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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:10 UTC

Update Date

2022-03-07 02:52:50 UTC

HMDB ID

HMDB0031129

Secondary Accession Numbers

HMDB31129

Metabolite Identification

Common Name

9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester

Description

9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester, also known as [2,3-bis(octadec-9-enoyloxy)propoxy]phosphonic acid or PA(18:1/18:1), belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages. Based on a literature review a significant number of articles have been published on 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester.

Structure

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

Structure #1
  Mrv0541 02241206382D          

 48 47  0  0  0  0            999 V2000
  -14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 15  1  4  0  0  0
 18 16  1  4  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 37 47  1  0  0  0  0
 38 40  2  0  0  0  0
 38 45  1  0  0  0  0
 39 41  2  0  0  0  0
 39 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 48  1  0  0  0  0
 44 48  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

HMDB0031129
     RDKit          3D
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester
121120  0  0  0  0  0  0  0  0999 V2000
   11.1322   -1.0154    3.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5930   -2.4496    3.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8700   -2.5259    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920   -3.8889    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575   -4.0219    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933   -3.8909   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624   -2.6605   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033   -1.4116   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8490   -0.2995   -1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1734    0.7943   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    1.0998    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9319    2.3769    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7255    2.4904   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380    1.5042   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    1.8035   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155    3.1609   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    3.3491    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    2.3873    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    2.2056    1.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    1.6653   -0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.7482   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    1.3479   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.6285   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    3.5592   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    4.9263   -1.6376 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8688    4.8386   -3.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    6.3403   -0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    5.0094   -1.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.4057   -0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -0.1793    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    0.1861    2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.1835    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -1.1375   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    0.1729   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    0.8118   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    0.1952   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -1.1363   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5119   -1.4235   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2194   -0.3282    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0028    0.5742   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6498    1.6153    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1190    1.6633    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9362    0.4797    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7441   -0.7467   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6924   -1.8898    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4673   -2.2855    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4117   -3.4558    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8239   -3.0007    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4319   -0.7431    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0043   -0.9379    3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2959   -0.3421    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8817   -2.5711    3.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3803   -3.2004    3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6386   -2.3214    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0685   -1.7671    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011   -4.1619    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334   -4.6617    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491   -5.0584    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358   -3.3582    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887   -4.7137   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730   -4.1953   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177   -2.8154   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8677   -2.4352   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506   -1.6175   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796   -1.2009   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2691   -0.4164   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8258    1.5662   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2321    0.2749    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    1.3093    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6837    2.6103    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6531    3.1816   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    2.5330   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783    3.5093   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    0.4785   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136    1.5041    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    1.7864   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    1.0458   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    3.9968   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    3.2555   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    4.3683    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    3.2475    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -0.0365    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.2247   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    1.6130    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    3.0727   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    2.3806   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    6.1085   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    4.5505   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -2.1943    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -1.0628    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -1.2417   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5697   -0.0047   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    0.9229   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716    1.0782    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    1.8616   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    0.9007   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590    0.1462   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079   -1.1043    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192   -1.9722   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7141   -2.4233    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6191   -1.3878   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0861   -0.2530    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1436    0.5089   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1837    2.6300    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3446    1.4159    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2996    1.9615   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4612    2.5752    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8943    0.2700    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0212    0.7894    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9519   -0.5582   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7400   -1.2018   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4496   -2.7315   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7420   -1.5920    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7006   -1.4291    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4464   -2.6712    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1552   -4.2658    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Structure #1
  Mrv0541 02241206382D          

 48 47  0  0  0  0            999 V2000
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 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031129

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)

> <INCHI_KEY>
MHUWZNTUIIFHAS-UHFFFAOYSA-N

> <FORMULA>
C39H73O8P

> <MOLECULAR_WEIGHT>
700.9659

> <EXACT_MASS>
700.504305824

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.65951693628155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(octadec-9-enoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
12.93395909733333

