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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 16:28:24 UTC

Update Date

2022-03-06 23:24:15 UTC

HMDB ID

HMDB0256156

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PC(16:1(9Z)/17:0)

Description

(2-{[2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium 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 (2-{[2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pc(16:1(9z)/17:0) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically PC(16:1(9Z)/17:0) 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


  Mrv1652309112118282D          

 51 50  0  0  0  0            999 V2000
   14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    7.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.0585    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4085    7.2256    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.2335    6.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    5.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    4.7506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.3921    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2171    4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    4.3381    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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  CHG  2  44  -1  48   1
M  END

HMDB0256156
     RDKit          3D
PC(16:1(9Z)/17:0)
131130  0  0  0  0  0  0  0  0999 V2000
   13.6994   -5.1900    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9130   -5.9574    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5414   -5.1279   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0744   -4.7176   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749   -3.8836   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3057   -3.4645   -1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578   -2.6550   -3.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5022   -1.4199   -3.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498   -0.5973   -1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.1976   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755    0.6221   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497    1.0467   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -0.1656   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0853   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.8230    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.9699    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.5488    0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.5577    2.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    1.6601    2.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    2.4581    1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    3.9199    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    4.5153    0.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    6.1477    0.4613 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5142    6.8926    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    6.5701   -1.1287 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0130    6.4481    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    7.8424    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    8.0918    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    9.4761    0.8344 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4896    9.5335    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   10.1516   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   10.1684    2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    2.3647    1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    1.9043    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    1.6095   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267    1.7976    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    0.3809    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352   -0.3390    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -1.7788    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4918   -1.9402    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5691   -1.2904   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304   -1.6882   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0060   -3.1481   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2864   -3.5752   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4405   -5.0230   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4619   -5.8374   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8984   -5.5154   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4087   -4.2687   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9255   -4.1203   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6935   -5.2262    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1831   -4.9353    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6534   -5.2715    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3629   -5.5731    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9840   -4.1297    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9926   -6.1872    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3541   -6.9067    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7595   -5.7019   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1537   -4.2043   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425   -5.6216   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9549   -4.1042    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3678   -2.9514   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355   -4.4709   -2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916   -4.4129   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0252   -2.9777   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922   -3.1290   -4.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877   -0.9517   -4.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7829    0.3748   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889   -1.0674   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -1.1183   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857    0.4082   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9146    0.0643    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037    1.5609   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    1.6381    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    1.6389   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -0.6856   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -0.8893    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.6828   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.8746   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    1.8401    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.2620    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.6483    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    2.0552    3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    2.0934    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    4.4399    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    3.9999    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    8.1561   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    8.3414    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    7.7226    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    7.5315    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   10.5194    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    9.3335    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    8.7306   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   11.0762   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    9.5020   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   10.4347    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   10.1477    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    9.7517    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   11.2233    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    2.2693    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405    2.4137    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -0.0689    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    0.4381    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    0.1814   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -0.2787   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414   -2.2734    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -2.3010   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533   -3.0437    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5185   -1.6601    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830   -0.1744    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5701   -1.3867    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938   -1.3991   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6281   -1.1525   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145   -3.8249   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1956   -3.4194   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2281   -3.3868    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1257   -3.0248   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6541   -5.0345   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4229   -5.5358   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2321   -6.0382    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3676   -6.8855   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2733   -5.5663   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4697   -6.3670   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2383   -4.2904    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0085   -3.3649   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1846   -3.1827    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2271   -4.0632   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4490   -6.2395    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5446   -5.2396    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8161   -5.7338    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3915   -3.9342    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3375   -4.9040   -0.8462 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  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 16 18  1  0
 18 19  1  0
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 23 24  2  0
 23 25  1  0
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 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
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 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
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 50 51  1  0
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 27 86  1  0
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 31 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 32 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 43113  1  0
 43114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
 47122  1  0
 48123  1  0
 48124  1  0
 49125  1  0
 49126  1  0
 50127  1  0
 50128  1  0
 51129  1  0
 51130  1  0
 51131  1  0
M  CHG  2  25  -1  29   1
M  END


