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Showing metabocard for 1-(9Z-hexadecenoyl)-glycero-3-phosphate (HMDB0062323)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:43:34 UTC
Update Date2022-03-07 03:17:53 UTC
HMDB IDHMDB0062323
Secondary Accession Numbers
  • HMDB62323
Metabolite Identification
Common Name1-(9Z-hexadecenoyl)-glycero-3-phosphate
Description1-(9Z-hexadecenoyl)-glycero-3-phosphate, also known as lpa(16:1(9Z)/0:0), belongs to the class of organic compounds known as 1-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position. 1-(9Z-hexadecenoyl)-glycero-3-phosphate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866296
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062323 (1-(9Z-hexadecenoyl)-glycero-3-phosphate)


  Mrv0541 02241223002D          

 27 26  0  0  1  0            999 V2000
    7.6164    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    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
    6.1875    3.5724    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
    7.6164    3.5724    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
    9.0454    3.5724    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
   10.4743    3.5724    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
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 O   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
   13.3322    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    4.6993    0.0000 O   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  2  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
Download

3D MOL for HMDB0062323 (1-(9Z-hexadecenoyl)-glycero-3-phosphate)

HMDB0062323
     RDKit          3D
1-(9Z-hexadecenoyl)-glycero-3-phosphate
 64 63  0  0  0  0  0  0  0  0999 V2000
   -9.7079   -1.4890    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3465   -1.7753   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784   -0.4471   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367   -0.7090   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575    0.5428   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095    1.3824   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    0.6577    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.0162    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    2.2122    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    1.8175    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.1101    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    0.7450    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.1543   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -0.5397   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -1.2605   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -1.6006   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -1.2798   -1.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -2.2633   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -2.6671   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653   -1.5423   -0.8644 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8634   -0.8017   -1.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744   -0.7153    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884    0.2955    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940    1.2854    1.3928 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4748    1.5655    2.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998    2.7113    0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    0.4668    2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2067   -0.7005   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3140   -2.4127    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5185   -1.0730    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7460   -2.4305    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5471   -2.2694   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479    0.0439    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3499    0.1237   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -1.3942   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489   -1.2565   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    0.2290   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505    1.1616   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825    1.6879    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    2.3149   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -0.2791    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226    0.3530    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    2.8505    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    2.8248    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    2.6969   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.1829   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    0.1862    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    1.7830    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.7021    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    0.1816    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -1.0845   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    0.2906   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    0.3550   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.2168   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -2.1984    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -0.6822    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9145   -3.2510    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -3.4078   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3316   -1.9745   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929    0.1677   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418   -0.1846    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655   -1.3738    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823    2.6675   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9420   -0.4951    2.1860 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  0
  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
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
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 20 59  1  6
 21 60  1  0
 22 61  1  0
 22 62  1  0
 26 63  1  0
 27 64  1  0
M  END
Download

3D SDF for HMDB0062323 (1-(9Z-hexadecenoyl)-glycero-3-phosphate)


  Mrv0541 02241223002D          

 27 26  0  0  1  0            999 V2000
    7.6164    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    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
    6.1875    3.5724    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
    7.6164    3.5724    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
    9.0454    3.5724    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
   10.4743    3.5724    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
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 O   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
   13.3322    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    4.6993    0.0000 O   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  2  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062323

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/b8-7-/t18-/m1/s1

> <INCHI_KEY>
GLGQZYWTNAOWHT-JTHGQSKGSA-N

> <FORMULA>
C19H37O7P

> <MOLECULAR_WEIGHT>
408.4666

> <EXACT_MASS>
408.22769005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.69680925237235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.5965521916666665

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
106.09699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062323 (1-(9Z-hexadecenoyl)-glycero-3-phosphate)

HMDB0062323
     RDKit          3D
1-(9Z-hexadecenoyl)-glycero-3-phosphate
 64 63  0  0  0  0  0  0  0  0999 V2000
   -9.7079   -1.4890    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3465   -1.7753   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784   -0.4471   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367   -0.7090   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575    0.5428   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095    1.3824   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    0.6577    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.0162    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    2.2122    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    1.8175    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.1101    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    0.7450    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.1543   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -0.5397   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -1.2605   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -1.6006   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -1.2798   -1.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -2.2633   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -2.6671   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653   -1.5423   -0.8644 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8634   -0.8017   -1.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744   -0.7153    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884    0.2955    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940    1.2854    1.3928 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4748    1.5655    2.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998    2.7113    0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    0.4668    2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2067   -0.7005   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3140   -2.4127    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5185   -1.0730    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7460   -2.4305    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5471   -2.2694   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5479    0.0439    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3499    0.1237   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -1.3942   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489   -1.2565   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    0.2290   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505    1.1616   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825    1.6879    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    2.3149   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -0.2791    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226    0.3530    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    2.8505    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    2.8248    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    2.6969   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.1829   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    0.1862    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    1.7830    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.7021    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    0.1816    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -1.0845   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    0.2906   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    0.3550   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.2168   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -2.1984    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -0.6822    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9145   -3.2510    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -3.4078   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3316   -1.9745   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929    0.1677   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418   -0.1846    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655   -1.3738    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823    2.6675   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9420   -0.4951    2.1860 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  0
  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
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  6
 21 60  1  0
 22 61  1  0
 22 62  1  0
 26 63  1  0
 27 64  1  0
M  END
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PDB for HMDB0062323 (1-(9Z-hexadecenoyl)-glycero-3-phosphate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      14.217  15.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.217  14.368   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884  13.598   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884  12.058   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550  11.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.550   9.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.216   8.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.886   8.978   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      22.219   6.668   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.221   7.438   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.554   6.668   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      28.888   7.438   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      30.222   8.208   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      29.658   6.105   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      28.118   8.772   0.000  0.00  0.00           O+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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END
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3D PDB for HMDB0062323 (1-(9Z-hexadecenoyl)-glycero-3-phosphate)

COMPND    HMDB0062323
HETATM    1  C1  UNL     1      -9.708  -1.489   0.305  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.346  -1.775  -0.297  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.678  -0.447  -0.563  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.337  -0.709  -1.156  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.558   0.543  -1.472  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.310   1.382  -0.231  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.549   0.658   0.785  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.381   1.016   1.263  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.665   2.212   0.836  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.313   1.817   0.239  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.503   1.110   1.272  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.840   0.745   0.690  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.708  -0.154  -0.489  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.049  -0.540  -1.083  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.920  -1.261  -0.102  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.208  -1.601  -0.767  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.399  -1.280  -1.948  1.00  0.00           O  
HETATM   18  O2  UNL     1       5.180  -2.263  -0.086  1.00  0.00           O  
HETATM   19  C17 UNL     1       6.445  -2.667  -0.509  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.365  -1.542  -0.864  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.863  -0.802  -1.896  1.00  0.00           O  
HETATM   22  C19 UNL     1       7.574  -0.715   0.398  1.00  0.00           C  
HETATM   23  O4  UNL     1       8.488   0.296   0.041  1.00  0.00           O  
HETATM   24  P1  UNL     1       8.794   1.285   1.393  1.00  0.00           P  
HETATM   25  O5  UNL     1       7.475   1.566   2.106  1.00  0.00           O  
HETATM   26  O6  UNL     1       9.500   2.711   0.875  1.00  0.00           O  
HETATM   27  O7  UNL     1       9.867   0.467   2.414  1.00  0.00           O  
HETATM   28  H1  UNL     1     -10.207  -0.701  -0.275  1.00  0.00           H  
HETATM   29  H2  UNL     1     -10.314  -2.413   0.406  1.00  0.00           H  
HETATM   30  H3  UNL     1      -9.518  -1.073   1.328  1.00  0.00           H  
HETATM   31  H4  UNL     1      -7.746  -2.431   0.353  1.00  0.00           H  
HETATM   32  H5  UNL     1      -8.547  -2.269  -1.282  1.00  0.00           H  
HETATM   33  H6  UNL     1      -7.548   0.044   0.429  1.00  0.00           H  
HETATM   34  H7  UNL     1      -8.350   0.124  -1.228  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.777  -1.394  -0.492  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.449  -1.256  -2.126  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.573   0.229  -1.872  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.050   1.162  -2.245  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.283   1.688   0.236  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.819   2.315  -0.510  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.017  -0.279   1.177  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.923   0.353   2.054  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.448   2.851   1.753  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.148   2.825   0.077  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.750   2.697  -0.106  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.563   1.183  -0.641  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.988   0.186   1.654  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.401   1.783   2.149  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.357   1.702   0.462  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.378   0.182   1.485  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.196  -1.085  -0.185  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.093   0.291  -1.313  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.561   0.355  -1.481  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.860  -1.217  -1.941  1.00  0.00           H  
HETATM   55  H28 UNL     1       2.404  -2.198   0.228  1.00  0.00           H  
HETATM   56  H29 UNL     1       3.096  -0.682   0.829  1.00  0.00           H  
HETATM   57  H30 UNL     1       6.915  -3.251   0.344  1.00  0.00           H  
HETATM   58  H31 UNL     1       6.373  -3.408  -1.359  1.00  0.00           H  
HETATM   59  H32 UNL     1       8.332  -1.974  -1.209  1.00  0.00           H  
HETATM   60  H33 UNL     1       7.093   0.168  -1.855  1.00  0.00           H  
HETATM   61  H34 UNL     1       6.642  -0.185   0.671  1.00  0.00           H  
HETATM   62  H35 UNL     1       7.965  -1.374   1.182  1.00  0.00           H  
HETATM   63  H36 UNL     1       9.882   2.667  -0.036  1.00  0.00           H  
HETATM   64  H37 UNL     1       9.942  -0.495   2.186  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    8   41
CONECT    8    9   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   57   58
CONECT   20   21   22   59
CONECT   21   60
CONECT   22   23   61   62
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   63
CONECT   27   64
END
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SMILES for HMDB0062323 (1-(9Z-hexadecenoyl)-glycero-3-phosphate)

CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
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INCHI for HMDB0062323 (1-(9Z-hexadecenoyl)-glycero-3-phosphate)

InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/b8-7-/t18-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(9Z)-Hexadecenoyl-sn-glycerol 3-phosphateChEBI
LPA(16:1(9Z)/0:0)ChEBI
PA(16:1(9Z)/0:0)ChEBI
1-(9Z)-Hexadecenoyl-sn-glycerol 3-phosphoric acidGenerator
1-(9Z-Hexadecenoyl)-glycero-3-phosphoric acidGenerator
1-(9Z-Hexadecenoyl)-glycero-3-phosphateChEBI
Chemical FormulaC19H37O7P
Average Molecular Weight408.4666
Monoisotopic Molecular Weight408.22769005
IUPAC Name[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxy]phosphonic acid
Traditional Name(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
InChI Identifier
InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/b8-7-/t18-/m1/s1
InChI KeyGLGQZYWTNAOWHT-JTHGQSKGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1-acylglycerol-3-phosphates
Alternative Parents
Substituents
  • 1-acylglycerol-3-phosphate
  • Fatty acid ester
  • Monoalkyl phosphate
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0042 g/lALOGPS
LogP3.74ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.74ALOGPS
logP4.6ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity106.1 m³·mol⁻¹ChemAxon
Polarizability45.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+205.04431661259
DarkChem[M-H]-204.27131661259
DeepCCS[M+H]+200.97130932474
DeepCCS[M-H]-197.51930932474
DeepCCS[M-2H]-232.73830932474
DeepCCS[M+Na]+209.02730932474
AllCCS[M+H]+203.432859911
AllCCS[M+H-H2O]+201.232859911
AllCCS[M+NH4]+205.432859911
AllCCS[M+Na]+205.932859911
AllCCS[M-H]-198.632859911
AllCCS[M+Na-2H]-200.732859911
AllCCS[M+HCOO]-203.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(9Z-hexadecenoyl)-glycero-3-phosphateCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O3529.9Standard polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphateCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O2658.7Standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphateCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O3063.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(9Z-hexadecenoyl)-glycero-3-phosphate,1TMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O[Si](C)(C)C3081.3Semi standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,1TMS,isomer #2CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[Si](C)(C)C3081.1Semi standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C3081.5Semi standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2881.8Standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C3696.3Standard polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TMS,isomer #2CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3078.0Semi standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TMS,isomer #2CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2888.1Standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TMS,isomer #2CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3414.0Standard polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,3TMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3052.9Semi standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,3TMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2905.5Standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,3TMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3174.5Standard polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,1TBDMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C3318.0Semi standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,1TBDMS,isomer #2CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C3300.4Semi standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TBDMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3540.6Semi standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TBDMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3182.3Standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TBDMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3746.4Standard polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TBDMS,isomer #2CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3521.0Semi standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TBDMS,isomer #2CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3167.2Standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,2TBDMS,isomer #2CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3549.9Standard polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,3TBDMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3743.6Semi standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,3TBDMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3301.8Standard non polar33892256
1-(9Z-hexadecenoyl)-glycero-3-phosphate,3TBDMS,isomer #1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3369.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(9Z-hexadecenoyl)-glycero-3-phosphate GC-MS (1 TMS) - 70eV, Positivesplash10-01p2-9530100000-c983dc3d5632724a93452017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(9Z-hexadecenoyl)-glycero-3-phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(9Z-hexadecenoyl)-glycero-3-phosphate 10V, Positive-QTOFsplash10-0a4i-0000900000-6d1498d1c91e67e56d072021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(9Z-hexadecenoyl)-glycero-3-phosphate 20V, Positive-QTOFsplash10-0a4i-0000900000-6d1498d1c91e67e56d072021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(9Z-hexadecenoyl)-glycero-3-phosphate 40V, Positive-QTOFsplash10-00du-0955100000-f1e5a6db5e448b7df66b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(9Z-hexadecenoyl)-glycero-3-phosphate 10V, Negative-QTOFsplash10-0a4i-0000900000-bf0b33b51436ef589e822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(9Z-hexadecenoyl)-glycero-3-phosphate 20V, Negative-QTOFsplash10-0a4i-0000900000-bf0b33b51436ef589e822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(9Z-hexadecenoyl)-glycero-3-phosphate 40V, Negative-QTOFsplash10-0udi-2951500000-cc2a931ada1271b9d7a42021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29368482
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52929751
PDB IDNot Available
ChEBI ID75070
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  7. 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 ]
  8. 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 ]
  9. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  10. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.