.1251    7.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -3.9941    6.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -3.1714    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -1.1114    3.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.7306    4.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.3149    6.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    1.5003    5.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647   -0.3143    2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.3668    3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    1.9580    2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    1.5843    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    2.6669    3.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    3.1496    4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    4.0803    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    4.9998    3.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    3.8382    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    4.7455    3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    6.2747    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    6.6655    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    5.7071    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    7.0017   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    4.3455   -3.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    5.3731   -3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    2.7134   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.9017   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    2.7494   -4.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    3.8802   -8.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    2.4461   -8.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842    4.0138  -10.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    5.3327   -9.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    4.5287   -7.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    5.2105   -9.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    5.8512   -8.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    1.8958   -9.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    2.4968   -9.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    2.4680   -7.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    5.0434  -11.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    3.3402  -11.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937    3.7715  -11.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510    3.6008    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    4.1418    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.9873    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    2.6537    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612    1.0205    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418    0.2519    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    0.7047   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -0.0969    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -1.6481    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -0.9626   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -2.6141   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -3.0234   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -1.3119   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -2.7257   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    0.2116   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943   -0.1918   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -3.0010   -3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -2.0266   -4.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -2.3973   -2.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -4.4997   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -5.9941   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -4.6458   -2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -5.8794   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -4.4462   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -6.4400    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -7.3070   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -5.8913   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -4.7963    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -6.6358    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -7.7667    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -6.5649    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 21 86  1  0
 21 87  1  0
 22 88  1  1
 23 89  1  0
 23 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 34103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 46119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 49123  1  0
 50124  1  0
 50125  1  0
 51126  1  0
 51127  1  0
 52128  1  0
 52129  1  0
 53130  1  0
 53131  1  0
 54132  1  0
 54133  1  0
 54134  1  0
M  CHG  2  27  -1  31   1
M  END
Download

3D SDF for HMDB0008138 (PC(18:2(9Z,12Z)/18:2(9Z,12Z)))


  Mrv1652303302020142D          

 55 54  0  0  1  0            999 V2000
   22.7806  -10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0753  -10.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3702  -10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4857  -10.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6650  -10.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0753  -11.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1909  -10.0033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.5981  -10.7085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7838   -9.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8961   -9.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6012  -10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3064   -9.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0116  -10.0033    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.6044  -10.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6642   -9.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7168  -10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9479   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0913   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8058  -10.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5203   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2347   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9492  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6637   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3782  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0927   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8071  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5216   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2361  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505   -9.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505   -9.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0726  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7872  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5016  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2161  -11.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9306  -11.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6451  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3595  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0740  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7885  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5030  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2175  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9319  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6464  -11.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3609  -11.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3609  -12.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8743  -10.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0008138

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1

> <INCHI_KEY>
FVXDQWZBHIXIEJ-LNDKUQBDSA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.0817

> <EXACT_MASS>
781.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.57663116135859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
8.444384412528256

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
238.7355000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0008138 (PC(18:2(9Z,12Z)/18:2(9Z,12Z)))

