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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (77)transporters (1) Show 78 proteins XML

enzymes (77)transporters (1) Show 78 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:28:55 UTC

Update Date

2022-03-06 23:24:15 UTC

HMDB ID

HMDB0256164

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PC(18:3(9Z,12Z,15Z)/19:0)

Description

trimethyl(2-{[2-(nonadecanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphonato]oxy}ethyl)azanium 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. Based on a literature review very few articles have been published on trimethyl(2-{[2-(nonadecanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphonato]oxy}ethyl)azanium. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pc(18:3(9z,12z,15z)/19:0) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically PC(18:3(9Z,12Z,15Z)/19:0) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112118292D          

 55 54  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0749    7.9401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   30.8999    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    5.4651    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.0585    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8835    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 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  2  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  CHG  2  48  -1  52   1
M  END

HMDB0256164
     RDKit          3D
PC(18:3(9Z,12Z,15Z)/19:0)
139138  0  0  0  0  0  0  0  0999 V2000
  -10.5623   -1.3912   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1444   -1.7442   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2013   -1.3844    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1775   -0.5884    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1531    0.2499    2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8123    0.1896    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1963    1.2108    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    1.1130    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512   -0.2466    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -0.9266   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -2.2990   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -3.3232   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   -2.9684   -2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -2.8585   -3.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -2.5740   -4.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -2.4181   -4.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -1.2591   -4.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -1.1387   -4.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -2.0015   -5.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.0585   -4.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    0.3368   -4.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -0.6689   -3.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -0.9875   -2.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.9056   -1.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -2.0752   -0.1656 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2951   -3.1058   -0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -2.5769    0.9501 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8092   -0.5703    0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -0.4587    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    0.8789    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    2.0112   -0.0085 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8485    2.2332    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    3.1838    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    2.0101   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -0.1658   -3.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.5247   -4.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688   -1.5213   -5.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    0.2735   -4.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -0.3635   -3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531    0.4032   -2.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126    1.7391   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531    2.6697   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726    2.1501   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112    1.7586    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6733    2.7955    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580    2.2703    2.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    1.0944    2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    0.5727    3.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    1.5023    4.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    1.9489    3.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    2.9023    3.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    2.5376    5.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    2.1488    6.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    3.1688    6.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704    2.5540    8.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8168   -1.7440   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5347   -1.8426   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6963   -0.2923   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1588   -1.3370   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0570   -2.8637   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2130   -1.9003    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1940   -0.5338    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1650    0.0609    3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5698    1.3197    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2487   -0.7472    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034    2.1614    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    1.8611    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8838    1.4004   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732   -0.6835    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210   -0.4776   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -2.5836    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -2.3488   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1038   -3.2993   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -4.3445   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5350   -3.7670   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4980   -1.9902   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -2.0427   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -3.8067   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -3.3839   -5.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -1.6229   -4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -3.3404   -4.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -2.2517   -6.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -1.3077   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -0.3136   -4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.3327   -5.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    1.3475   -4.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -1.5611   -4.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.0349   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -1.3685   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -1.2245    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.7175   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    1.0071    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    0.9443    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    1.5785    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.1174   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    3.2920    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    3.5247    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    2.9965    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    4.0346   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    1.0054   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.3931   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    2.6884   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    1.2742   -3.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625    0.2879   -5.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -1.4262   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -0.4645   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907   -0.2026   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4448    0.5590   -3.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5698    1.5714   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358    2.2669   -3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1707    2.8422   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    3.6605   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453    1.2642   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0483    2.9223   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    1.4119    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482    0.8285    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2020    3.7275    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    3.0803    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7985    1.9569    3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130    3.0550    3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    0.2617    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896    1.2896    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -0.3381    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    0.2006    4.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    0.9432    5.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    2.3849    4.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    2.3416    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    1.0433    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    3.9210    4.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    3.1845    3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    3.3623    5.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.6629    4.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.1376    6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    2.1686    7.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    3.4143    6.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    4.1148    7.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    3.2631    8.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    2.0268    8.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    1.7317    7.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 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
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 31 34  1  0
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 39105  1  0
 39106  1  0
 40107  1  0
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 41110  1  0
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 42112  1  0
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 50127  1  0
 50128  1  0
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 51130  1  0
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 52132  1  0
 53133  1  0
 53134  1  0
 54135  1  0
 54136  1  0
 55137  1  0
 55138  1  0
 55139  1  0
M  CHG  2  27  -1  31   1
M  END