  Mrv1652309112118282D          

 51 50  0  0  0  0            999 V2000
   14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    7.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.0585    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4085    7.2256    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.2335    6.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    5.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    4.7506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.3921    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2171    4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    4.3381    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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  CHG  2  44  -1  48   1
M  END
> <DATABASE_ID>
HMDB0256156

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,39H,6-16,18,20-38H2,1-5H3

> <INCHI_KEY>
OFRWLQSOUIZELQ-UHFFFAOYSA-N

> <FORMULA>
C41H80NO8P

> <MOLECULAR_WEIGHT>
746.064

> <EXACT_MASS>
745.562155538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.99860670850663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
8.196443387528253

> <ALOGPS_LOGS>
-7.54

> <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>
221.58269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256156
     RDKit          3D
PC(16:1(9Z)/17:0)
131130  0  0  0  0  0  0  0  0999 V2000
   13.6994   -5.1900    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9130   -5.9574    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5414   -5.1279   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0744   -4.7176   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749   -3.8836   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3057   -3.4645   -1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2498   -0.5973   -1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.1976   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755    0.6221   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497    1.0467   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -0.1656   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0853   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.8230    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.9699    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.5488    0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.5577    2.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    1.6601    2.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    2.4581    1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    3.9199    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6322    6.1477    0.4613 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5142    6.8926    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2225    7.8424    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    8.0918    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    9.4761    0.8344 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4896    9.5335    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   10.1516   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   10.1684    2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2267    1.7976    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6352   -0.3390    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -1.7788    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4918   -1.9402    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5691   -1.2904   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304   -1.6882   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4405   -5.0230   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8984   -5.5154   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4087   -4.2687   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9255   -4.1203   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6935   -5.2262    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6534   -5.2715    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3629   -5.5731    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9840   -4.1297    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9926   -6.1872    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3541   -6.9067    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7595   -5.7019   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1537   -4.2043   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425   -5.6216   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9549   -4.1042    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3678   -2.9514   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355   -4.4709   -2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916   -4.4129   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0252   -2.9777   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922   -3.1290   -4.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877   -0.9517   -4.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7829    0.3748   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889   -1.0674   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -1.1183   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857    0.4082   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9146    0.0643    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037    1.5609   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    1.6381    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    1.6389   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -0.6856   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -0.8893    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.6828   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.8746   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    1.8401    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.2620    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.6483    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    2.0552    3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    2.0934    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    4.4399    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    3.9999    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    8.1561   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    8.3414    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    7.7226    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    7.5315    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   10.5194    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    9.3335    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    8.7306   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   11.0762   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    9.5020   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   10.4347    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   10.1477    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    9.7517    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   11.2233    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    2.2693    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405    2.4137    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -0.0689    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    0.4381    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    0.1814   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -0.2787   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414   -2.2734    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -2.3010   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533   -3.0437    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5185   -1.6601    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830   -0.1744    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5701   -1.3867    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938   -1.3991   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6281   -1.1525   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145   -3.8249   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1956   -3.4194   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2281   -3.3868    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1257   -3.0248   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6541   -5.0345   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4229   -5.5358   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2321   -6.0382    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3676   -6.8855   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2733   -5.5663   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4697   -6.3670   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2383   -4.2904    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0085   -3.3649   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1846   -3.1827    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2271   -4.0632   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4490   -6.2395    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5446   -5.2396    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8161   -5.7338    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3915   -3.9342    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3375   -4.9040   -0.8462 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  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 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
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 15 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 30 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 32 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 43113  1  0
 43114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
 47122  1  0
 48123  1  0
 48124  1  0
 49125  1  0
 49126  1  0
 50127  1  0
 50128  1  0
 51129  1  0
 51130  1  0
 51131  1  0
M  CHG  2  25  -1  29   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      27.363  17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      48.702  15.798   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      50.035  18.108   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      54.036  17.338   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      55.370  19.648   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      67.373  17.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      68.707  18.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      68.707  19.648   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      70.040  20.418   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      70.040  21.958   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      71.374  22.728   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      71.374  24.268   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      51.369  15.798   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      52.703  15.028   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      52.703  13.488   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      54.243  13.488   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      51.163  13.488   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0      52.703  11.948   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      51.369  11.178   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      51.369   9.638   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      50.035   8.868   0.000  0.00  0.00           N+1
HETATM   49  C   UNK     0      49.265  10.202   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      50.805   7.534   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      48.702   8.098   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   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   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                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   20   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