HMDB0008138
     RDKit          3D
PC(18:2(9Z,12Z)/18:2(9Z,12Z))
134133  0  0  0  0  0  0  0  0999 V2000
    4.3276   -3.6954    3.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -3.7023    5.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -2.8737    6.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -2.8213    7.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -2.2035    7.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -2.8678    6.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -2.4004    5.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -1.0795    4.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -0.0013    5.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    0.7039    4.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.5161    3.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    1.7951    2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    2.9403    3.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    4.2200    2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    4.6106    2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    5.9063    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    5.9505    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    5.0028   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    3.8039   -0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    5.3942   -1.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    4.6738   -2.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    3.4485   -2.2168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6332    2.8545   -3.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    3.7508   -4.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    3.1606   -5.5530 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6515    3.3698   -5.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    1.5172   -5.6632 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4334    3.9311   -6.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    3.5485   -8.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    4.2205   -9.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    3.9440   -9.4208 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1853    4.9305   -8.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    2.6007   -9.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    4.0201  -10.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    3.6582   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402    2.9482   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.1514    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    3.2172    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    2.1850    1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.9026    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.0966    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -1.1936    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -2.1479   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -1.7786   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.8045   -2.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.0373   -2.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -2.3360   -3.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -2.9455   -2.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -4.1372   -2.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -5.0160   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -5.4196   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -6.2571    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -5.7681    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -6.7764    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -4.0148    4.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -2.6819    3.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -4.4389    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -4.7427    5.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -3.2984    4.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657   -3.2257    6.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -1.7982    5.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -3.8812    7.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -2.3389    8.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -2.1824    8.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -1.1251    7.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -3.9941    6.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -3.1714    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -1.1114    3.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.7306    4.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.3149    6.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    1.5003    5.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647   -0.3143    2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.3668    3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    1.9580    2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    1.5843    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    2.6669    3.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    3.1496    4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    4.0803    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    4.9998    3.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    3.8382    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    4.7455    3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    6.2747    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    6.6655    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    5.7071    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    7.0017   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    4.3455   -3.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    5.3731   -3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    2.7134   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.9017   -3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    2.7494   -4.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    3.8802   -8.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    2.4461   -8.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842    4.0138  -10.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    5.3327   -9.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    4.5287   -7.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    5.2105   -9.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    5.8512   -8.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    1.8958   -9.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    2.4968   -9.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    2.4680   -7.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    5.0434  -11.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    3.3402  -11.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937    3.7715  -11.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510    3.6008    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    4.1418    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.9873    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    2.6537    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612    1.0205    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418    0.2519    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    0.7047   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -0.0969    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -1.6481    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -0.9626   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -2.6141   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -3.0234   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -1.3119   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -2.7257   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    0.2116   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943   -0.1918   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -3.0010   -3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -2.0266   -4.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -2.3973   -2.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -4.4997   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -5.9941   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -4.6458   -2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -5.8794   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -4.4462   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -6.4400    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -7.3070   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -5.8913   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -4.7963    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -6.6358    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -7.7667    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -6.5649    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 21 86  1  0
 21 87  1  0
 22 88  1  1
 23 89  1  0
 23 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 34103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 46119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 49123  1  0
 50124  1  0
 50125  1  0
 51126  1  0
 51127  1  0
 52128  1  0
 52129  1  0
 53130  1  0
 53131  1  0
 54132  1  0
 54133  1  0
 54134  1  0
M  CHG  2  27  -1  31   1
M  END
Download

PDB for HMDB0008138 (PC(18:2(9Z,12Z)/18:2(9Z,12Z)))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      42.524 -18.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.207 -19.433   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.891 -18.673   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.840 -19.433   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.575 -19.433   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.207 -20.953   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      45.156 -18.673   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      45.916 -19.989   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      44.396 -17.356   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      46.473 -17.913   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      47.789 -18.673   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      49.105 -17.913   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      50.422 -18.673   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      49.662 -19.989   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.640 -17.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      51.738 -19.433   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.568 -19.433   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.902 -18.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.236 -19.433   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.569 -18.663   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.903 -19.433   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.237 -18.663   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.570 -18.663   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.904 -19.433   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.238 -18.663   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.571 -18.663   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.905 -19.433   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.239 -18.663   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.573 -19.433   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.906 -18.663   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.240 -19.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.574 -18.663   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.907 -19.433   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.241 -18.663   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      37.241 -17.123   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.201 -20.953   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.535 -21.723   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.868 -20.953   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.202 -21.723   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.536 -20.953   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.869 -21.723   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.203 -21.723   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.537 -20.953   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.870 -21.723   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.204 -21.723   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.538 -20.953   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.871 -21.723   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.205 -20.953   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.539 -21.723   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.873 -20.953   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.206 -21.723   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.540 -20.953   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.874 -21.723   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      39.874 -23.263   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      42.699 -20.405   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   55                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   34                                                       
CONECT    6    2   53                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   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    5                                                  
CONECT   35   34                                                            
CONECT   36   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   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    6                                                  
CONECT   54   53                                                            
CONECT   55    2                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END
Download

3D PDB for HMDB0008138 (PC(18:2(9Z,12Z)/18:2(9Z,12Z)))