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865215

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
199.2090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(octadec-9-enoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031129
     RDKit          3D
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester
121120  0  0  0  0  0  0  0  0999 V2000
   11.1322   -1.0154    3.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5930   -2.4496    3.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8700   -2.5259    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920   -3.8889    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575   -4.0219    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933   -3.8909   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3457    1.3479   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.6285   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0261    0.1861    2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.1835    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -1.1375   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    0.1729   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    0.8118   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5119   -1.4235   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2194   -0.3282    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0028    0.5742   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6498    1.6153    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1190    1.6633    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7441   -0.7467   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6924   -1.8898    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4673   -2.2855    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4117   -3.4558    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8239   -3.0007    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0043   -0.9379    3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8677   -2.4352   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506   -1.6175   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796   -1.2009   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2691   -0.4164   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8258    1.5662   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2321    0.2749    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    1.3093    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6837    2.6103    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6531    3.1816   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    2.5330   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783    3.5093   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    0.4785   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136    1.5041    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    1.7864   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    1.0458   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    3.9968   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    3.2555   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    4.3683    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    3.2475    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -0.0365    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.2247   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    1.6130    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    3.0727   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    2.3806   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    6.1085   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    4.5505   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -2.1943    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -1.0628    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -1.2417   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328   -1.9917   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -0.0047   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    0.9229   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716    1.0782    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    1.8616   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    0.9007   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590    0.1462   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079   -1.1043    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192   -1.9722   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7141   -2.4233    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6191   -1.3878   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0861   -0.2530    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1436    0.5089   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1837    2.6300    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3446    1.4159    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2996    1.9615   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4612    2.5752    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8943    0.2700    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0212    0.7894    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9519   -0.5582   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7400   -1.2018   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4496   -2.7315   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7420   -1.5920    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7006   -1.4291    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4464   -2.6712    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1552   -4.2658    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1950   -3.7785    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9836   -2.0360    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1143   -2.8644    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4856   -3.7687    2.2864 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  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
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 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
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  0
 23 85  1  0
 23 86  1  0
 27 87  1  0
 28 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 43109  1  0
 43110  1  0
 44111  1  0
 44112  1  0
 45113  1  0
 45114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 47118  1  0
 48119  1  0
 48120  1  0
 48121  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -26.221   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.458  15.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.887   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.458  14.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.553   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.125  13.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.219   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.125  12.058   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.791  11.288   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.552   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.791   9.748   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.218   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.457   8.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.885   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.457   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.551   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.124   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.217   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.790   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.456   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.123   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.789   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.455   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.122   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.453   8.978   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.121   7.438   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.548   5.128   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.121   8.978   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.327  11.288   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.247  11.288   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.787  12.828   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.214   7.438   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.787   9.748   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.787   6.668   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0       1.787  11.288   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   38                                                       
CONECT   34   32   39                                                       
CONECT   35   37   45                                                       
CONECT   36   37   46                                                       
CONECT   37   35   36   47                                                  
CONECT   38   33   40   45                                                  
CONECT   39   34   41   47                                                  
CONECT   40   38                                                            
CONECT   41   39                                                            
CONECT   42   48                                                            
CONECT   43   48                                                            
CONECT   44   48                                                            
CONECT   45   35   38                                                       
CONECT   46   36   48                                                       
CONECT   47   37   39                                                       
CONECT   48   42   43   44   46                                             
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

