Showing metabocard for 1-heptadecanoyl-sn-glycero-3-phosphate (MMDBc0054119)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:54:08 UTC
Update Date2024-04-30 20:51:30 UTC
Metabolite IDMMDBc0054119
Metabolite Identification
Common Name1-heptadecanoyl-sn-glycero-3-phosphate
Description1-heptadecanoyl-glycero-3-phosphate, also known as PA(17:0/0:0), is classified as a member of the 1-acylglycerol-3-phosphates. 1-acylglycerol-3-phosphates are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position. 1-heptadecanoyl-glycero-3-phosphate is considered to be practically insoluble (in water) and acidic. 1-heptadecanoyl-glycero-3-phosphate is a glycerophosphate lipid molecule
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9f03650>


  Mrv1572008171515172D          

 29 28  0  0  1  0            999 V2000
    9.1855    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6144    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7578    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9012    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6157    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7591    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4736    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9025    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7604    5.7157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6170    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7604    4.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6170    6.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6183    6.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3163    5.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4913    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9038    6.1282    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7604    6.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  1  0  0  0
 22 20  2  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
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 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  2  0  0  0  0
 28 27  1  0  0  0  0
 19 29  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005645c9f03650>

HMDB0062318
     RDKit          3D
1-heptadecanoyl-glycero-3-phosphate
 69 68  0  0  0  0  0  0  0  0999 V2000
   -8.1436    1.7269    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5434    1.4013    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5813   -0.0125    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2913   -0.7338    2.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3441   -1.6607    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -1.0807    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    0.3056    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    0.3908    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -0.4586    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -0.2419   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -1.0552   -1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -0.7276   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0740    0.4443   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    0.5452   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    1.2047   -0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -0.0575   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.1034   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914   -0.6153   -1.5043 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2244   -0.1495   -2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2418    0.8034   -0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    0.9383    0.9820 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.1721    2.2356    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    1.0081    0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2964   -0.3246    2.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032    0.8701   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1576    2.2209    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6062   -0.2532    2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5102   -1.7732    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    0.1750    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936   -1.2463   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926   -2.6444    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -1.8710   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8300   -1.0895    2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    0.6217    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    1.0407    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8885    0.1379   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4648   -2.1179   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -0.9694   -2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.8988    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -1.4555   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.8980    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    1.3156   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    1.1221   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    2.2446   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -0.6327   -2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907    0.9011   -3.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    1.1888   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330   -0.2896   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -1.7177   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991   -0.8685   -3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7239   -1.1291   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442   -0.8519    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5849    0.8224    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3727   -0.3505    2.4438 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
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  8  9  1  0
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  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
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  3 35  1  0
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 10 48  1  0
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 20 62  1  0
 20 63  1  0
 21 64  1  6
 22 65  1  0
 23 66  1  0
 23 67  1  0
 27 68  1  0
 28 69  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005645c9f03650>


  Mrv1572008171515172D          

 29 28  0  0  1  0            999 V2000
    9.1855    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6144    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7578    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9012    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6157    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7591    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4736    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9025    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7604    5.7157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6170    6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7604    4.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6170    6.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6183    6.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3163    5.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4913    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9038    6.1282    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7604    6.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  1  0  0  0
 22 20  2  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  2  0  0  0  0
 28 27  1  0  0  0  0
 19 29  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054119

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h19,21H,2-18H2,1H3,(H2,23,24,25)/t19-/m1/s1

> <INCHI_KEY>
AXKVUJMUBAXXKG-LJQANCHMSA-N

> <FORMULA>
C20H41O7P

> <MOLECULAR_WEIGHT>
424.515

> <EXACT_MASS>
424.258990658

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.31946338527579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-3-(heptadecanoyloxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.403042513333332

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556444

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
109.58139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(heptadecanoyloxy)-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00005645c9f03650>

HMDB0062318
     RDKit          3D
1-heptadecanoyl-glycero-3-phosphate
 69 68  0  0  0  0  0  0  0  0999 V2000
   -8.1436    1.7269    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5434    1.4013    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5813   -0.0125    2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2913   -0.7338    2.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6099   -0.8123    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -1.6607    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -1.0807    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    0.3056    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    0.3908    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -0.4586    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -0.2419   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -1.0552   -1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -0.7276   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.6998   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    1.1412   -1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    0.4443   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    0.5452   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    1.2047   -0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -0.0575   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.1034   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914   -0.6153   -1.5043 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2244   -0.1495   -2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8377   -0.5152   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418    0.8034   -0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4000    0.9383    0.9820 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.1721    2.2356    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    1.0081    0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2964   -0.3246    2.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032    0.8701   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8484    2.5165   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1576    2.2209    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5723    1.8378    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9223    2.0285    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0816   -0.1501    3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2538   -0.5492    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6062   -0.2532    2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5102   -1.7732    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    0.1750    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936   -1.2463   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6926   -2.6444    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -1.8710   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -1.7124    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -1.0895    2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    0.6217    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    1.0407    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    1.4464    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    0.1379   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -0.0919    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.5296    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -0.5558   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    0.8408   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -2.1179   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -0.9694   -2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.8988    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -1.4555   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.8980    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    1.3156   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    1.1221   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    2.2446   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -0.6327   -2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907    0.9011   -3.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    1.1888   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330   -0.2896   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -1.7177   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991   -0.8685   -3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7239   -1.1291   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442   -0.8519    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5849    0.8224    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3727   -0.3505    2.4438 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  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  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  6
 22 65  1  0
 23 66  1  0
 23 67  1  0
 27 68  1  0
 28 69  1  0
M  END
Download

PDB for #<Metabolite:0x00005645c9f03650>

HEADER    PROTEIN                                 17-AUG-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-15         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.151  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      42.486   9.129   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      38.485  12.979   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      47.821  12.209   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      47.257  10.106   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      45.717  12.773   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      39.819  10.669   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      45.154  10.669   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      46.487  11.439   0.000  0.00  0.00           P+0
HETATM   29  H   UNK     0      42.486  12.209   0.000  0.00  0.00           H+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   20                                                       
CONECT   17   19   26                                                       
CONECT   18   19   27                                                       
CONECT   19   17   18   21   29                                             
CONECT   20   16   22   26                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23   28                                                            
CONECT   24   28                                                            
CONECT   25   28                                                            
CONECT   26   17   20                                                       
CONECT   27   18   28                                                       
CONECT   28   23   24   25   27                                             
CONECT   29   19                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END
Download

3D PDB for #<Metabolite:0x00005645c9f03650>

COMPND    HMDB0062318
HETATM    1  C1  UNL     1      -8.144   1.727   0.219  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.543   1.401   1.625  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.581  -0.013   2.028  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.291  -0.734   2.033  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.610  -0.812   0.725  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.344  -1.661   0.858  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.389  -1.081   1.838  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.937   0.306   1.503  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.244   0.391   0.176  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.006  -0.459   0.071  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.436  -0.242  -1.332  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.187  -1.055  -1.540  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.912  -0.728  -0.585  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.374   0.700  -0.649  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.903   1.141  -1.946  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.074   0.444  -2.510  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.262   0.545  -1.634  1.00  0.00           C  
HETATM   18  O1  UNL     1       4.169   1.205  -0.572  1.00  0.00           O  
HETATM   19  O2  UNL     1       5.474  -0.057  -1.936  1.00  0.00           O  
HETATM   20  C18 UNL     1       6.548   0.103  -1.027  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.791  -0.615  -1.504  1.00  0.00           C  
HETATM   22  O3  UNL     1       8.224  -0.150  -2.725  1.00  0.00           O  
HETATM   23  C20 UNL     1       8.838  -0.515  -0.420  1.00  0.00           C  
HETATM   24  O4  UNL     1       9.242   0.803  -0.214  1.00  0.00           O  
HETATM   25  P1  UNL     1      10.400   0.938   0.982  1.00  0.00           P  
HETATM   26  O5  UNL     1      10.172   2.236   1.721  1.00  0.00           O  
HETATM   27  O6  UNL     1      11.971   1.008   0.337  1.00  0.00           O  
HETATM   28  O7  UNL     1      10.296  -0.325   2.111  1.00  0.00           O  
HETATM   29  H1  UNL     1      -8.203   0.870  -0.479  1.00  0.00           H  
HETATM   30  H2  UNL     1      -8.848   2.517  -0.214  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.158   2.221   0.163  1.00  0.00           H  
HETATM   32  H4  UNL     1      -9.572   1.838   1.771  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.922   2.029   2.357  1.00  0.00           H  
HETATM   34  H6  UNL     1      -9.082  -0.150   3.041  1.00  0.00           H  
HETATM   35  H7  UNL     1      -9.254  -0.549   1.279  1.00  0.00           H  
HETATM   36  H8  UNL     1      -6.606  -0.253   2.794  1.00  0.00           H  
HETATM   37  H9  UNL     1      -7.510  -1.773   2.453  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.201   0.175   0.380  1.00  0.00           H  
HETATM   39  H11 UNL     1      -7.194  -1.246  -0.091  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.693  -2.644   1.269  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.923  -1.871  -0.127  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.446  -1.712   1.824  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.830  -1.089   2.848  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.257   0.622   2.344  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.766   1.041   1.537  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.915   1.446   0.008  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.889   0.138  -0.669  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.299  -0.092   0.842  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.181  -1.530   0.265  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.173  -0.556  -2.099  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.288   0.841  -1.442  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.465  -2.118  -1.380  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.103  -0.969  -2.602  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.531  -0.899   0.444  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.729  -1.455  -0.736  1.00  0.00           H  
HETATM   56  H28 UNL     1       2.029   0.898   0.196  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.444   1.316  -0.446  1.00  0.00           H  
HETATM   58  H30 UNL     1       1.090   1.122  -2.731  1.00  0.00           H  
HETATM   59  H31 UNL     1       2.130   2.245  -1.852  1.00  0.00           H  
HETATM   60  H32 UNL     1       2.924  -0.633  -2.714  1.00  0.00           H  
HETATM   61  H33 UNL     1       3.391   0.901  -3.492  1.00  0.00           H  
HETATM   62  H34 UNL     1       6.822   1.189  -0.977  1.00  0.00           H  
HETATM   63  H35 UNL     1       6.233  -0.290  -0.051  1.00  0.00           H  
HETATM   64  H36 UNL     1       7.589  -1.718  -1.630  1.00  0.00           H  
HETATM   65  H37 UNL     1       8.699  -0.868  -3.194  1.00  0.00           H  
HETATM   66  H38 UNL     1       9.724  -1.129  -0.597  1.00  0.00           H  
HETATM   67  H39 UNL     1       8.344  -0.852   0.525  1.00  0.00           H  
HETATM   68  H40 UNL     1      12.585   0.822   1.106  1.00  0.00           H  
HETATM   69  H41 UNL     1       9.373  -0.351   2.444  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   66   67
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   68
CONECT   28   69
END
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SMILES for #<Metabolite:0x00005645c9f03650>

[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)COP(O)(O)=O
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INCHI for #<Metabolite:0x00005645c9f03650>

InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h19,21H,2-18H2,1H3,(H2,23,24,25)/t19-/m1/s1
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Synonyms
ValueSource
1-Heptadecanoylglycero-3-phosphateChEBI
PA(17:0/0:0)ChEBI
1-Heptadecanoylglycero-3-phosphoric acidGenerator
1-Heptadecanoyl-sn-glycero-3-phosphoric acidGenerator
1-Heptadecanoyl-glycero-3-phosphoric acidGenerator
Molecular FormulaC20H41O7P
Average Mass424.515
Monoisotopic Mass424.258990658
IUPAC Name[(2R)-3-(heptadecanoyloxy)-2-hydroxypropoxy]phosphonic acid
Traditional Name(2R)-3-(heptadecanoyloxy)-2-hydroxypropoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)COP(O)(O)=O
InChI Identifier
InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h19,21H,2-18H2,1H3,(H2,23,24,25)/t19-/m1/s1
InChI KeyAXKVUJMUBAXXKG-LJQANCHMSA-N