COMPND    HMDB0008138
HETATM    1  C1  UNL     1       4.328  -3.695   3.938  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.242  -3.702   5.053  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.726  -2.874   6.190  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.843  -2.821   7.346  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.491  -2.204   7.198  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.628  -2.868   6.252  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.010  -2.400   5.221  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.041  -1.080   4.665  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.620  -0.001   5.337  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.630   0.704   4.849  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.254   0.516   3.543  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.122   1.795   2.707  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.785   2.940   3.400  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.690   4.220   2.616  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.242   4.611   2.378  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.135   5.906   1.638  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.763   5.950   0.298  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.212   5.003  -0.702  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.583   3.804  -0.775  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.251   5.394  -1.615  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.360   4.674  -2.609  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.124   3.449  -2.217  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.633   2.855  -3.525  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.555   3.751  -4.097  1.00  0.00           O  
HETATM   25  P1  UNL     1      -3.155   3.161  -5.553  1.00  0.00           P  
HETATM   26  O4  UNL     1      -4.651   3.370  -5.547  1.00  0.00           O  
HETATM   27  O5  UNL     1      -2.782   1.517  -5.663  1.00  0.00           O1-
HETATM   28  O6  UNL     1      -2.433   3.931  -6.879  1.00  0.00           O  
HETATM   29  C22 UNL     1      -3.048   3.548  -8.047  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.424   4.221  -9.235  1.00  0.00           C  
HETATM   31  N1  UNL     1      -1.033   3.944  -9.421  1.00  0.00           N1+
HETATM   32  C24 UNL     1      -0.185   4.930  -8.759  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.656   2.601  -9.023  1.00  0.00           C  
HETATM   34  C26 UNL     1      -0.762   4.020 -10.862  1.00  0.00           C  
HETATM   35  O7  UNL     1      -2.167   3.658  -1.306  1.00  0.00           O  
HETATM   36  C27 UNL     1      -2.240   2.948  -0.075  1.00  0.00           C  
HETATM   37  O8  UNL     1      -1.306   2.151   0.080  1.00  0.00           O  
HETATM   38  C28 UNL     1      -3.359   3.217   0.839  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.709   2.185   1.824  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.282   0.903   1.402  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.401   0.097   0.476  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.072  -1.194   0.094  1.00  0.00           C  
HETATM   43  C33 UNL     1      -3.316  -2.148  -0.721  1.00  0.00           C  
HETATM   44  C34 UNL     1      -2.784  -1.779  -2.057  1.00  0.00           C  
HETATM   45  C35 UNL     1      -1.715  -0.804  -2.159  1.00  0.00           C  
HETATM   46  C36 UNL     1      -0.525  -1.037  -2.713  1.00  0.00           C  
HETATM   47  C37 UNL     1      -0.151  -2.336  -3.299  1.00  0.00           C  
HETATM   48  C38 UNL     1       1.015  -2.946  -2.656  1.00  0.00           C  
HETATM   49  C39 UNL     1       0.969  -4.137  -2.083  1.00  0.00           C  
HETATM   50  C40 UNL     1      -0.192  -5.016  -1.991  1.00  0.00           C  
HETATM   51  C41 UNL     1      -0.721  -5.420  -0.686  1.00  0.00           C  
HETATM   52  C42 UNL     1       0.048  -6.257   0.254  1.00  0.00           C  
HETATM   53  C43 UNL     1       1.358  -5.768   0.772  1.00  0.00           C  
HETATM   54  C44 UNL     1       1.911  -6.776   1.817  1.00  0.00           C  
HETATM   55  H1  UNL     1       5.280  -4.015   4.382  1.00  0.00           H  
HETATM   56  H2  UNL     1       4.432  -2.682   3.537  1.00  0.00           H  
HETATM   57  H3  UNL     1       3.987  -4.439   3.196  1.00  0.00           H  
HETATM   58  H4  UNL     1       3.083  -4.743   5.373  1.00  0.00           H  
HETATM   59  H5  UNL     1       2.370  -3.298   4.534  1.00  0.00           H  
HETATM   60  H6  UNL     1       4.766  -3.226   6.466  1.00  0.00           H  
HETATM   61  H7  UNL     1       3.840  -1.798   5.810  1.00  0.00           H  
HETATM   62  H8  UNL     1       2.692  -3.881   7.770  1.00  0.00           H  
HETATM   63  H9  UNL     1       3.389  -2.339   8.222  1.00  0.00           H  
HETATM   64  H10 UNL     1       0.984  -2.182   8.251  1.00  0.00           H  
HETATM   65  H11 UNL     1       1.667  -1.125   7.039  1.00  0.00           H  
HETATM   66  H12 UNL     1       0.464  -3.994   6.447  1.00  0.00           H  
HETATM   67  H13 UNL     1      -0.615  -3.171   4.636  1.00  0.00           H  
HETATM   68  H14 UNL     1       0.232  -1.111   3.554  1.00  0.00           H  
HETATM   69  H15 UNL     1      -1.163  -0.731   4.589  1.00  0.00           H  
HETATM   70  H16 UNL     1       0.219   0.315   6.347  1.00  0.00           H  
HETATM   71  H17 UNL     1       2.021   1.500   5.512  1.00  0.00           H  
HETATM   72  H18 UNL     1       1.865  -0.314   2.975  1.00  0.00           H  
HETATM   73  H19 UNL     1       3.366   0.367   3.622  1.00  0.00           H  