COMPND    HMDB0031129
HETATM    1  C1  UNL     1      11.132  -1.015   3.187  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.593  -2.450   3.087  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.870  -2.526   1.734  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.292  -3.889   1.516  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.557  -4.022   0.255  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.193  -3.891  -1.056  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.862  -2.660  -1.488  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.003  -1.412  -1.473  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.849  -0.299  -1.926  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.173   0.794  -1.303  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.698   1.100   0.058  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.932   2.377   0.108  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.725   2.490  -0.735  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.638   1.504  -0.494  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.486   1.803  -1.444  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.915   3.161  -1.214  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.356   3.349   0.169  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.228   2.387   0.371  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.724   2.206   1.533  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.680   1.665  -0.643  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.637   0.748  -0.610  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.346   1.348  -0.106  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.003   2.628  -0.831  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.013   3.559  -0.772  1.00  0.00           O  
HETATM   25  P1  UNL     1       0.464   4.926  -1.638  1.00  0.00           P  
HETATM   26  O4  UNL     1       0.869   4.839  -3.085  1.00  0.00           O  
HETATM   27  O5  UNL     1       1.079   6.340  -0.959  1.00  0.00           O  
HETATM   28  O6  UNL     1      -1.225   5.009  -1.565  1.00  0.00           O  
HETATM   29  O7  UNL     1      -0.659   0.406  -0.152  1.00  0.00           O  
HETATM   30  C22 UNL     1      -1.355  -0.179   0.874  1.00  0.00           C  
HETATM   31  O8  UNL     1      -1.026   0.186   2.049  1.00  0.00           O  
HETATM   32  C23 UNL     1      -2.438  -1.183   0.644  1.00  0.00           C  
HETATM   33  C24 UNL     1      -2.793  -1.137  -0.833  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.281   0.173  -1.305  1.00  0.00           C  
HETATM   35  C26 UNL     1      -4.449   0.812  -0.697  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.769   0.195  -0.777  1.00  0.00           C  
HETATM   37  C28 UNL     1      -5.995  -1.136  -0.146  1.00  0.00           C  
HETATM   38  C29 UNL     1      -7.512  -1.424  -0.418  1.00  0.00           C  
HETATM   39  C30 UNL     1      -8.219  -0.328   0.261  1.00  0.00           C  
HETATM   40  C31 UNL     1      -9.003   0.574  -0.325  1.00  0.00           C  
HETATM   41  C32 UNL     1      -9.650   1.615   0.478  1.00  0.00           C  
HETATM   42  C33 UNL     1     -11.119   1.663   0.330  1.00  0.00           C  
HETATM   43  C34 UNL     1     -11.936   0.480   0.664  1.00  0.00           C  
HETATM   44  C35 UNL     1     -11.744  -0.747  -0.150  1.00  0.00           C  
HETATM   45  C36 UNL     1     -12.692  -1.890   0.219  1.00  0.00           C  
HETATM   46  C37 UNL     1     -12.467  -2.285   1.637  1.00  0.00           C  
HETATM   47  C38 UNL     1     -13.412  -3.456   1.977  1.00  0.00           C  
HETATM   48  C39 UNL     1     -14.824  -3.001   1.797  1.00  0.00           C  
HETATM   49  H1  UNL     1      11.432  -0.743   2.132  1.00  0.00           H  
HETATM   50  H2  UNL     1      12.004  -0.938   3.842  1.00  0.00           H  
HETATM   51  H3  UNL     1      10.296  -0.342   3.444  1.00  0.00           H  
HETATM   52  H4  UNL     1       9.882  -2.571   3.927  1.00  0.00           H  
HETATM   53  H5  UNL     1      11.380  -3.200   3.151  1.00  0.00           H  
HETATM   54  H6  UNL     1      10.639  -2.321   0.983  1.00  0.00           H  
HETATM   55  H7  UNL     1       9.069  -1.767   1.810  1.00  0.00           H  
HETATM   56  H8  UNL     1       8.601  -4.162   2.376  1.00  0.00           H  
HETATM   57  H9  UNL     1      10.133  -4.662   1.508  1.00  0.00           H  
HETATM   58  H10 UNL     1       8.049  -5.058   0.248  1.00  0.00           H  
HETATM   59  H11 UNL     1       7.636  -3.358   0.355  1.00  0.00           H  
HETATM   60  H12 UNL     1       9.989  -4.714  -1.112  1.00  0.00           H  
HETATM   61  H13 UNL     1       8.473  -4.195  -1.879  1.00  0.00           H  
HETATM   62  H14 UNL     1      10.018  -2.815  -2.641  1.00  0.00           H  
HETATM   63  H15 UNL     1      10.868  -2.435  -1.170  1.00  0.00           H  
HETATM   64  H16 UNL     1       8.151  -1.617  -2.157  1.00  0.00           H  
HETATM   65  H17 UNL     1       8.580  -1.201  -0.500  1.00  0.00           H  
HETATM   66  H18 UNL     1      10.269  -0.416  -2.951  1.00  0.00           H  
