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Showing metabocard for PI(20:0/PGF1alpha) (HMDB0277059)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 06:58:46 UTC
Update Date2022-11-30 20:01:04 UTC
HMDB IDHMDB0277059
Secondary Accession NumbersNone
Metabolite Identification
Common NamePI(20:0/PGF1alpha)
DescriptionPI(20:0/PGF1alpha) is an oxidized phosphatidylinositol (PI). Phosphatidylinositols are important lipids, both as a key membrane constituent and as a participant in essential metabolic processes, both directly and via a number of metabolites. Phosphatidylinositols are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to inositol (hexahydroxycyclohexane). Phosphatidylinositols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PI(20:0/PGF1alpha), in particular, consists of one chain of eicosanoyl at the C-1 position and one chain of Prostaglandin F1alpha at the C-2 position. The inositol group that is part of every phosphatidylinositol lipid is covalently linked to the phosphate group that acts as a bridge to the lipid tail. In most organisms, the stereochemical form of this inositol is myo-D-inositol (with one axial hydroxyl in position 2 with the remainder equatorial), although other forms can be found in certain plant phosphatidylinositols. Phosphatidylinositol is especially abundant in brain tissue, where it can amount to 10% of the phospholipids, but it is present in all tissues and cell types. There is usually less of it than of phosphatidylcholine, phosphatidylethanolamine and phosphatidylserine. In animal tissues, phosphatidylinositol is the primary source of the arachidonic acid required for biosynthesis of eicosanoids, including prostaglandins, via the action of the enzyme phospholipase A2. Phosphatidylinositol can be phosphorylated by a number of different kinases that place the phosphate moiety on positions 4 and 5 of the inositol ring, although position 3 can also be phosphorylated by a specific kinase. Seven different isomers are known, but the most important in both quantitative and biological terms are phosphatidylinositol 4-phosphate and phosphatidylinositol 4,5-bisphosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PIs composed exclusively of non-phosphorylated inositol exhibit a net charge of -1 at physiological pH. Molecules with phosphorylated inositol (such as PIP, PIP2, PIP3, etc.) are termed polyphosphoinositides. The polyphosphoinositides are important intracellular transducers of signals emanating from the plasma membrane. The synthesis of PI involves CDP-activated 1,2-diacylglycerol condensation with myo-inositol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0277059 (PI(20:0/PGF1alpha))


  Mrv1652309132108592D          

 66 67  0  0  1  0            999 V2000
   -0.2832   -1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -1.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8260   -0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    0.3489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5150    0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    0.8542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6690    0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    1.1737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1408    1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2564    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7058    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042    1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869    1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4425    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252    1.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53 65  1  0  0  0  0
 65 66  1  6  0  0  0
M  END
Download

3D MOL for HMDB0277059 (PI(20:0/PGF1alpha))

HMDB0277059
     RDKit          3D
PI(20:0/PGF1alpha)
157158  0  0  0  0  0  0  0  0999 V2000
   17.7996   -0.3798    3.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8038    0.9311    3.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9153    0.7895    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080   -0.3036    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5494   -0.4416   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1376   -0.7689    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2886   -0.9053   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670   -1.2414   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0609   -1.3616   -1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6308   -1.7046   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7457   -1.8363   -2.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529   -0.6149   -3.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007    0.6616   -3.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622    0.8063   -2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864   -0.0071   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    0.2901   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -0.5546    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -0.3335    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -0.7263    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.4758    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.6827    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -1.4376    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -1.1932    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -0.8763    0.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1984   -0.5692    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -0.6625    2.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    0.0940    3.1903 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2150   -0.8633    4.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    1.3866    4.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    0.7281    2.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036    0.0781    1.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9729    0.0162    2.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5430    0.8557    3.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3230   -1.2785    3.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4983   -1.0687    4.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6846   -1.8542    3.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6539   -3.1846    3.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0170   -3.0366    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7901   -3.8749    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8831   -3.7280   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -3.9069    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -3.1987   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -3.4726   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -2.5426   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -2.3198   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5153   -0.0252    2.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3477    1.4468    0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2766    1.8501    1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0905    2.1284    0.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1420    3.5352   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0516    4.0713   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8577    5.4971   -1.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4633    5.7151   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5195    5.9419   -2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2053    5.3052   -3.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4861    3.8743   -4.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9053    3.4526   -3.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0404    1.9557   -4.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183    1.6038   -0.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8870    2.6702   -0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739    0.4600    0.3298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7780    0.5458   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7227   -0.9622    3.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7082   -0.2268    5.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9168   -0.9849    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8421    1.2110    2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3866    1.7404    3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8360    1.7388    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8946    0.5218    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3076   -1.2688    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4706   -0.0907    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5910    0.4651   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513   -1.2902   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085    0.1222    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0621   -1.6637    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0277059 (PI(20:0/PGF1alpha))