HETATM   74  H20 UNL     1       1.052   1.958   2.505  1.00  0.00           H  
HETATM   75  H21 UNL     1       2.684   1.584   1.772  1.00  0.00           H  
HETATM   76  H22 UNL     1       3.839   2.667   3.617  1.00  0.00           H  
HETATM   77  H23 UNL     1       2.272   3.150   4.381  1.00  0.00           H  
HETATM   78  H24 UNL     1       3.229   4.080   1.643  1.00  0.00           H  
HETATM   79  H25 UNL     1       3.232   5.000   3.160  1.00  0.00           H  
HETATM   80  H26 UNL     1       0.725   3.838   1.790  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.784   4.745   3.370  1.00  0.00           H  
HETATM   82  H28 UNL     1       0.085   6.275   1.641  1.00  0.00           H  
HETATM   83  H29 UNL     1       1.687   6.666   2.272  1.00  0.00           H  
HETATM   84  H30 UNL     1       2.843   5.707   0.402  1.00  0.00           H  
HETATM   85  H31 UNL     1       1.722   7.002  -0.062  1.00  0.00           H  
HETATM   86  H32 UNL     1       0.342   4.345  -3.425  1.00  0.00           H  
HETATM   87  H33 UNL     1      -1.060   5.373  -3.166  1.00  0.00           H  
HETATM   88  H34 UNL     1      -0.426   2.713  -1.779  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.137   1.902  -3.427  1.00  0.00           H  
HETATM   90  H36 UNL     1      -0.789   2.749  -4.231  1.00  0.00           H  
HETATM   91  H37 UNL     1      -4.124   3.880  -8.036  1.00  0.00           H  
HETATM   92  H38 UNL     1      -3.089   2.446  -8.191  1.00  0.00           H  
HETATM   93  H39 UNL     1      -2.984   4.014 -10.164  1.00  0.00           H  
HETATM   94  H40 UNL     1      -2.515   5.333  -9.058  1.00  0.00           H  
HETATM   95  H41 UNL     1       0.207   4.529  -7.796  1.00  0.00           H  
HETATM   96  H42 UNL     1       0.670   5.210  -9.439  1.00  0.00           H  
HETATM   97  H43 UNL     1      -0.774   5.851  -8.626  1.00  0.00           H  
HETATM   98  H44 UNL     1      -1.289   1.896  -9.601  1.00  0.00           H  
HETATM   99  H45 UNL     1       0.431   2.497  -9.277  1.00  0.00           H  
HETATM  100  H46 UNL     1      -0.755   2.468  -7.935  1.00  0.00           H  
HETATM  101  H47 UNL     1      -0.407   5.043 -11.076  1.00  0.00           H  
HETATM  102  H48 UNL     1       0.075   3.340 -11.123  1.00  0.00           H  
HETATM  103  H49 UNL     1      -1.694   3.772 -11.398  1.00  0.00           H  
HETATM  104  H50 UNL     1      -4.251   3.601   0.270  1.00  0.00           H  
HETATM  105  H51 UNL     1      -3.049   4.142   1.436  1.00  0.00           H  
HETATM  106  H52 UNL     1      -2.763   1.987   2.446  1.00  0.00           H  
HETATM  107  H53 UNL     1      -4.380   2.654   2.625  1.00  0.00           H  
HETATM  108  H54 UNL     1      -5.261   1.020   0.867  1.00  0.00           H  
HETATM  109  H55 UNL     1      -4.442   0.252   2.321  1.00  0.00           H  
HETATM  110  H56 UNL     1      -3.418   0.705  -0.464  1.00  0.00           H  
HETATM  111  H57 UNL     1      -2.405  -0.097   0.860  1.00  0.00           H  
HETATM  112  H58 UNL     1      -4.491  -1.648   1.034  1.00  0.00           H  
HETATM  113  H59 UNL     1      -5.029  -0.963  -0.494  1.00  0.00           H  
HETATM  114  H60 UNL     1      -2.459  -2.614  -0.099  1.00  0.00           H  
HETATM  115  H61 UNL     1      -4.032  -3.023  -0.919  1.00  0.00           H  
HETATM  116  H62 UNL     1      -3.668  -1.312  -2.625  1.00  0.00           H  
HETATM  117  H63 UNL     1      -2.596  -2.726  -2.625  1.00  0.00           H  
HETATM  118  H64 UNL     1      -1.859   0.212  -1.776  1.00  0.00           H  
HETATM  119  H65 UNL     1       0.194  -0.192  -2.717  1.00  0.00           H  
HETATM  120  H66 UNL     1      -0.963  -3.001  -3.568  1.00  0.00           H  
HETATM  121  H67 UNL     1       0.266  -2.027  -4.350  1.00  0.00           H  
HETATM  122  H68 UNL     1       1.952  -2.397  -2.651  1.00  0.00           H  
HETATM  123  H69 UNL     1       1.924  -4.500  -1.652  1.00  0.00           H  
HETATM  124  H70 UNL     1       0.057  -5.994  -2.563  1.00  0.00           H  
HETATM  125  H71 UNL     1      -1.064  -4.646  -2.601  1.00  0.00           H  
HETATM  126  H72 UNL     1      -1.755  -5.879  -0.819  1.00  0.00           H  
HETATM  127  H73 UNL     1      -0.985  -4.446  -0.137  1.00  0.00           H  
HETATM  128  H74 UNL     1      -0.627  -6.440   1.153  1.00  0.00           H  
HETATM  129  H75 UNL     1       0.173  -7.307  -0.190  1.00  0.00           H  
HETATM  130  H76 UNL     1       2.113  -5.891  -0.058  1.00  0.00           H  
HETATM  131  H77 UNL     1       1.329  -4.796   1.232  1.00  0.00           H  
HETATM  132  H78 UNL     1       1.393  -6.636   2.784  1.00  0.00           H  
HETATM  133  H79 UNL     1       1.716  -7.767   1.394  1.00  0.00           H  
HETATM  134  H80 UNL     1       2.986  -6.565   1.986  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7    7   66
CONECT    7    8   67
CONECT    8    9   68   69
CONECT    9   10   10   70
CONECT   10   11   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   86   87
CONECT   22   23   35   88
CONECT   23   24   89   90
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   28   29
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   33   34
CONECT   32   95   96   97
CONECT   33   98   99  100
CONECT   34  101  102  103
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46   46  118
CONECT   46   47  119
CONECT   47   48  120  121
CONECT   48   49   49  122
CONECT   49   50  123
CONECT   50   51  124  125
CONECT   51   52  126  127
CONECT   52   53  128  129
CONECT   53   54  130  131
CONECT   54  132  133  134
END
Download