  Mrv1652309112118292D          

 55 54  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0749    7.9401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   30.8999    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710    5.4651    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.0585    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8835    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 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  2  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  CHG  2  48  -1  52   1
M  END
> <DATABASE_ID>
HMDB0256164

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,43H,6-8,10,12-14,16,18-20,22,24-42H2,1-5H3

> <INCHI_KEY>
OOYQEEUUQRMQKL-UHFFFAOYSA-N

> <FORMULA>
C45H84NO8P

> <MOLECULAR_WEIGHT>
798.14

> <EXACT_MASS>
797.593455667

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.61056380291396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[2-(nonadecanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
9.25087473419492

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
242.2199

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[2-(nonadecanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256164
     RDKit          3D
PC(18:3(9Z,12Z,15Z)/19:0)
139138  0  0  0  0  0  0  0  0999 V2000
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  -11.2013   -1.3844    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1963    1.2108    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    1.1130    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512   -0.2466    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -0.9266   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -2.2990   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -3.3232   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8168   -1.7440   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5347   -1.8426   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1650    0.0609    3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5698    1.3197    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2487   -0.7472    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034    2.1614    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    1.8611    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8838    1.4004   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1732   -0.6835    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3440   -2.5836    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -2.3488   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5350   -3.7670   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0574   -2.0427   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9307   -3.3839   -5.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -1.6229   -4.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -3.3404   -4.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -2.2517   -6.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -1.3077   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -0.3136   -4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.3327   -5.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4576   -0.0349   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -1.3685   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -1.2245    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.7175   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    1.0071    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    0.9443    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    1.5785    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.1174   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    3.2920    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    3.5247    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    2.9965    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    4.0346   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    1.0054   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.3931   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    2.6884   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    1.2742   -3.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625    0.2879   -5.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -1.4262   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -0.4645   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907   -0.2026   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4448    0.5590   -3.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5698    1.5714   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358    2.2669   -3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1707    2.8422   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    3.6605   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453    1.2642   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0483    2.9223   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    1.4119    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482    0.8285    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2020    3.7275    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    3.0803    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7985    1.9569    3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130    3.0550    3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    0.2617    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896    1.2896    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -0.3381    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    0.2006    4.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    0.9432    5.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    2.3849    4.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    2.3416    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    1.0433    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    3.9210    4.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    3.1845    3.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    3.3623    5.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.6629    4.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.1376    6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    2.1686    7.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    3.4143    6.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    4.1148    7.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    3.2631    8.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    2.0268    8.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    1.7317    7.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 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  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
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  8 67  1  0
  8 68  1  0
  9 69  1  0
 10 70  1  0
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 17 84  1  0
 21 85  1  0
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 22 87  1  0
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 23 89  1  0
 29 90  1  0
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 30 92  1  0
 30 93  1  0
 32 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 34101  1  0
 34102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
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 41110  1  0
 42111  1  0
 42112  1  0
 43113  1  0
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 44115  1  0
 44116  1  0
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 45118  1  0
 46119  1  0
 46120  1  0
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 50127  1  0
 50128  1  0
 51129  1  0
 51130  1  0
 52131  1  0
 52132  1  0
 53133  1  0
 53134  1  0
 54135  1  0
 54136  1  0
 55137  1  0
 55138  1  0
 55139  1  0
M  CHG  2  27  -1  31   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      29.673  18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      53.679  17.132   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      55.013  19.442   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      59.014  18.672   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      60.347  20.982   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      71.017  19.442   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      72.350  18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      73.684  19.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      73.684  20.982   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      75.018  21.752   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      75.018  23.292   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      73.684  24.062   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      73.684  25.602   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      72.350  26.372   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      71.017  25.602   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      56.346  17.132   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      57.680  16.362   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0      57.680  14.822   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0      59.220  14.822   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      56.140  14.822   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0      57.680  13.282   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      56.346  12.512   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      56.346  10.972   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      55.013  10.202   0.000  0.00  0.00           N+1
HETATM   53  C   UNK     0      54.243  11.535   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      55.783   8.868   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      53.679   9.432   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   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                                                       
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                                                            
CONECT   44   22   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