  Mrv1652309132108592D          

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  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
  7 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 53 65  1  0  0  0  0
 65 66  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0277059

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CCCCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C49H91O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(53)62-34-37-35-63-66(60,61)65-49-47(58)45(56)39(32-31-36(50)27-23-6-4-2)41(52)33-40(51)38(44(55)46(57)48(49)59)28-24-21-22-26-30-43(54)64-37/h31-32,36-41,44-52,55-59H,3-30,33-35H2,1-2H3,(H,60,61)/b32-31+/t36-,37+,38-,39-,40-,41+,44+,45+,46-,47+,48+,49+/m0/s1

> <INCHI_KEY>
XXBYGOMFAWLECS-XTLUQVADSA-N

> <FORMULA>
C49H91O16P

> <MOLECULAR_WEIGHT>
967.225

> <EXACT_MASS>
966.604473848

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
111.13915103200459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
7.260022380333334

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.561591012379019

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.833268245609109

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8950831149956837

> <JCHEM_POLAR_SURFACE_AREA>
270.19999999999993

> <JCHEM_REFRACTIVITY>
251.35270000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0277059 (PI(20:0/PGF1alpha))

HMDB0277059
     RDKit          3D
PI(20:0/PGF1alpha)
157158  0  0  0  0  0  0  0  0999 V2000
   17.7996   -0.3798    3.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8038    0.9311    3.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9153    0.7895    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080   -0.3036    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5494   -0.4416   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1376   -0.7689    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2886   -0.9053   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670   -1.2414   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0609   -1.3616   -1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6308   -1.7046   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7457   -1.8363   -2.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529   -0.6149   -3.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007    0.6616   -3.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622    0.8063   -2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864   -0.0071   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    0.2901   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -0.5546    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -0.3335    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -0.7263    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.4758    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.6827    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -1.4376    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -1.1932    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -0.8763    0.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1984   -0.5692    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -0.6625    2.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    0.0940    3.1903 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2150   -0.8633    4.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    1.3866    4.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    0.7281    2.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036    0.0781    1.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9729    0.0162    2.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5430    0.8557    3.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3230   -1.2785    3.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4983   -1.0687    4.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6846   -1.8542    3.0397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6539   -3.1846    3.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9512   -1.7144    1.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0170   -3.0366    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7901   -3.8749    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8831   -3.7280   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -3.9069    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -3.1987   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -3.4726   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -2.5426   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -2.3198   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -1.9745   -0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0795   -0.8124    1.1510 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5153   -0.0252    2.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5465   -0.0040   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3477    1.4468    0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2766    1.8501    1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0905    2.1284    0.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1420    3.5352   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0516    4.0713   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8577    5.4971   -1.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4633    5.7151   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5195    5.9419   -2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2053    5.3052   -3.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4861    3.8743   -4.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9053    3.4526   -3.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0404    1.9557   -4.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183    1.6038   -0.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8870    2.6702   -0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739    0.4600    0.3298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7780    0.5458   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7227   -0.9622    3.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7082   -0.2268    5.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9168   -0.9849    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8421    1.2110    2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3866    1.7404    3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8360    1.7388    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8946    0.5218    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3076   -1.2688    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4706   -0.0907    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5910    0.4651   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513   -1.2902   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085    0.1222    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0621   -1.6637    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6795   -1.7203   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3133    0.0170   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8601   -2.1905   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4566   -0.4550   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9942   -0.3681   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4785   -2.1041   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6065   -2.6854   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3030   -0.9090   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -2.4098   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3722   -2.5676   -3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753   -0.8938   -4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6533   -0.4997   -4.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.0359   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576    1.4423   -3.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212    0.5268   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6531    1.9068   -2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638   -1.0760   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    0.2891   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -0.0373   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    1.3510   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -1.6073    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600   -0.2066    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    0.6704    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -1.0414    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -0.0820   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -1.8065   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -2.0608    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -0.3223    2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    0.0027    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -1.1987    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.5324    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    2.2244    3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328   -1.0169    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2816    0.9443    4.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -2.0146    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6892   -1.3399    5.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4755   -1.2859    3.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5908   -3.4981    3.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1378   -1.0709    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4182   -2.9113   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8260   -3.6168    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0407   -4.9854    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1621   -3.6291    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0626   -4.5425   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0206   -2.7267   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -3.4742    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -4.9806    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492   -3.6448   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -2.1349   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9242   -3.5597    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9324   -1.4768    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4283   -0.2326    2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3660   -0.1451   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6796   -0.4598   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8296    1.8765   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8176    2.4836    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0209    2.4265    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2932    4.2182    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9304    3.5265   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2321    6.1032   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1472    6.2260   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2224    7.0356   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6430    6.0549   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1410    5.5848   -4.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7914    5.8696   -4.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8647    3.2666   -3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1408    3.5299   -5.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5040    3.9073   -4.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4578    3.7027   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1004    1.5734   -4.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1028    1.4508   -3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9415    1.7076   -4.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0824    1.3365   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    2.5705   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807   -0.5035   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178    1.4032    0.0576 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
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 12 13  1  0
 13 14  1  0
 14 15  1  0
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 18 19  1  0
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 45 47  1  0
 38 48  1  0
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 51 52  1  0
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 61 62  1  0
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 47 24  1  0
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  1 67  1  0
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  2 70  1  0
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 63154  1  6
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 66157  1  0
M  END
Download

PDB for HMDB0277059 (PI(20:0/PGF1alpha))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      -0.529  -3.469   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.653  -2.380   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.061  -0.918   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.542  -1.004   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.329   0.651   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.961   1.592   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.615   1.594   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.116   1.124   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       4.492   2.191   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       3.287   3.300   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.701   3.900   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.919   2.905   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.504   2.816   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.311   1.999   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.847   3.268   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.463   3.719   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.096   3.572   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.545   5.088   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.384   2.606   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.846   3.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.994   2.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.269   2.986   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.493   2.015   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.767   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.094   2.099   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.383   2.983   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.738   2.202   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.050   3.056   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.421   2.300   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.752   3.127   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.145   2.409   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.500   3.200   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.928   2.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.333   3.252   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.762   2.588   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.182   3.268   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.516   2.463   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.601   0.640   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.191  -0.880   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.130  -1.012   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.421  -2.423   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.407  -3.598   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.884  -3.261   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.566  -4.089   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.161  -3.394   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.514  -2.756   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.983  -3.242   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.697  -4.643   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.224  -6.160   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.030  -3.807   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.705  -2.162   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.250  -3.123   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.010  -0.597   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.694  -0.125   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.520  -0.323   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.933   0.555   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.133   2.080   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.394   0.051   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.351  -1.645   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.764  -2.452   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.683  -3.786   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.218  -3.664   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.095   2.181   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.511   3.993   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.249   0.816   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.474  -0.084   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   63                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   14   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    2   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   65                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63    7   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   53   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END
Download

3D PDB for HMDB0277059 (PI(20:0/PGF1alpha))

COMPND    HMDB0277059
HETATM    1  C1  UNL     1      17.800  -0.380   3.909  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.804   0.931   3.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.915   0.789   1.908  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.408  -0.304   1.012  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.549  -0.442  -0.202  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.138  -0.769   0.172  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.289  -0.905  -1.087  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.867  -1.241  -0.660  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.061  -1.362  -1.950  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.631  -1.705  -1.540  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.746  -1.836  -2.762  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.653  -0.615  -3.592  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.201   0.662  -3.033  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.862   0.806  -2.465  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.586  -0.007  -1.242  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.145   0.290  -0.748  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.942  -0.555   0.496  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.549  -0.334   1.056  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.495  -0.726   0.057  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.134  -0.476   0.599  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.630   0.683   0.465  1.00  0.00           O  
HETATM   22  O2  UNL     1       1.401  -1.438   1.231  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.112  -1.193   1.723  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.895  -0.876   0.607  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.198  -0.569   1.229  1.00  0.00           C  
HETATM   26  O3  UNL     1      -2.333  -0.663   2.570  1.00  0.00           O  
HETATM   27  P1  UNL     1      -3.706   0.094   3.190  1.00  0.00           P  
HETATM   28  O4  UNL     1      -4.215  -0.863   4.275  1.00  0.00           O  
HETATM   29  O5  UNL     1      -3.062   1.387   4.141  1.00  0.00           O  
HETATM   30  O6  UNL     1      -4.785   0.728   2.201  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.904   0.078   1.735  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.973   0.016   2.724  1.00  0.00           C  
HETATM   33  O7  UNL     1      -6.543   0.856   3.806  1.00  0.00           O  
HETATM   34  C26 UNL     1      -7.323  -1.278   3.412  1.00  0.00           C  
HETATM   35  O8  UNL     1      -7.498  -1.069   4.813  1.00  0.00           O  
HETATM   36  C27 UNL     1      -8.685  -1.854   3.040  1.00  0.00           C  
HETATM   37  O9  UNL     1      -8.654  -3.185   3.490  1.00  0.00           O  
HETATM   38  C28 UNL     1      -8.951  -1.714   1.602  1.00  0.00           C  
HETATM   39  C29 UNL     1      -9.017  -3.037   0.862  1.00  0.00           C  
HETATM   40  C30 UNL     1      -7.790  -3.875   0.912  1.00  0.00           C  
HETATM   41  C31 UNL     1      -6.883  -3.728  -0.293  1.00  0.00           C  
HETATM   42  C32 UNL     1      -5.460  -3.907   0.193  1.00  0.00           C  
HETATM   43  C33 UNL     1      -4.457  -3.199  -0.683  1.00  0.00           C  
HETATM   44  C34 UNL     1      -3.032  -3.473  -0.229  1.00  0.00           C  
HETATM   45  C35 UNL     1      -2.069  -2.543  -0.876  1.00  0.00           C  
HETATM   46  O10 UNL     1      -2.327  -2.320  -2.113  1.00  0.00           O  
HETATM   47  O11 UNL     1      -1.024  -1.975  -0.263  1.00  0.00           O  
HETATM   48  C36 UNL     1     -10.080  -0.812   1.151  1.00  0.00           C  
HETATM   49  O12 UNL     1     -10.515  -0.025   2.186  1.00  0.00           O  
HETATM   50  C37 UNL     1      -9.547  -0.004  -0.006  1.00  0.00           C  
HETATM   51  C38 UNL     1      -9.348   1.447   0.150  1.00  0.00           C  
HETATM   52  O13 UNL     1     -10.277   1.850   1.152  1.00  0.00           O  
HETATM   53  C39 UNL     1      -8.090   2.128   0.347  1.00  0.00           C  
HETATM   54  C40 UNL     1      -8.142   3.535  -0.197  1.00  0.00           C  
HETATM   55  C41 UNL     1      -9.052   4.071  -0.962  1.00  0.00           C  
HETATM   56  C42 UNL     1      -8.858   5.497  -1.363  1.00  0.00           C  
HETATM   57  O14 UNL     1      -7.463   5.715  -1.384  1.00  0.00           O  
HETATM   58  C43 UNL     1      -9.519   5.942  -2.596  1.00  0.00           C  
HETATM   59  C44 UNL     1      -9.205   5.305  -3.878  1.00  0.00           C  
HETATM   60  C45 UNL     1      -9.486   3.874  -4.087  1.00  0.00           C  
HETATM   61  C46 UNL     1     -10.905   3.453  -3.985  1.00  0.00           C  
HETATM   62  C47 UNL     1     -11.040   1.956  -4.213  1.00  0.00           C  
HETATM   63  C48 UNL     1      -6.818   1.604  -0.182  1.00  0.00           C  
HETATM   64  O15 UNL     1      -5.887   2.670  -0.416  1.00  0.00           O  
HETATM   65  C49 UNL     1      -6.074   0.460   0.330  1.00  0.00           C  
HETATM   66  O16 UNL     1      -4.778   0.546  -0.313  1.00  0.00           O  
HETATM   67  H1  UNL     1      18.723  -0.962   3.743  1.00  0.00           H  
HETATM   68  H2  UNL     1      17.708  -0.227   5.003  1.00  0.00           H  
HETATM   69  H3  UNL     1      16.917  -0.985   3.578  1.00  0.00           H  
HETATM   70  H4  UNL     1      18.842   1.211   2.874  1.00  0.00           H  
HETATM   71  H5  UNL     1      17.387   1.740   3.753  1.00  0.00           H  
HETATM   72  H6  UNL     1      16.836   1.739   1.371  1.00  0.00           H  
HETATM   73  H7  UNL     1      15.895   0.522   2.296  1.00  0.00           H  
HETATM   74  H8  UNL     1      17.308  -1.269   1.583  1.00  0.00           H  
HETATM   75  H9  UNL     1      18.471  -0.091   0.753  1.00  0.00           H  
HETATM   76  H10 UNL     1      16.591   0.465  -0.858  1.00  0.00           H  
HETATM   77  H11 UNL     1      16.951  -1.290  -0.828  1.00  0.00           H  
HETATM   78  H12 UNL     1      14.709   0.122   0.707  1.00  0.00           H  
HETATM   79  H13 UNL     1      15.062  -1.664   0.791  1.00  0.00           H  
HETATM   80  H14 UNL     1      14.680  -1.720  -1.719  1.00  0.00           H  
HETATM   81  H15 UNL     1      14.313   0.017  -1.684  1.00  0.00           H  
HETATM   82  H16 UNL     1      12.860  -2.190  -0.093  1.00  0.00           H  
HETATM   83  H17 UNL     1      12.457  -0.455  -0.008  1.00  0.00           H  
HETATM   84  H18 UNL     1      11.994  -0.368  -2.435  1.00  0.00           H  
HETATM   85  H19 UNL     1      12.478  -2.104  -2.627  1.00  0.00           H  
HETATM   86  H20 UNL     1      10.607  -2.685  -1.031  1.00  0.00           H  
HETATM   87  H21 UNL     1      10.303  -0.909  -0.872  1.00  0.00           H  
HETATM   88  H22 UNL     1       8.849  -2.410  -2.600  1.00  0.00           H  
HETATM   89  H23 UNL     1      10.372  -2.568  -3.439  1.00  0.00           H  
HETATM   90  H24 UNL     1       8.975  -0.894  -4.471  1.00  0.00           H  
HETATM   91  H25 UNL     1      10.653  -0.500  -4.126  1.00  0.00           H  
HETATM   92  H26 UNL     1       9.933   1.036  -2.229  1.00  0.00           H  
HETATM   93  H27 UNL     1       9.358   1.442  -3.863  1.00  0.00           H  
HETATM   94  H28 UNL     1       7.121   0.527  -3.291  1.00  0.00           H  
HETATM   95  H29 UNL     1       7.653   1.907  -2.234  1.00  0.00           H  
HETATM   96  H30 UNL     1       7.664  -1.076  -1.464  1.00  0.00           H  
HETATM   97  H31 UNL     1       8.248   0.289  -0.413  1.00  0.00           H  
HETATM   98  H32 UNL     1       5.484  -0.037  -1.570  1.00  0.00           H  
HETATM   99  H33 UNL     1       6.044   1.351  -0.479  1.00  0.00           H  
HETATM  100  H34 UNL     1       6.065  -1.607   0.227  1.00  0.00           H  
HETATM  101  H35 UNL     1       6.660  -0.207   1.272  1.00  0.00           H  
HETATM  102  H36 UNL     1       4.371   0.670   1.434  1.00  0.00           H  
HETATM  103  H37 UNL     1       4.438  -1.041   1.930  1.00  0.00           H  
HETATM  104  H38 UNL     1       3.580  -0.082  -0.868  1.00  0.00           H  
HETATM  105  H39 UNL     1       3.544  -1.807  -0.203  1.00  0.00           H  
HETATM  106  H40 UNL     1      -0.241  -2.061   2.322  1.00  0.00           H  
HETATM  107  H41 UNL     1       0.088  -0.322   2.407  1.00  0.00           H  
HETATM  108  H42 UNL     1      -0.464   0.003   0.052  1.00  0.00           H  
HETATM  109  H43 UNL     1      -2.980  -1.199   0.761  1.00  0.00           H  
HETATM  110  H44 UNL     1      -2.394   0.532   0.989  1.00  0.00           H  
HETATM  111  H45 UNL     1      -3.051   2.224   3.604  1.00  0.00           H  
HETATM  112  H46 UNL     1      -5.533  -1.017   1.688  1.00  0.00           H  
HETATM  113  H47 UNL     1      -7.942   0.490   2.510  1.00  0.00           H  
HETATM  114  H48 UNL     1      -7.282   0.944   4.437  1.00  0.00           H  
HETATM  115  H49 UNL     1      -6.523  -2.015   3.360  1.00  0.00           H  
HETATM  116  H50 UNL     1      -6.689  -1.340   5.260  1.00  0.00           H  
HETATM  117  H51 UNL     1      -9.476  -1.286   3.593  1.00  0.00           H  
HETATM  118  H52 UNL     1      -9.591  -3.498   3.596  1.00  0.00           H  
HETATM  119  H53 UNL     1      -8.138  -1.071   1.313  1.00  0.00           H  
HETATM  120  H54 UNL     1      -9.418  -2.911  -0.167  1.00  0.00           H  
HETATM  121  H55 UNL     1      -9.826  -3.617   1.398  1.00  0.00           H  
HETATM  122  H56 UNL     1      -8.041  -4.985   0.912  1.00  0.00           H  
HETATM  123  H57 UNL     1      -7.162  -3.629   1.787  1.00  0.00           H  
HETATM  124  H58 UNL     1      -7.063  -4.543  -1.041  1.00  0.00           H  
HETATM  125  H59 UNL     1      -7.021  -2.727  -0.740  1.00  0.00           H  
HETATM  126  H60 UNL     1      -5.387  -3.474   1.231  1.00  0.00           H  
HETATM  127  H61 UNL     1      -5.218  -4.981   0.257  1.00  0.00           H  
HETATM  128  H62 UNL     1      -4.549  -3.645  -1.708  1.00  0.00           H  
HETATM  129  H63 UNL     1      -4.651  -2.135  -0.800  1.00  0.00           H  
HETATM  130  H64 UNL     1      -2.789  -4.512  -0.621  1.00  0.00           H  
HETATM  131  H65 UNL     1      -2.924  -3.560   0.861  1.00  0.00           H  
HETATM  132  H66 UNL     1     -10.932  -1.477   0.821  1.00  0.00           H  
HETATM  133  H67 UNL     1     -11.428  -0.233   2.441  1.00  0.00           H  
HETATM  134  H68 UNL     1     -10.366  -0.145  -0.797  1.00  0.00           H  
HETATM  135  H69 UNL     1      -8.680  -0.460  -0.500  1.00  0.00           H  
HETATM  136  H70 UNL     1      -9.830   1.876  -0.779  1.00  0.00           H  
HETATM  137  H71 UNL     1      -9.818   2.484   1.770  1.00  0.00           H  
HETATM  138  H72 UNL     1      -8.021   2.426   1.451  1.00  0.00           H  
HETATM  139  H73 UNL     1      -7.293   4.218   0.086  1.00  0.00           H  
HETATM  140  H74 UNL     1      -9.930   3.527  -1.295  1.00  0.00           H  
HETATM  141  H75 UNL     1      -9.232   6.103  -0.510  1.00  0.00           H  
HETATM  142  H76 UNL     1      -7.147   6.226  -0.617  1.00  0.00           H  
HETATM  143  H77 UNL     1      -9.222   7.036  -2.711  1.00  0.00           H  
HETATM  144  H78 UNL     1     -10.643   6.055  -2.471  1.00  0.00           H  
HETATM  145  H79 UNL     1      -8.141   5.585  -4.158  1.00  0.00           H  
HETATM  146  H80 UNL     1      -9.791   5.870  -4.672  1.00  0.00           H  
HETATM  147  H81 UNL     1      -8.865   3.267  -3.402  1.00  0.00           H  
HETATM  148  H82 UNL     1      -9.141   3.530  -5.112  1.00  0.00           H  
HETATM  149  H83 UNL     1     -11.504   3.907  -4.834  1.00  0.00           H  
HETATM  150  H84 UNL     1     -11.458   3.703  -3.090  1.00  0.00           H  
HETATM  151  H85 UNL     1     -10.100   1.573  -4.662  1.00  0.00           H  
HETATM  152  H86 UNL     1     -11.103   1.451  -3.209  1.00  0.00           H  
HETATM  153  H87 UNL     1     -11.942   1.708  -4.792  1.00  0.00           H  
HETATM  154  H88 UNL     1      -7.082   1.336  -1.270  1.00  0.00           H  
HETATM  155  H89 UNL     1      -5.418   2.571  -1.262  1.00  0.00           H  
HETATM  156  H90 UNL     1      -6.381  -0.503  -0.215  1.00  0.00           H  
HETATM  157  H91 UNL     1      -4.418   1.403   0.058  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8   80   81
CONECT    8    9   82   83
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18  100  101
CONECT   18   19  102  103
CONECT   19   20  104  105
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  106  107
CONECT   24   25   47  108
CONECT   25   26  109  110
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29  111
CONECT   30   31
CONECT   31   32   65  112
CONECT   32   33   34  113
CONECT   33  114
CONECT   34   35   36  115
CONECT   35  116
CONECT   36   37   38  117
CONECT   37  118
CONECT   38   39   48  119
CONECT   39   40  120  121
CONECT   40   41  122  123
CONECT   41   42  124  125
CONECT   42   43  126  127
CONECT   43   44  128  129
CONECT   44   45  130  131
CONECT   45   46   46   47
CONECT   48   49   50  132
CONECT   49  133
CONECT   50   51  134  135
CONECT   51   52   53  136
CONECT   52  137
CONECT   53   54   63  138
CONECT   54   55   55  139
CONECT   55   56  140
CONECT   56   57   58  141
CONECT   57  142
CONECT   58   59  143  144
CONECT   59   60  145  146
CONECT   60   61  147  148
CONECT   61   62  149  150
CONECT   62  151  152  153
CONECT   63   64   65  154
CONECT   64  155
CONECT   65   66  156
CONECT   66  157
END
Download

SMILES for HMDB0277059 (PI(20:0/PGF1alpha))

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CCCCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@H]2O
Download

INCHI for HMDB0277059 (PI(20:0/PGF1alpha))

InChI=1S/C49H91O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(53)62-34-37-35-63-66(60,61)65-49-47(58)45(56)39(32-31-36(50)27-23-6-4-2)41(52)33-40(51)38(44(55)46(57)48(49)59)28-24-21-22-26-30-43(54)64-37/h31-32,36-41,44-52,55-59H,3-30,33-35H2,1-2H3,(H,60,61)/b32-31+/t36-,37+,38-,39-,40-,41+,44+,45+,46-,47+,48+,49+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-Octahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoic acidGenerator
PI(20:0/pgf1a)Generator
PI(20:0/pgf1α)Generator
Chemical FormulaC49H91O16P
Average Molecular Weight967.225
Monoisotopic Molecular Weight966.604473848
IUPAC Name[(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate
Traditional Name[(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl icosanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CCCCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@H]2O
InChI Identifier
InChI=1S/C49H91O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(53)62-34-37-35-63-66(60,61)65-49-47(58)45(56)39(32-31-36(50)27-23-6-4-2)41(52)33-40(51)38(44(55)46(57)48(49)59)28-24-21-22-26-30-43(54)64-37/h31-32,36-41,44-52,55-59H,3-30,33-35H2,1-2H3,(H,60,61)/b32-31+/t36-,37+,38-,39-,40-,41+,44+,45+,46-,47+,48+,49+/m0/s1
InChI KeyXXBYGOMFAWLECS-XTLUQVADSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.65ALOGPS
logP7.26ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area270.2 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity251.35 m³·mol⁻¹ChemAxon
Polarizability111.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+310.36132859911
AllCCS[M+H-H2O]+310.69832859911
AllCCS[M+Na]+309.91532859911
AllCCS[M+NH4]+310.01832859911
AllCCS[M-H]-316.19732859911
AllCCS[M+Na-2H]-321.29132859911
AllCCS[M+HCOO]-326.90532859911
DeepCCS[M+H]+318.86830932474
DeepCCS[M-H]-317.14430932474
DeepCCS[M-2H]-352.94830932474
DeepCCS[M+Na]+326.41630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:0/PGF1alpha) 10V, Positive-QTOFsplash10-014j-0000000009-d73bee382f5e87cc419f2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:0/PGF1alpha) 20V, Positive-QTOFsplash10-000t-3100000029-fbfd6592535ffdd674d92021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:0/PGF1alpha) 40V, Positive-QTOFsplash10-076r-7900006000-131856a4f70f1d8482722021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:0/PGF1alpha) 10V, Negative-QTOFsplash10-014i-0000000009-1aad202b74cdefe584172021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:0/PGF1alpha) 20V, Negative-QTOFsplash10-014i-0001002009-c26ad7ea8b906764b38e2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:0/PGF1alpha) 40V, Negative-QTOFsplash10-0uk9-1000009001-5e41828aae647d3620582021-10-19Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available