COMPND    HMDB0256156
HETATM    1  C1  UNL     1      13.699  -5.190   1.666  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.913  -5.957   0.387  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.541  -5.128  -0.819  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.074  -4.718  -0.763  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.775  -3.884  -2.010  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.306  -3.465  -1.974  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.958  -2.655  -3.151  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.502  -1.420  -3.147  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.250  -0.597  -1.952  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.761  -0.198  -1.869  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.575   0.622  -0.619  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.150   1.047  -0.424  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.297  -0.166  -0.324  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.835   0.085  -0.069  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.619   0.823   1.247  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.175   0.970   1.435  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.343   0.549   0.561  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.561   1.558   2.548  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.181   1.660   2.680  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.544   2.458   1.659  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.118   3.920   1.647  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.926   4.515   0.651  1.00  0.00           O  
HETATM   23  P1  UNL     1      -0.632   6.148   0.461  1.00  0.00           P  
HETATM   24  O4  UNL     1      -1.514   6.893   1.462  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.990   6.570  -1.129  1.00  0.00           O1-
HETATM   26  O6  UNL     1       1.013   6.448   0.749  1.00  0.00           O  
HETATM   27  C20 UNL     1       1.222   7.842   0.647  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.683   8.092   0.905  1.00  0.00           C  
HETATM   29  N1  UNL     1       3.047   9.476   0.834  1.00  0.00           N1+
HETATM   30  C22 UNL     1       4.490   9.533   0.612  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.373  10.152  -0.238  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.786  10.168   2.092  1.00  0.00           C  
HETATM   33  O7  UNL     1      -1.930   2.365   1.985  1.00  0.00           O  
HETATM   34  C25 UNL     1      -2.814   1.904   0.982  1.00  0.00           C  
HETATM   35  O8  UNL     1      -2.402   1.610  -0.150  1.00  0.00           O  
HETATM   36  C26 UNL     1      -4.227   1.798   1.366  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.723   0.381   1.522  1.00  0.00           C  
HETATM   38  C28 UNL     1      -4.635  -0.339   0.232  1.00  0.00           C  
HETATM   39  C29 UNL     1      -5.101  -1.779   0.301  1.00  0.00           C  
HETATM   40  C30 UNL     1      -6.492  -1.940   0.761  1.00  0.00           C  
HETATM   41  C31 UNL     1      -7.569  -1.290  -0.019  1.00  0.00           C  
HETATM   42  C32 UNL     1      -7.730  -1.688  -1.431  1.00  0.00           C  
HETATM   43  C33 UNL     1      -8.006  -3.148  -1.642  1.00  0.00           C  
HETATM   44  C34 UNL     1      -9.286  -3.575  -0.881  1.00  0.00           C  
HETATM   45  C35 UNL     1      -9.441  -5.023  -1.205  1.00  0.00           C  
HETATM   46  C36 UNL     1     -10.462  -5.837  -0.568  1.00  0.00           C  
HETATM   47  C37 UNL     1     -11.898  -5.515  -0.665  1.00  0.00           C  
HETATM   48  C38 UNL     1     -12.409  -4.269  -0.060  1.00  0.00           C  
HETATM   49  C39 UNL     1     -13.925  -4.120  -0.211  1.00  0.00           C  
HETATM   50  C40 UNL     1     -14.693  -5.226   0.446  1.00  0.00           C  
HETATM   51  C41 UNL     1     -16.183  -4.935   0.234  1.00  0.00           C  
HETATM   52  H1  UNL     1      12.653  -5.272   2.055  1.00  0.00           H  
HETATM   53  H2  UNL     1      14.363  -5.573   2.497  1.00  0.00           H  
HETATM   54  H3  UNL     1      13.984  -4.130   1.524  1.00  0.00           H  
HETATM   55  H4  UNL     1      14.993  -6.187   0.334  1.00  0.00           H  
HETATM   56  H5  UNL     1      13.354  -6.907   0.420  1.00  0.00           H  
HETATM   57  H6  UNL     1      13.760  -5.702  -1.740  1.00  0.00           H  
HETATM   58  H7  UNL     1      14.154  -4.204  -0.827  1.00  0.00           H  
HETATM   59  H8  UNL     1      11.442  -5.622  -0.729  1.00  0.00           H  
HETATM   60  H9  UNL     1      11.955  -4.104   0.148  1.00  0.00           H  
HETATM   61  H10 UNL     1      12.368  -2.951  -1.977  1.00  0.00           H  
HETATM   62  H11 UNL     1      11.935  -4.471  -2.926  1.00  0.00           H  
HETATM   63  H12 UNL     1       9.692  -4.413  -2.066  1.00  0.00           H  
HETATM   64  H13 UNL     1      10.025  -2.978  -1.042  1.00  0.00           H  
HETATM   65  H14 UNL     1      10.092  -3.129  -4.144  1.00  0.00           H  
HETATM   66  H15 UNL     1       9.288  -0.952  -4.121  1.00  0.00           H  
HETATM   67  H16 UNL     1       9.783   0.375  -2.077  1.00  0.00           H  
HETATM   68  H17 UNL     1       9.589  -1.067  -1.029  1.00  0.00           H  
HETATM   69  H18 UNL     1       7.161  -1.118  -1.885  1.00  0.00           H  
HETATM   70  H19 UNL     1       7.486   0.408  -2.754  1.00  0.00           H  