COMPND    HMDB0256164
HETATM    1  C1  UNL     1     -10.562  -1.391  -1.839  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.144  -1.744  -0.406  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.201  -1.384   0.550  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.178  -0.588   1.564  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.153   0.250   2.176  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.812   0.190   1.639  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.196   1.211   1.085  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.811   1.113   0.540  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.251  -0.247   0.701  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.843  -0.927  -0.353  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.274  -2.299  -0.246  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.012  -3.323  -1.049  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.985  -2.968  -2.541  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.542  -2.858  -3.002  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.445  -2.574  -4.480  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.986  -2.418  -4.907  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.349  -1.259  -4.232  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.900  -1.139  -4.641  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.334  -2.001  -5.340  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.182  -0.058  -4.236  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.115   0.337  -4.406  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.102  -0.669  -3.761  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.529  -0.987  -2.406  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.217  -1.906  -1.662  1.00  0.00           O  
HETATM   25  P1  UNL     1       1.374  -2.075  -0.166  1.00  0.00           P  
HETATM   26  O4  UNL     1       0.295  -3.106  -0.287  1.00  0.00           O  
HETATM   27  O5  UNL     1       2.539  -2.577   0.950  1.00  0.00           O1-
HETATM   28  O6  UNL     1       0.809  -0.570   0.345  1.00  0.00           O  
HETATM   29  C22 UNL     1      -0.571  -0.459   0.244  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.044   0.879   0.698  1.00  0.00           C  
HETATM   31  N1  UNL     1      -0.540   2.011  -0.009  1.00  0.00           N1+
HETATM   32  C24 UNL     1       0.848   2.233   0.276  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.249   3.184   0.543  1.00  0.00           C  
HETATM   34  C26 UNL     1      -0.805   2.010  -1.430  1.00  0.00           C  
HETATM   35  O7  UNL     1       3.371  -0.166  -3.754  1.00  0.00           O  
HETATM   36  C27 UNL     1       4.495  -0.525  -4.341  1.00  0.00           C  
HETATM   37  O8  UNL     1       4.569  -1.521  -5.099  1.00  0.00           O  
HETATM   38  C28 UNL     1       5.784   0.273  -4.118  1.00  0.00           C  
HETATM   39  C29 UNL     1       6.594  -0.364  -3.042  1.00  0.00           C  
HETATM   40  C30 UNL     1       7.853   0.403  -2.685  1.00  0.00           C  
HETATM   41  C31 UNL     1       7.413   1.739  -2.186  1.00  0.00           C  
HETATM   42  C32 UNL     1       8.453   2.670  -1.698  1.00  0.00           C  
HETATM   43  C33 UNL     1       9.273   2.150  -0.556  1.00  0.00           C  
HETATM   44  C34 UNL     1       8.511   1.759   0.650  1.00  0.00           C  
HETATM   45  C35 UNL     1       7.673   2.796   1.304  1.00  0.00           C  
HETATM   46  C36 UNL     1       6.958   2.270   2.541  1.00  0.00           C  
HETATM   47  C37 UNL     1       6.057   1.094   2.254  1.00  0.00           C  
HETATM   48  C38 UNL     1       5.352   0.573   3.437  1.00  0.00           C  
HETATM   49  C39 UNL     1       4.394   1.502   4.137  1.00  0.00           C  
HETATM   50  C40 UNL     1       3.267   1.949   3.297  1.00  0.00           C  
HETATM   51  C41 UNL     1       2.285   2.902   3.872  1.00  0.00           C  