HETATM   67  H19 UNL     1      10.826   1.566  -1.751  1.00  0.00           H  
HETATM   68  H20 UNL     1       9.232   0.275   0.599  1.00  0.00           H  
HETATM   69  H21 UNL     1      10.652   1.309   0.660  1.00  0.00           H  
HETATM   70  H22 UNL     1       8.684   2.610   1.178  1.00  0.00           H  
HETATM   71  H23 UNL     1       9.653   3.182  -0.239  1.00  0.00           H  
HETATM   72  H24 UNL     1       7.967   2.533  -1.829  1.00  0.00           H  
HETATM   73  H25 UNL     1       7.278   3.509  -0.522  1.00  0.00           H  
HETATM   74  H26 UNL     1       6.960   0.478  -0.745  1.00  0.00           H  
HETATM   75  H27 UNL     1       6.314   1.504   0.553  1.00  0.00           H  
HETATM   76  H28 UNL     1       5.936   1.786  -2.462  1.00  0.00           H  
HETATM   77  H29 UNL     1       4.717   1.046  -1.418  1.00  0.00           H  
HETATM   78  H30 UNL     1       5.580   3.997  -1.521  1.00  0.00           H  
HETATM   79  H31 UNL     1       4.029   3.255  -1.909  1.00  0.00           H  
HETATM   80  H32 UNL     1       3.883   4.368   0.205  1.00  0.00           H  
HETATM   81  H33 UNL     1       5.128   3.248   0.959  1.00  0.00           H  
HETATM   82  H34 UNL     1       1.927  -0.036   0.148  1.00  0.00           H  
HETATM   83  H35 UNL     1       1.547   0.225  -1.561  1.00  0.00           H  
HETATM   84  H36 UNL     1       0.527   1.613   0.970  1.00  0.00           H  
HETATM   85  H37 UNL     1      -0.928   3.073  -0.429  1.00  0.00           H  
HETATM   86  H38 UNL     1      -0.205   2.381  -1.899  1.00  0.00           H  
HETATM   87  H39 UNL     1       1.604   6.109  -0.129  1.00  0.00           H  
HETATM   88  H40 UNL     1      -1.659   4.551  -2.331  1.00  0.00           H  
HETATM   89  H41 UNL     1      -2.004  -2.194   0.819  1.00  0.00           H  
HETATM   90  H42 UNL     1      -3.290  -1.063   1.313  1.00  0.00           H  
HETATM   91  H43 UNL     1      -1.740  -1.242  -1.325  1.00  0.00           H  
HETATM   92  H44 UNL     1      -3.333  -1.992  -1.204  1.00  0.00           H  
HETATM   93  H45 UNL     1      -3.570  -0.005  -2.411  1.00  0.00           H  
HETATM   94  H46 UNL     1      -2.431   0.923  -1.456  1.00  0.00           H  
HETATM   95  H47 UNL     1      -4.272   1.078   0.399  1.00  0.00           H  
HETATM   96  H48 UNL     1      -4.519   1.862  -1.148  1.00  0.00           H  
HETATM   97  H49 UNL     1      -6.592   0.901  -0.398  1.00  0.00           H  
HETATM   98  H50 UNL     1      -6.059   0.146  -1.890  1.00  0.00           H  
HETATM   99  H51 UNL     1      -5.908  -1.104   0.958  1.00  0.00           H  
HETATM  100  H52 UNL     1      -5.419  -1.972  -0.506  1.00  0.00           H  
HETATM  101  H53 UNL     1      -7.714  -2.423   0.016  1.00  0.00           H  
HETATM  102  H54 UNL     1      -7.619  -1.388  -1.510  1.00  0.00           H  
HETATM  103  H55 UNL     1      -8.086  -0.253   1.339  1.00  0.00           H  
HETATM  104  H56 UNL     1      -9.144   0.509  -1.413  1.00  0.00           H  
HETATM  105  H57 UNL     1      -9.184   2.630   0.280  1.00  0.00           H  
HETATM  106  H58 UNL     1      -9.345   1.416   1.557  1.00  0.00           H  
HETATM  107  H59 UNL     1     -11.300   1.962  -0.770  1.00  0.00           H  
HETATM  108  H60 UNL     1     -11.461   2.575   0.942  1.00  0.00           H  
HETATM  109  H61 UNL     1     -11.894   0.270   1.770  1.00  0.00           H  
HETATM  110  H62 UNL     1     -13.021   0.789   0.519  1.00  0.00           H  
HETATM  111  H63 UNL     1     -11.952  -0.558  -1.240  1.00  0.00           H  
HETATM  112  H64 UNL     1     -10.740  -1.202  -0.060  1.00  0.00           H  
HETATM  113  H65 UNL     1     -12.450  -2.732  -0.470  1.00  0.00           H  
HETATM  114  H66 UNL     1     -13.742  -1.592   0.007  1.00  0.00           H  
HETATM  115  H67 UNL     1     -12.701  -1.429   2.306  1.00  0.00           H  
HETATM  116  H68 UNL     1     -11.446  -2.671   1.823  1.00  0.00           H  
HETATM  117  H69 UNL     1     -13.155  -4.266   1.254  1.00  0.00           H  
HETATM  118  H70 UNL     1     -13.195  -3.778   3.011  1.00  0.00           H  
HETATM  119  H71 UNL     1     -14.984  -2.036   2.337  1.00  0.00           H  
HETATM  120  H72 UNL     1     -15.114  -2.864   0.757  1.00  0.00           H  
HETATM  121  H73 UNL     1     -15.486  -3.769   2.286  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   10   66
CONECT   10   11   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   74   75
CONECT   15   16   76   77
CONECT   16   17   78   79
CONECT   17   18   80   81
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   82   83
CONECT   22   23   29   84
CONECT   23   24   85   86
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   87
CONECT   28   88
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   89   90
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40   40  103
CONECT   40   41  104
CONECT   41   42  105  106
CONECT   42   43  107  108
CONECT   43   44  109  110
CONECT   44   45  111  112
CONECT   45   46  113  114
CONECT   46   47  115  116
CONECT   47   48  117  118
CONECT   48  119  120  121
END