HETATM   71  H20 UNL     1       7.915   0.064   0.281  1.00  0.00           H  
HETATM   72  H21 UNL     1       8.204   1.561  -0.667  1.00  0.00           H  
HETATM   73  H22 UNL     1       6.078   1.638   0.517  1.00  0.00           H  
HETATM   74  H23 UNL     1       5.842   1.639  -1.319  1.00  0.00           H  
HETATM   75  H24 UNL     1       5.327  -0.686  -1.324  1.00  0.00           H  
HETATM   76  H25 UNL     1       5.717  -0.889   0.384  1.00  0.00           H  
HETATM   77  H26 UNL     1       3.389   0.683  -0.893  1.00  0.00           H  
HETATM   78  H27 UNL     1       3.294  -0.875  -0.028  1.00  0.00           H  
HETATM   79  H28 UNL     1       4.074   1.840   1.197  1.00  0.00           H  
HETATM   80  H29 UNL     1       4.149   0.262   2.015  1.00  0.00           H  
HETATM   81  H30 UNL     1      -0.322   0.648   2.708  1.00  0.00           H  
HETATM   82  H31 UNL     1      -0.006   2.055   3.722  1.00  0.00           H  
HETATM   83  H32 UNL     1      -0.387   2.093   0.635  1.00  0.00           H  
HETATM   84  H33 UNL     1      -0.362   4.440   2.579  1.00  0.00           H  
HETATM   85  H34 UNL     1       0.927   4.000   1.330  1.00  0.00           H  
HETATM   86  H35 UNL     1       0.903   8.156  -0.354  1.00  0.00           H  
HETATM   87  H36 UNL     1       0.652   8.341   1.467  1.00  0.00           H  
HETATM   88  H37 UNL     1       2.926   7.723   1.934  1.00  0.00           H  
HETATM   89  H38 UNL     1       3.287   7.532   0.175  1.00  0.00           H  
HETATM   90  H39 UNL     1       4.776  10.519   0.243  1.00  0.00           H  
HETATM   91  H40 UNL     1       5.032   9.334   1.568  1.00  0.00           H  
HETATM   92  H41 UNL     1       4.821   8.731  -0.091  1.00  0.00           H  
HETATM   93  H42 UNL     1       2.887  11.076  -0.580  1.00  0.00           H  
HETATM   94  H43 UNL     1       2.247   9.502  -1.128  1.00  0.00           H  
HETATM   95  H44 UNL     1       1.325  10.435   0.065  1.00  0.00           H  
HETATM   96  H45 UNL     1       1.680  10.148   2.302  1.00  0.00           H  
HETATM   97  H46 UNL     1       3.391   9.752   2.897  1.00  0.00           H  
HETATM   98  H47 UNL     1       3.084  11.223   1.936  1.00  0.00           H  
HETATM   99  H48 UNL     1      -4.866   2.269   0.558  1.00  0.00           H  
HETATM  100  H49 UNL     1      -4.441   2.414   2.266  1.00  0.00           H  
HETATM  101  H50 UNL     1      -4.068  -0.069   2.323  1.00  0.00           H  
HETATM  102  H51 UNL     1      -5.742   0.438   1.954  1.00  0.00           H  
HETATM  103  H52 UNL     1      -5.266   0.181  -0.524  1.00  0.00           H  
HETATM  104  H53 UNL     1      -3.597  -0.279  -0.152  1.00  0.00           H  
HETATM  105  H54 UNL     1      -4.441  -2.273   1.071  1.00  0.00           H  
HETATM  106  H55 UNL     1      -4.859  -2.301  -0.651  1.00  0.00           H  
HETATM  107  H56 UNL     1      -6.753  -3.044   0.800  1.00  0.00           H  
HETATM  108  H57 UNL     1      -6.518  -1.660   1.856  1.00  0.00           H  
HETATM  109  H58 UNL     1      -7.383  -0.174   0.037  1.00  0.00           H  
HETATM  110  H59 UNL     1      -8.570  -1.387   0.492  1.00  0.00           H  
HETATM  111  H60 UNL     1      -6.894  -1.399  -2.097  1.00  0.00           H  
HETATM  112  H61 UNL     1      -8.628  -1.153  -1.840  1.00  0.00           H  
HETATM  113  H62 UNL     1      -7.214  -3.825  -1.266  1.00  0.00           H  
HETATM  114  H63 UNL     1      -8.196  -3.419  -2.693  1.00  0.00           H  
HETATM  115  H64 UNL     1      -9.228  -3.387   0.180  1.00  0.00           H  
HETATM  116  H65 UNL     1     -10.126  -3.025  -1.415  1.00  0.00           H  
HETATM  117  H66 UNL     1      -9.654  -5.034  -2.338  1.00  0.00           H  
HETATM  118  H67 UNL     1      -8.423  -5.536  -1.191  1.00  0.00           H  
HETATM  119  H68 UNL     1     -10.232  -6.038   0.535  1.00  0.00           H  
HETATM  120  H69 UNL     1     -10.368  -6.885  -1.059  1.00  0.00           H  
HETATM  121  H70 UNL     1     -12.273  -5.566  -1.731  1.00  0.00           H  
HETATM  122  H71 UNL     1     -12.470  -6.367  -0.178  1.00  0.00           H  
HETATM  123  H72 UNL     1     -12.238  -4.290   1.042  1.00  0.00           H  
HETATM  124  H73 UNL     1     -12.009  -3.365  -0.532  1.00  0.00           H  
HETATM  125  H74 UNL     1     -14.185  -3.183   0.317  1.00  0.00           H  
HETATM  126  H75 UNL     1     -14.227  -4.063  -1.274  1.00  0.00           H  
HETATM  127  H76 UNL     1     -14.449  -6.240   0.034  1.00  0.00           H  
HETATM  128  H77 UNL     1     -14.545  -5.240   1.556  1.00  0.00           H  
HETATM  129  H78 UNL     1     -16.816  -5.734   0.661  1.00  0.00           H  
HETATM  130  H79 UNL     1     -16.392  -3.934   0.647  1.00  0.00           H  
HETATM  131  H80 UNL     1     -16.337  -4.904  -0.846  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8    8   65
CONECT    8    9   66
CONECT    9   10   67   68
CONECT   10   11   69   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   17   18
CONECT   18   19
CONECT   19   20   81   82
CONECT   20   21   33   83
CONECT   21   22   84   85
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   26   27
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   31   32
CONECT   30   90   91   92
CONECT   31   93   94   95
CONECT   32   96   97   98
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   99  100
CONECT   37   38  101  102
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  129  130  131
END

HMDB0256156
     RDKit          3D
PC(16:1(9Z)/17:0)
131130  0  0  0  0  0  0  0  0999 V2000
   13.6994   -5.1900    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9130   -5.9574    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5414   -5.1279   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0744   -4.7176   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749   -3.8836   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3057   -3.4645   -1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578   -2.6550   -3.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5022   -1.4199   -3.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498   -0.5973   -1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.1976   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755    0.6221   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497    1.0467   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -0.1656   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0853   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.8230    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.9699    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.5488    0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.5577    2.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    1.6601    2.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    2.4581    1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    3.9199    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    4.5153    0.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    6.1477    0.4613 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5142    6.8926    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    6.5701   -1.1287 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0130    6.4481    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    7.8424    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    8.0918    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    9.4761    0.8344 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4896    9.5335    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   10.1516   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   10.1684    2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    2.3647    1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    1.9043    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    1.6095   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267    1.7976    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    0.3809    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352   -0.3390    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -1.7788    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4918   -1.9402    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5691   -1.2904   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304   -1.6882   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0060   -3.1481   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2864   -3.5752   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4405   -5.0230   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4619   -5.8374   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8984   -5.5154   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4087   -4.2687   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9255   -4.1203   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6935   -5.2262    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1831   -4.9353    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6534   -5.2715    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3629   -5.5731    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9840   -4.1297    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9926   -6.1872    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3541   -6.9067    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7595   -5.7019   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1537   -4.2043   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425   -5.6216   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9549   -4.1042    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3678   -2.9514   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355   -4.4709   -2.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916   -4.4129   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0252   -2.9777   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922   -3.1290   -4.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877   -0.9517   -4.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7829    0.3748   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889   -1.0674   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -1.1183   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857    0.4082   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9146    0.0643    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037    1.5609   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    1.6381    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    1.6389   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -0.6856   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -0.8893    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.6828   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.8746   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    1.8401    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.2620    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.6483    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    2.0552    3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    2.0934    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    4.4399    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6520    8.3414    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5701   -1.3867    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6281   -1.1525   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145   -3.8249   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1956   -3.4194   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2281   -3.3868    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1257   -3.0248   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6541   -5.0345   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4229   -5.5358   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2321   -6.0382    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3676   -6.8855   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2733   -5.5663   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4697   -6.3670   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2383   -4.2904    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0085   -3.3649   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1846   -3.1827    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2271   -4.0632   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4490   -6.2395    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5446   -5.2396    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8161   -5.7338    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3915   -3.9342    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3375   -4.9040   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  25  -1  29   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₈₀NO₈P

Average Molecular Weight

746.064

Monoisotopic Molecular Weight

745.562155538

IUPAC Name

(2-{[2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[2-(heptadecanoyloxy)-3-(hexadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C41H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,39H,6-16,18,20-38H2,1-5H3

InChI Key

OFRWLQSOUIZELQ-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

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	5.42	ALOGPS
logP	8.2	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	40	ChemAxon
Refractivity	221.58 m³·mol⁻¹	ChemAxon
Polarizability	93 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]+	273.841	30932474
DeepCCS	[M-H]-	271.446	30932474
DeepCCS	[M-2H]-	304.741	30932474
DeepCCS	[M+Na]+	281.104	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PC(16:1(9Z)/17:0)	CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	4799.5	Standard polar	33892256
PC(16:1(9Z)/17:0)	CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	4299.2	Standard non polar	33892256
PC(16:1(9Z)/17:0)	CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	4830.6	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.

Show all enzymes and transporters

Showing metabocard for PC(16:1(9Z)/17:0) (HMDB0256156)

MOL for HMDB0256156 (PC(16:1(9Z)/17:0))

3D MOL for HMDB0256156 (PC(16:1(9Z)/17:0))

3D SDF for HMDB0256156 (PC(16:1(9Z)/17:0))

3D-SDF for HMDB0256156 (PC(16:1(9Z)/17:0))

PDB for HMDB0256156 (PC(16:1(9Z)/17:0))

3D PDB for HMDB0256156 (PC(16:1(9Z)/17:0))

SMILES for HMDB0256156 (PC(16:1(9Z)/17:0))

INCHI for HMDB0256156 (PC(16:1(9Z)/17:0))

Structure for HMDB0256156 (PC(16:1(9Z)/17:0))

3D Structure for HMDB0256156 (PC(16:1(9Z)/17:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Enzymes

Transporters