HETATM   52  C42 UNL     1       1.436   2.538   5.004  1.00  0.00           C  
HETATM   53  C43 UNL     1       1.999   2.149   6.306  1.00  0.00           C  
HETATM   54  C44 UNL     1       2.900   3.169   6.962  1.00  0.00           C  
HETATM   55  C45 UNL     1       3.370   2.554   8.278  1.00  0.00           C  
HETATM   56  H1  UNL     1      -9.817  -1.744  -2.552  1.00  0.00           H  
HETATM   57  H2  UNL     1     -11.535  -1.843  -2.106  1.00  0.00           H  
HETATM   58  H3  UNL     1     -10.696  -0.292  -1.927  1.00  0.00           H  
HETATM   59  H4  UNL     1      -9.159  -1.337  -0.189  1.00  0.00           H  
HETATM   60  H5  UNL     1     -10.057  -2.864  -0.390  1.00  0.00           H  
HETATM   61  H6  UNL     1     -12.213  -1.900   0.374  1.00  0.00           H  
HETATM   62  H7  UNL     1     -12.194  -0.534   2.107  1.00  0.00           H  
HETATM   63  H8  UNL     1     -10.165   0.061   3.307  1.00  0.00           H  
HETATM   64  H9  UNL     1     -10.570   1.320   2.144  1.00  0.00           H  
HETATM   65  H10 UNL     1      -8.249  -0.747   1.732  1.00  0.00           H  
HETATM   66  H11 UNL     1      -8.703   2.161   1.017  1.00  0.00           H  
HETATM   67  H12 UNL     1      -6.126   1.861   0.999  1.00  0.00           H  
HETATM   68  H13 UNL     1      -6.884   1.400  -0.546  1.00  0.00           H  
HETATM   69  H14 UNL     1      -6.173  -0.684   1.689  1.00  0.00           H  
HETATM   70  H15 UNL     1      -5.921  -0.478  -1.330  1.00  0.00           H  
HETATM   71  H16 UNL     1      -5.344  -2.584   0.855  1.00  0.00           H  
HETATM   72  H17 UNL     1      -4.202  -2.349  -0.474  1.00  0.00           H  
HETATM   73  H18 UNL     1      -7.104  -3.299  -0.759  1.00  0.00           H  
HETATM   74  H19 UNL     1      -5.631  -4.345  -0.894  1.00  0.00           H  
HETATM   75  H20 UNL     1      -6.535  -3.767  -3.069  1.00  0.00           H  
HETATM   76  H21 UNL     1      -6.498  -1.990  -2.619  1.00  0.00           H  
HETATM   77  H22 UNL     1      -4.057  -2.043  -2.431  1.00  0.00           H  
HETATM   78  H23 UNL     1      -4.008  -3.807  -2.807  1.00  0.00           H  
HETATM   79  H24 UNL     1      -4.931  -3.384  -5.049  1.00  0.00           H  
HETATM   80  H25 UNL     1      -4.970  -1.623  -4.697  1.00  0.00           H  
HETATM   81  H26 UNL     1      -2.408  -3.340  -4.671  1.00  0.00           H  
HETATM   82  H27 UNL     1      -2.970  -2.252  -6.007  1.00  0.00           H  
HETATM   83  H28 UNL     1      -2.403  -1.308  -3.120  1.00  0.00           H  
HETATM   84  H29 UNL     1      -2.872  -0.314  -4.555  1.00  0.00           H  
HETATM   85  H30 UNL     1       1.334   0.333  -5.517  1.00  0.00           H  
HETATM   86  H31 UNL     1       1.312   1.348  -4.034  1.00  0.00           H  
HETATM   87  H32 UNL     1       2.051  -1.561  -4.396  1.00  0.00           H  
HETATM   88  H33 UNL     1       1.458  -0.035  -1.838  1.00  0.00           H  
HETATM   89  H34 UNL     1       0.494  -1.368  -2.580  1.00  0.00           H  
HETATM   90  H35 UNL     1      -1.046  -1.225   0.921  1.00  0.00           H  
HETATM   91  H36 UNL     1      -0.869  -0.718  -0.776  1.00  0.00           H  
HETATM   92  H37 UNL     1      -0.766   1.007   1.761  1.00  0.00           H  
HETATM   93  H38 UNL     1      -2.173   0.944   0.698  1.00  0.00           H  
HETATM   94  H39 UNL     1       1.238   1.578   1.059  1.00  0.00           H  
HETATM   95  H40 UNL     1       1.403   2.117  -0.699  1.00  0.00           H  
HETATM   96  H41 UNL     1       1.052   3.292   0.613  1.00  0.00           H  
HETATM   97  H42 UNL     1      -0.816   3.525   1.485  1.00  0.00           H  
HETATM   98  H43 UNL     1      -2.335   2.996   0.624  1.00  0.00           H  
HETATM   99  H44 UNL     1      -1.112   4.035  -0.186  1.00  0.00           H  
HETATM  100  H45 UNL     1      -0.949   1.005  -1.834  1.00  0.00           H  
HETATM  101  H46 UNL     1       0.131   2.393  -1.929  1.00  0.00           H  
HETATM  102  H47 UNL     1      -1.642   2.688  -1.652  1.00  0.00           H  
HETATM  103  H48 UNL     1       5.450   1.274  -3.829  1.00  0.00           H  
HETATM  104  H49 UNL     1       6.362   0.288  -5.050  1.00  0.00           H  
HETATM  105  H50 UNL     1       6.836  -1.426  -3.306  1.00  0.00           H  
HETATM  106  H51 UNL     1       6.012  -0.465  -2.078  1.00  0.00           H  
HETATM  107  H52 UNL     1       8.391  -0.203  -1.949  1.00  0.00           H  
HETATM  108  H53 UNL     1       8.445   0.559  -3.622  1.00  0.00           H  
HETATM  109  H54 UNL     1       6.570   1.571  -1.488  1.00  0.00           H  
HETATM  110  H55 UNL     1       6.936   2.267  -3.077  1.00  0.00           H  
HETATM  111  H56 UNL     1       9.171   2.842  -2.552  1.00  0.00           H  
HETATM  112  H57 UNL     1       7.994   3.661  -1.524  1.00  0.00           H  
HETATM  113  H58 UNL     1       9.845   1.264  -0.918  1.00  0.00           H  
HETATM  114  H59 UNL     1      10.048   2.922  -0.322  1.00  0.00           H  
HETATM  115  H60 UNL     1       9.258   1.412   1.428  1.00  0.00           H  
HETATM  116  H61 UNL     1       7.948   0.829   0.411  1.00  0.00           H  
HETATM  117  H62 UNL     1       8.202   3.727   1.547  1.00  0.00           H  
HETATM  118  H63 UNL     1       6.850   3.080   0.586  1.00  0.00           H  
HETATM  119  H64 UNL     1       7.798   1.957   3.232  1.00  0.00           H  
HETATM  120  H65 UNL     1       6.413   3.055   3.070  1.00  0.00           H  
HETATM  121  H66 UNL     1       6.735   0.262   1.905  1.00  0.00           H  
HETATM  122  H67 UNL     1       5.390   1.290   1.378  1.00  0.00           H  
HETATM  123  H68 UNL     1       4.782  -0.338   3.119  1.00  0.00           H  
HETATM  124  H69 UNL     1       6.080   0.201   4.179  1.00  0.00           H  
HETATM  125  H70 UNL     1       4.039   0.943   5.010  1.00  0.00           H  
HETATM  126  H71 UNL     1       4.958   2.385   4.535  1.00  0.00           H  
HETATM  127  H72 UNL     1       3.590   2.342   2.290  1.00  0.00           H  
HETATM  128  H73 UNL     1       2.636   1.043   2.980  1.00  0.00           H  
HETATM  129  H74 UNL     1       2.774   3.921   4.055  1.00  0.00           H  
HETATM  130  H75 UNL     1       1.568   3.185   3.021  1.00  0.00           H  
HETATM  131  H76 UNL     1       0.679   3.362   5.146  1.00  0.00           H  
HETATM  132  H77 UNL     1       0.787   1.663   4.675  1.00  0.00           H  
HETATM  133  H78 UNL     1       2.346   1.138   6.431  1.00  0.00           H  
HETATM  134  H79 UNL     1       1.070   2.169   7.017  1.00  0.00           H  
HETATM  135  H80 UNL     1       3.802   3.414   6.385  1.00  0.00           H  
HETATM  136  H81 UNL     1       2.362   4.115   7.240  1.00  0.00           H  
HETATM  137  H82 UNL     1       3.951   3.263   8.903  1.00  0.00           H  
HETATM  138  H83 UNL     1       2.562   2.027   8.803  1.00  0.00           H  
HETATM  139  H84 UNL     1       4.084   1.732   7.971  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4    4   61
CONECT    4    5   62
CONECT    5    6   63   64
CONECT    6    7    7   65
CONECT    7    8   66
CONECT    8    9   67   68
CONECT    9   10   10   69
CONECT   10   11   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   85   86
CONECT   22   23   35   87
CONECT   23   24   88   89
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   28   29
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   33   34
CONECT   32   94   95   96
CONECT   33   97   98   99
CONECT   34  100  101  102
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42  109  110
CONECT   42   43  111  112
CONECT   43   44  113  114
CONECT   44   45  115  116
CONECT   45   46  117  118
CONECT   46   47  119  120
CONECT   47   48  121  122
CONECT   48   49  123  124
CONECT   49   50  125  126
CONECT   50   51  127  128
CONECT   51   52  129  130
CONECT   52   53  131  132
CONECT   53   54  133  134
CONECT   54   55  135  136
CONECT   55  137  138  139
END