SMILES for HMDB0008138 (PC(18:2(9Z,12Z)/18:2(9Z,12Z)))

[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Download

INCHI for HMDB0008138 (PC(18:2(9Z,12Z)/18:2(9Z,12Z)))

InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-2,3-Bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphateChEBI
(2R)-2,3-Bis{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphateChEBI
1,2-Di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholineChEBI
1,2-Di-O-linoleoyl-sn-glycero-3-phosphocholineChEBI
1,2-Dilinoleoyl-sn-glycero-3-phosphocholineChEBI
DI-linoleoyl-3-sn-phosphatidylcholineChEBI
DilinoleoylphosphatidylcholineChEBI
DL-PCChEBI
DLNPCChEBI
DLPCChEBI
GPCho(18:2/18:2)ChEBI
GPCho(18:2n6/18:2n6)ChEBI
GPCho(18:2W6/18:2W6)ChEBI
L-DilinoleoyllecithinChEBI
PC(18:2/18:2)ChEBI
PC(18:2n6/18:2n6)ChEBI
PC(18:2W6/18:2W6)ChEBI
Phosphatidylcholine(18:2/18:2)ChEBI
Phosphatidylcholine(18:2n6/18:2n6)ChEBI
Phosphatidylcholine(18:2W6/18:2W6)ChEBI
(2R)-2,3-Bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphoric acidGenerator
(2R)-2,3-Bis{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphoric acidGenerator
1,2-Linoleoylphosphatidylcholine, 14C-labeled CPD, (R-(all Z))-isomerHMDB
1,2-Dilinoleoyl-3-glycerophosphocholineHMDB
1,2-LinoleoylphosphatidylcholineHMDB
DLPC LipidHMDB
DilinoleoyllecithinHMDB
Dilinoleoyl phosphatidylcholineHMDB
1,2-Linoleoyl-sn-glycero-3-phosphocholineHMDB
1,2-Linoleoylphosphatidylcholine, (R-(all Z))-isomerHMDB
Phosphatidylcholine(36:4)HMDB
LecithinHMDB
PC(36:4)HMDB
1,2-Dilinoleoyl-rac-glycero-3-phosphocholineHMDB
1,2-Di(9Z,12Z-octadecadienoyl)-rac-glycero-3-phosphocholineHMDB
GPCho(36:4)HMDB
1,2-Dilinoleoyl-GPCHMDB
PC(18:2(9Z,12Z)/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC44H80NO8P
Average Molecular Weight782.0817
Monoisotopic Molecular Weight781.562155053
IUPAC Name(2-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry Number998-06-1
SMILES
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1
InChI KeyFVXDQWZBHIXIEJ-LNDKUQBDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Phosphocholine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic salt
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process