HMDB0031129
     RDKit          3D
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester
121120  0  0  0  0  0  0  0  0999 V2000
   11.1322   -1.0154    3.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5930   -2.4496    3.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8700   -2.5259    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920   -3.8889    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575   -4.0219    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933   -3.8909   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624   -2.6605   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033   -1.4116   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8490   -0.2995   -1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1734    0.7943   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    1.0998    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9319    2.3769    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7255    2.4904   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380    1.5042   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    1.8035   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155    3.1609   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    3.3491    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    2.3873    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    2.2056    1.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    1.6653   -0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.7482   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    1.3479   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.6285   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    3.5592   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    4.9263   -1.6376 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.8688    4.8386   -3.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    6.3403   -0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    5.0094   -1.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.4057   -0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -0.1793    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    0.1861    2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.1835    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -1.1375   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    0.1729   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    0.8118   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    0.1952   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -1.1363   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5119   -1.4235   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2194   -0.3282    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0028    0.5742   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6498    1.6153    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1190    1.6633    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9362    0.4797    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7441   -0.7467   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6924   -1.8898    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4673   -2.2855    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4117   -3.4558    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8239   -3.0007    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4319   -0.7431    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0043   -0.9379    3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2959   -0.3421    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8817   -2.5711    3.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3803   -3.2004    3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6386   -2.3214    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0685   -1.7671    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011   -4.1619    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334   -4.6617    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491   -5.0584    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358   -3.3582    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887   -4.7137   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730   -4.1953   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0177   -2.8154   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8677   -2.4352   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506   -1.6175   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796   -1.2009   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2691   -0.4164   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8258    1.5662   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2321    0.2749    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    1.3093    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6837    2.6103    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6531    3.1816   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    2.5330   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783    3.5093   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    0.4785   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136    1.5041    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    1.7864   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    1.0458   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    3.9968   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    3.2555   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    4.3683    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    3.2475    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -0.0365    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.2247   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    1.6130    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    3.0727   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    2.3806   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    6.1085   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    4.5505   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -2.1943    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -1.0628    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -1.2417   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328   -1.9917   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -0.0047   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    0.9229   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716    1.0782    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    1.8616   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    0.9007   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590    0.1462   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079   -1.1043    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192   -1.9722   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7141   -2.4233    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6191   -1.3878   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0861   -0.2530    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1436    0.5089   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1837    2.6300    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3446    1.4159    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2996    1.9615   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4612    2.5752    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8943    0.2700    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0212    0.7894    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9519   -0.5582   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7400   -1.2018   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4496   -2.7315   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7420   -1.5920    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7006   -1.4291    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4464   -2.6712    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1552   -4.2658    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1950   -3.7785    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9836   -2.0360    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1143   -2.8644    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4856   -3.7687    2.2864 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  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
 22 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 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
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
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 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
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 17 80  1  0
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 21 82  1  0
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 27 87  1  0
 28 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 43109  1  0
 43110  1  0
 44111  1  0
 44112  1  0
 45113  1  0
 45114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 47118  1  0
 48119  1  0
 48120  1  0
 48121  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[2,3-Bis(octadec-9-enoyloxy)propoxy]phosphonic acid	ChEBI
Bis(octadec-9-enoyl)phosphatidic acid	ChEBI
PA(18:1/18:1)	ChEBI
PA(36:2)	ChEBI
Phosphatidic acid (18:1/18:1)	ChEBI
Phosphatidic acid (36:2)	ChEBI
[2,3-Bis(octadec-9-enoyloxy)propoxy]phosphonate	Generator
Bis(octadec-9-enoyl)phosphatidate	Generator
Phosphatidate (18:1/18:1)	Generator
Phosphatidate (36:2)	Generator
9-Octadecenoate 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester	Generator
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester, 9ci	HMDB
Diarsenic acid, tetrasodium salt	HMDB
Dioleoylphosphatidic acid	HMDB
Sodium arsenate	HMDB
Sodium diarsenate	HMDB
Sodium diarsenate (na4as2O7)	HMDB
Sodium pyroarsenate	HMDB
Tetrasodium diarsenate	HMDB
1,2-Bis(octadec-9-enoyl)phosphatidate	Generator