HMDB0256164
     RDKit          3D
PC(18:3(9Z,12Z,15Z)/19:0)
139138  0  0  0  0  0  0  0  0999 V2000
  -10.5623   -1.3912   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1444   -1.7442   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2013   -1.3844    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1775   -0.5884    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1531    0.2499    2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8123    0.1896    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1963    1.2108    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    1.1130    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512   -0.2466    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -0.9266   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -2.2990   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -3.3232   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   -2.9684   -2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -2.8585   -3.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -2.5740   -4.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -2.4181   -4.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -1.2591   -4.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -1.1387   -4.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -2.0015   -5.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -0.0585   -4.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    0.3368   -4.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -0.6689   -3.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -0.9875   -2.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.9056   -1.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -2.0752   -0.1656 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.2951   -3.1058   -0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -2.5769    0.9501 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8092   -0.5703    0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -0.4587    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    0.8789    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    2.0112   -0.0085 N   0  0  0  0  0  4  0  0  0  0  0  0
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M  CHG  2  27  -1  31   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₅H₈₄NO₈P

Average Molecular Weight

798.14

Monoisotopic Molecular Weight

797.593455667

IUPAC Name

trimethyl(2-{[2-(nonadecanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)azanium

Traditional Name

trimethyl(2-{[2-(nonadecanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)azanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,43H,6-8,10,12-14,16,18-20,22,24-42H2,1-5H3

InChI Key

OOYQEEUUQRMQKL-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.92	ALOGPS
logP	9.25	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	242.22 m³·mol⁻¹	ChemAxon
Polarizability	98.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	292.628	30932474
DeepCCS	[M-H]-	290.372	30932474
DeepCCS	[M-2H]-	323.611	30932474
DeepCCS	[M+Na]+	298.54	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PC(18:3(9Z,12Z,15Z)/19:0)	CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C	5370.7	Standard polar	33892256
PC(18:3(9Z,12Z,15Z)/19:0)	CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C	4684.5	Standard non polar	33892256
PC(18:3(9Z,12Z,15Z)/19:0)	CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C	5177.8	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Acyl-protein thioesterase 1

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:: LYPLA1
Uniprot ID:: O75608
Molecular weight:: 24669.355

Enzyme Details

2. Group XV phospholipase A2

General function:: Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:: Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:: PLA2G15
Uniprot ID:: Q8NCC3
Molecular weight:: Not Available

Enzyme Details

3. Calcium-dependent phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:: PLA2G5
Uniprot ID:: P39877
Molecular weight:: 15674.065

Enzyme Details

4. Group IIF secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:: PLA2G2F
Uniprot ID:: Q9BZM2
Molecular weight:: 23256.29

Enzyme Details

5. Cytosolic phospholipase A2

General function:: Involved in metabolic process
Specific function:: Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:: PLA2G4A
Uniprot ID:: P47712
Molecular weight:: 85210.19

Enzyme Details

6. Phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: PLA2G1B
Uniprot ID:: P04054
Molecular weight:: 16359.535

Enzyme Details

7. Group XIIB secretory phospholipase A2-like protein

General function:: Involved in phospholipase A2 activity
Specific function:: Not known; does not seem to have catalytic activity.
Gene Name:: PLA2G12B
Uniprot ID:: Q9BX93
Molecular weight:: Not Available

Enzyme Details

8. Group 10 secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:: PLA2G10
Uniprot ID:: O15496
Molecular weight:: 18153.04

Enzyme Details

9. Group IIE secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:: PLA2G2E
Uniprot ID:: Q9NZK7
Molecular weight:: 15988.525

Enzyme Details

10. Acyl-protein thioesterase 2

General function:: Involved in hydrolase activity
Specific function:: May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:: LYPLA2
Uniprot ID:: O95372
Molecular weight:: 24736.71

Transporters

Enzyme Details

1. Multidrug resistance protein 3

General function:: Involved in ATP binding
Specific function:: Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:: ABCB4
Uniprot ID:: P21439
Molecular weight:: 141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

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Showing metabocard for PC(18:3(9Z,12Z,15Z)/19:0) (HMDB0256164)

MOL for HMDB0256164 (PC(18:3(9Z,12Z,15Z)/19:0))

3D MOL for HMDB0256164 (PC(18:3(9Z,12Z,15Z)/19:0))

3D SDF for HMDB0256164 (PC(18:3(9Z,12Z,15Z)/19:0))

3D-SDF for HMDB0256164 (PC(18:3(9Z,12Z,15Z)/19:0))

PDB for HMDB0256164 (PC(18:3(9Z,12Z,15Z)/19:0))

3D PDB for HMDB0256164 (PC(18:3(9Z,12Z,15Z)/19:0))

SMILES for HMDB0256164 (PC(18:3(9Z,12Z,15Z)/19:0))

INCHI for HMDB0256164 (PC(18:3(9Z,12Z,15Z)/19:0))

Structure for HMDB0256164 (PC(18:3(9Z,12Z,15Z)/19:0))

3D Structure for HMDB0256164 (PC(18:3(9Z,12Z,15Z)/19:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Enzymes

Transporters