Chemical Formula

C₃₉H₇₃O₈P

Average Molecular Weight

700.9659

Monoisotopic Molecular Weight

700.504305824

IUPAC Name

[2,3-bis(octadec-9-enoyloxy)propoxy]phosphonic acid

Traditional Name

2,3-bis(octadec-9-enoyloxy)propoxyphosphonic acid

CAS Registry Number

61617-08-1

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)

InChI Key

MHUWZNTUIIFHAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

1,2-diacylglycerol-3-phosphates

Alternative Parents

Substituents

1,2-diacylglycerol-3-phosphate
Fatty acid ester
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0031129)

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031129)
Extracellular (HMDB: HMDB0031129)
Cell membrane (HMDB: HMDB0031129)
Intracellular membrane (HMDB: HMDB0031129)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0031129)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031129)

Source

Endogenous

Endogenous (HMDB: HMDB0031129)

Animal

Animal (HMDB: HMDB0031129)

Exogenous

Food

Food (HMDB: HMDB0031129)

Exogenous (HMDB: HMDB0031129)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031129)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031129)

Lipid metabolism pathway (HMDB: HMDB0031129)

Cellular process

Cell signaling (HMDB: HMDB0031129)

Biochemical process

Lipid transport (HMDB: HMDB0031129)

Role

Biological role

Energy source (HMDB: HMDB0031129)

Industrial application

Food and nutrition

Food additive (HMDB: HMDB0031129)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031129)

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
Water Solubility	6.7e-05 g/L	ALOGPS
logP	9.13	ALOGPS
logP	12.93	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.32	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	199.21 m³·mol⁻¹	ChemAxon
Polarizability	86.66 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
DarkChem	[M+H]+	278.999	31661259
DarkChem	[M-H]-	267.273	31661259
DeepCCS	[M+H]+	269.589	30932474
DeepCCS	[M-H]-	267.194	30932474
DeepCCS	[M-2H]-	300.076	30932474
DeepCCS	[M+Na]+	275.502	30932474
AllCCS	[M+H]+	276.0	32859911
AllCCS	[M+H-H2O]+	275.8	32859911
AllCCS	[M+NH4]+	276.1	32859911
AllCCS	[M+Na]+	276.2	32859911
AllCCS	[M-H]-	262.1	32859911
AllCCS	[M+Na-2H]-	268.3	32859911
AllCCS	[M+HCOO]-	275.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC	4578.4	Standard polar	33892256
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC	4249.6	Standard non polar	33892256
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC	4911.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	4946.9	Semi standard non polar	33892256
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	4335.7	Standard non polar	33892256
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	4870.5	Semi standard non polar	33892256
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	4333.7	Standard non polar	33892256
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	5200.4	Semi standard non polar	33892256
9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	4441.8	Standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 10V, Positive-QTOF	splash10-0gb9-1162905400-d69d340692be5ea5a6c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 20V, Positive-QTOF	splash10-01b9-4295635000-8f0ffdd45ec743ee772b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 40V, Positive-QTOF	splash10-00dr-1179253000-a1620ac69c5647f7764d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 10V, Negative-QTOF	splash10-01sj-4090303000-83d1edac2059b42f4ce8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 20V, Negative-QTOF	splash10-004i-9050000000-147a9235a2e68f5c16df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 40V, Negative-QTOF	splash10-004i-9000000000-0709473735ea05f64bfe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 10V, Negative-QTOF	splash10-0002-0000009000-55a7c1167cbe0f25b0be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 20V, Negative-QTOF	splash10-00l2-1160709000-29509e1741f42c75d166	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 40V, Negative-QTOF	splash10-001i-1190301000-37df9990afdea06a6940	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 10V, Positive-QTOF	splash10-0f89-0000009500-c84c90ec7d2e858c69f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 20V, Positive-QTOF	splash10-0udi-0000007900-6386210cf4e9425daf33	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 40V, Positive-QTOF	splash10-0uxr-0000509100-163cface94c4f3099804	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 10V, Positive-QTOF	splash10-00di-0000000900-af2da6ae565960d02a74	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 20V, Positive-QTOF	splash10-00i0-0000009900-7e41e59856bf50ddbb3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester 40V, Positive-QTOF	splash10-05i3-0000904600-65f32117a29942491df4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB003140

KNApSAcK ID

Not Available

Chemspider ID

141482

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5873088

PDB ID

Not Available

ChEBI ID

134027

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

Moritz A, De Graan PN, Gispen WH, Wirtz KW: Phosphatidic acid is a specific activator of phosphatidylinositol-4-phosphate kinase. J Biol Chem. 1992 Apr 15;267(11):7207-10. [PubMed:1313792 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Moolenaar WH, Kruijer W, Tilly BC, Verlaan I, Bierman AJ, de Laat SW: Growth factor-like action of phosphatidic acid. Nature. 1986 Sep 11-17;323(6084):171-3. [PubMed:3748188 ]
Yang CY, Frohman MA: Mitochondria: signaling with phosphatidic acid. Int J Biochem Cell Biol. 2012 Aug;44(8):1346-50. doi: 10.1016/j.biocel.2012.05.006. Epub 2012 May 15. [PubMed:22609101 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester (HMDB0031129)

MOL for HMDB0031129 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

3D MOL for HMDB0031129 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

3D SDF for HMDB0031129 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

3D-SDF for HMDB0031129 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

PDB for HMDB0031129 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

3D PDB for HMDB0031129 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

SMILES for HMDB0031129 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

INCHI for HMDB0031129 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

Structure for HMDB0031129 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

3D Structure for HMDB0031129 (9-Octadecenoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra