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Showing metabocard for PI(PGJ2/20:1(11Z)) (HMDB0277100)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 07:04:01 UTC
Update Date2022-11-30 20:01:05 UTC
HMDB IDHMDB0277100
Secondary Accession NumbersNone
Metabolite Identification
Common NamePI(PGJ2/20:1(11Z))
DescriptionPI(PGJ2/20:1(11Z)) 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(PGJ2/20:1(11Z)), in particular, consists of one chain of Prostaglandin J2 at the C-1 position and one chain of 11Z-eicosenoyl 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 HMDB0277100 (PI(PGJ2/20:1(11Z)))


  Mrv1652309132109042D          

 65 66  0  0  1  0            999 V2000
    1.1522    6.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    7.2008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1988    7.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2337    6.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    7.2753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3159    8.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    6.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821    6.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    5.4806    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    4.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    5.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    4.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    4.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    3.7132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0617    3.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    3.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    2.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0097    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9469    8.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2404    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    2.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    2.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4916    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2474    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0308    4.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4179    4.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5977    5.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1922    5.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819    6.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
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  9 10  1  0  0  0  0
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 62 63  1  6  0  0  0
 62 64  1  0  0  0  0
 30 64  1  0  0  0  0
 64 65  1  6  0  0  0
M  END
Download

3D MOL for HMDB0277100 (PI(PGJ2/20:1(11Z)))

HMDB0277100
     RDKit          3D
PI(PGJ2/20:1(11Z))
148149  0  0  0  0  0  0  0  0999 V2000
   18.7793    0.5055    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3734    1.0274    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9004    1.8205    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5126    2.3481    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5102    1.2203    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617    0.2901   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4962   -0.8241    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893   -0.3468    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5749    0.4380   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5239    0.0588   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872   -1.1541   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745   -1.1684   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175   -0.6428   -1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.8002   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488    1.2824   -2.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    1.4666   -2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.4802   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    0.2545   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -0.8506    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.4946    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.6106    0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -1.4911    0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -1.2682    0.6757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7558   -1.5613    2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -1.2127    2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -0.5848    3.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    0.5371    2.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -1.0971    4.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842   -2.4099    4.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592   -2.3345    4.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660   -1.2206    4.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385   -1.3049    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3359   -2.5802    2.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137   -2.5223    1.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6142   -1.5057    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5747   -0.2127    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7689    0.7944    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6638    1.3021   -0.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8434    1.4007   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9890    0.8267   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1669    1.0044   -2.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2615    0.3137   -2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4366    2.4939   -2.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7786    3.0127   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0263    4.4982   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3779    5.0626    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6281    6.5418    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4905    0.6985   -1.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.7735   -0.6755   -2.2091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2018   -0.5619   -3.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137   -1.6398   -2.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5951   -1.2083   -1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -1.6603   -1.6918 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9196   -2.8769   -2.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -0.3336   -2.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -1.9866   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -2.1505   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -2.9774   -1.7404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5957   -3.0085   -1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9856   -3.4014   -0.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6894   -3.9084   -0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778   -2.3724    0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2128   -2.3586    1.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7348   -0.3097    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1836    0.0612    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4276    1.3242    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4208    1.6437    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7126    0.1545    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0362    1.2779   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5640    2.7286    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5298    2.9465    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058    3.0113    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5250    1.7619    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6936    0.6871    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4722   -0.1739   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1631    0.8014   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5712   -1.5193   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8425   -1.3539    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1156    0.3894    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4448   -1.1453    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0277100 (PI(PGJ2/20:1(11Z)))


  Mrv1652309132109042D          

 65 66  0  0  1  0            999 V2000
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 64 65  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0277100

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC\C=C/C[C@H]2C=CC(=O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@@H](O)[C@@H](OP(O)(=O)OC1)[C@H](O)[C@@H](O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C49H83O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(53)63-39-35-61-42(52)29-25-22-21-24-27-37-31-34-41(51)40(33-32-38(50)28-23-6-4-2)45(55)47(57)49(48(58)46(56)44(37)54)64-65(59,60)62-36-39/h12-13,21,24,31-34,37-40,44-50,54-58H,3-11,14-20,22-23,25-30,35-36H2,1-2H3,(H,59,60)/b13-12-,24-21-,33-32+,34-31?/t37-,38-,39+,40-,44+,45+,46-,47+,48+,49+/m0/s1

> <INCHI_KEY>
LMUXSNVXHSTNKT-CHZMOVMKSA-N

> <FORMULA>
C49H83O15P

> <MOLECULAR_WEIGHT>
943.162

> <EXACT_MASS>
942.546958971

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
104.87821490910738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6R,13Z,16S,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,19-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
8.451823349333337

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.458150479780842

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8334273360261366

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5975833372759078

> <JCHEM_POLAR_SURFACE_AREA>
246.80999999999995

> <JCHEM_REFRACTIVITY>
252.17170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6R,13Z,16S,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,19-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0277100 (PI(PGJ2/20:1(11Z)))

HMDB0277100
     RDKit          3D
PI(PGJ2/20:1(11Z))
148149  0  0  0  0  0  0  0  0999 V2000
   18.7793    0.5055    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3734    1.0274    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9004    1.8205    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5126    2.3481    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5102    1.2203    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617    0.2901   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4962   -0.8241    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893   -0.3468    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5749    0.4380   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5239    0.0588   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872   -1.1541   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745   -1.1684   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175   -0.6428   -1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.8002   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488    1.2824   -2.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    1.4666   -2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.4802   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    0.2545   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -0.8506    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.4946    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.6106    0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -1.4911    0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -1.2682    0.6757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7558   -1.5613    2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -1.2127    2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -0.5848    3.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    0.5371    2.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -1.0971    4.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842   -2.4099    4.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592   -2.3345    4.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660   -1.2206    4.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385   -1.3049    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3359   -2.5802    2.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137   -2.5223    1.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6142   -1.5057    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5747   -0.2127    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7689    0.7944    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9511    1.3875    1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    1.3021   -0.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8434    1.4007   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9890    0.8267   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1669    1.0044   -2.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2615    0.3137   -2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4366    2.4939   -2.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7786    3.0127   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0263    4.4982   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3779    5.0626    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6281    6.5418    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4905    0.6985   -1.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3697    0.8412   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735   -0.6755   -2.2091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2018   -0.5619   -3.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137   -1.6398   -2.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5951   -1.2083   -1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -1.6603   -1.6918 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9196   -2.8769   -2.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -0.3336   -2.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -1.9866   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -2.1505   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -2.9774   -1.7404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5957   -3.0085   -1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9856   -3.4014   -0.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6894   -3.9084   -0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778   -2.3724    0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2128   -2.3586    1.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7348   -0.3097    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1836    0.0612    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4276    1.3242    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4208    1.6437    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7126    0.1545    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0362    1.2779   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5640    2.7286    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5298    2.9465    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058    3.0113    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5250    1.7619    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6936    0.6871    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4722   -0.1739   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1631    0.8014   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5712   -1.5193   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8425   -1.3539    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1156    0.3894    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4448   -1.1453    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802    1.3928   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2705    0.7282   -2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7963   -1.7090   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3801   -1.9166   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440   -0.7523    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1118   -2.2745   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -1.2061   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542   -1.0606   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323    1.4095   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    1.1128   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053    2.2594   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    0.5556   -3.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.7313   -3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.4992   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -0.5600   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335    0.6712   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    1.2035    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    0.2185    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.9739    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -1.8281   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -0.2341    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -1.0102    2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.6372    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -1.2723    4.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -0.3269    5.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -3.0406    5.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052   -2.9633    3.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168   -2.1421    5.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926   -3.3221    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -0.2069    4.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5731   -0.4279    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3225   -2.8863    3.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715   -3.4258    3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9707   -3.5376    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5728   -1.9321    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3592    0.2252    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2889    2.3958   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7766    2.0149   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1685    0.2127   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8449    0.7520   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0151   -0.1923   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5306    3.0493   -2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2968    2.7573   -3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9367    2.8691   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7208    2.5499   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1386    5.0464   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8604    4.7311   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5433    4.8807    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2817    4.5324    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2987    6.8803    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0534    6.7934   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6895    7.1310    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2821    1.3925   -2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    1.5476   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6741   -1.0644   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3753   -0.2500   -4.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -1.7455   -3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -0.5456   -3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -3.2214   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -1.8336   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966   -3.7957   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8119   -3.2480   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589   -4.2723   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -4.7922   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3070   -1.4129    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   -3.2201    1.5799 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
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  9 10  2  0
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 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  1  0
 58 59  1  0
 53 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 59 23  1  0
 64 34  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  2 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  0
  4 74  1  0
  5 75  1  0
  5 76  1  0
  6 77  1  0
  6 78  1  0
  7 79  1  0
  7 80  1  0
  8 81  1  0
  8 82  1  0
  9 83  1  0
 10 84  1  0
 11 85  1  0
 11 86  1  0
 12 87  1  0
 12 88  1  0
 13 89  1  0
 13 90  1  0
 14 91  1  0
 14 92  1  0
 15 93  1  0
 15 94  1  0
 16 95  1  0
 16 96  1  0
 17 97  1  0
 17 98  1  0
 18 99  1  0
 18100  1  0
 19101  1  0
 19102  1  0
 23103  1  6
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 28106  1  0
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 29108  1  0
 29109  1  0
 30110  1  0
 30111  1  0
 31112  1  0
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 33114  1  0
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 39119  1  1
 40120  1  0
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 59141  1  0
 59142  1  0
 60143  1  6
 61144  1  0
 62145  1  1
 63146  1  0
 64147  1  6
 65148  1  0
M  END
Download

PDB for HMDB0277100 (PI(PGJ2/20:1(11Z)))

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       2.151  11.914   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.349  13.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.104  13.484   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.170  11.946   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.699  13.581   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.190  15.040   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.918  12.534   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.367  11.803   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       8.541  10.230   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       9.639   9.150   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.926  10.903   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.875   8.798   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.831   7.634   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.408   6.931   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.849   6.890   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.332   6.480   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.861   5.669   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.251   4.380   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.655   5.801   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.563   7.062   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.571   8.612   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.885  10.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.348  11.591   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.338  12.796   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.833  13.881   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.768  15.152   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.099  14.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.196  12.526   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.111  11.288   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.134  10.953   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.849  10.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.939   8.568   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.653   7.721   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.744   6.184   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.723   8.411   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.009   7.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.386   8.254   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.672   7.407   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.049   8.097   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.778   5.436   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.668   4.369   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.189   4.796   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.038   2.874   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.518   2.446   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.627   3.514   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.107   3.087   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.217   4.155   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.696   3.728   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.806   4.796   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.285   4.369   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.395   5.436   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.875   5.009   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.984   6.077   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.615   7.572   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.724   8.640   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.204   8.213   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.313   9.280   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.793   8.853   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      23.903   9.921   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.382   9.494   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.492  10.562   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.940  11.263   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       6.981  10.129   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.588  10.395   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.745   8.863   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   62                                                  
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   40                                                  
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    2   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   64                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   14   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62    7   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   30   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END
Download

3D PDB for HMDB0277100 (PI(PGJ2/20:1(11Z)))

COMPND    HMDB0277100
HETATM    1  C1  UNL     1      18.779   0.506   1.595  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.373   1.027   1.847  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.900   1.821   0.658  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.513   2.348   0.870  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.510   1.220   1.094  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.462   0.290  -0.074  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.496  -0.824   0.162  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.089  -0.347   0.381  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.575   0.438  -0.754  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.524   0.059  -1.464  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.787  -1.154  -1.199  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.374  -1.168  -0.801  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.318  -0.643  -1.680  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.275   0.800  -2.010  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.149   1.282  -2.825  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.821   1.467  -2.336  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.046   0.480  -1.595  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.376   0.254  -0.148  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.509  -0.851   0.397  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.093  -0.495   0.354  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.587   0.611   0.048  1.00  0.00           O  
HETATM   22  O2  UNL     1       1.169  -1.491   0.690  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.216  -1.268   0.676  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.756  -1.561   2.068  1.00  0.00           C  
HETATM   25  O3  UNL     1      -2.100  -1.213   2.124  1.00  0.00           O  
HETATM   26  C23 UNL     1      -2.808  -0.585   3.095  1.00  0.00           C  
HETATM   27  O4  UNL     1      -3.384   0.537   2.845  1.00  0.00           O  
HETATM   28  C24 UNL     1      -2.989  -1.097   4.482  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.684  -2.410   4.569  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.159  -2.334   4.852  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.866  -1.221   4.228  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.938  -1.305   3.469  1.00  0.00           C  
HETATM   33  C29 UNL     1      -7.336  -2.580   2.886  1.00  0.00           C  
HETATM   34  C30 UNL     1      -7.614  -2.522   1.383  1.00  0.00           C  
HETATM   35  C31 UNL     1      -8.614  -1.506   1.001  1.00  0.00           C  
HETATM   36  C32 UNL     1      -8.575  -0.213   1.047  1.00  0.00           C  
HETATM   37  C33 UNL     1      -7.769   0.794   0.428  1.00  0.00           C  
HETATM   38  O5  UNL     1      -6.951   1.388   1.264  1.00  0.00           O  
HETATM   39  C34 UNL     1      -7.664   1.302  -0.930  1.00  0.00           C  
HETATM   40  C35 UNL     1      -8.843   1.401  -1.756  1.00  0.00           C  
HETATM   41  C36 UNL     1      -9.989   0.827  -1.523  1.00  0.00           C  
HETATM   42  C37 UNL     1     -11.167   1.004  -2.470  1.00  0.00           C  
HETATM   43  O6  UNL     1     -12.261   0.314  -2.023  1.00  0.00           O  
HETATM   44  C38 UNL     1     -11.437   2.494  -2.470  1.00  0.00           C  
HETATM   45  C39 UNL     1     -11.779   3.013  -1.088  1.00  0.00           C  
HETATM   46  C40 UNL     1     -12.026   4.498  -1.198  1.00  0.00           C  
HETATM   47  C41 UNL     1     -12.378   5.063   0.184  1.00  0.00           C  
HETATM   48  C42 UNL     1     -12.628   6.542   0.101  1.00  0.00           C  
HETATM   49  C43 UNL     1      -6.491   0.698  -1.736  1.00  0.00           C  
HETATM   50  O7  UNL     1      -5.370   0.841  -0.926  1.00  0.00           O  
HETATM   51  C44 UNL     1      -6.774  -0.675  -2.209  1.00  0.00           C  
HETATM   52  O8  UNL     1      -7.202  -0.562  -3.558  1.00  0.00           O  
HETATM   53  C45 UNL     1      -5.614  -1.640  -2.098  1.00  0.00           C  
HETATM   54  O9  UNL     1      -4.595  -1.208  -1.318  1.00  0.00           O  
HETATM   55  P1  UNL     1      -3.052  -1.660  -1.692  1.00  0.00           P  
HETATM   56  O10 UNL     1      -2.920  -2.877  -2.542  1.00  0.00           O  
HETATM   57  O11 UNL     1      -2.289  -0.334  -2.453  1.00  0.00           O  
HETATM   58  O12 UNL     1      -2.260  -1.987  -0.206  1.00  0.00           O  
HETATM   59  C46 UNL     1      -0.910  -2.150  -0.359  1.00  0.00           C  
HETATM   60  C47 UNL     1      -6.198  -2.977  -1.740  1.00  0.00           C  
HETATM   61  O13 UNL     1      -7.596  -3.008  -1.966  1.00  0.00           O  
HETATM   62  C48 UNL     1      -5.986  -3.401  -0.329  1.00  0.00           C  
HETATM   63  O14 UNL     1      -4.689  -3.908  -0.219  1.00  0.00           O  
HETATM   64  C49 UNL     1      -6.278  -2.372   0.707  1.00  0.00           C  
HETATM   65  O15 UNL     1      -5.213  -2.359   1.602  1.00  0.00           O  
HETATM   66  H1  UNL     1      18.735  -0.310   0.840  1.00  0.00           H  
HETATM   67  H2  UNL     1      19.184   0.061   2.519  1.00  0.00           H  
HETATM   68  H3  UNL     1      19.428   1.324   1.285  1.00  0.00           H  
HETATM   69  H4  UNL     1      17.421   1.644   2.755  1.00  0.00           H  
HETATM   70  H5  UNL     1      16.713   0.154   1.979  1.00  0.00           H  
HETATM   71  H6  UNL     1      17.036   1.278  -0.283  1.00  0.00           H  
HETATM   72  H7  UNL     1      17.564   2.729   0.581  1.00  0.00           H  
HETATM   73  H8  UNL     1      15.530   2.946   1.813  1.00  0.00           H  
HETATM   74  H9  UNL     1      15.206   3.011   0.056  1.00  0.00           H  
HETATM   75  H10 UNL     1      13.525   1.762   1.214  1.00  0.00           H  
HETATM   76  H11 UNL     1      14.694   0.687   2.024  1.00  0.00           H  
HETATM   77  H12 UNL     1      15.472  -0.174  -0.168  1.00  0.00           H  
HETATM   78  H13 UNL     1      14.163   0.801  -1.016  1.00  0.00           H  
HETATM   79  H14 UNL     1      13.571  -1.519  -0.708  1.00  0.00           H  
HETATM   80  H15 UNL     1      13.843  -1.354   1.097  1.00  0.00           H  
HETATM   81  H16 UNL     1      12.116   0.389   1.257  1.00  0.00           H  
HETATM   82  H17 UNL     1      11.445  -1.145   0.748  1.00  0.00           H  
HETATM   83  H18 UNL     1      12.080   1.393  -1.038  1.00  0.00           H  
HETATM   84  H19 UNL     1      10.271   0.728  -2.317  1.00  0.00           H  
HETATM   85  H20 UNL     1       9.796  -1.709  -2.241  1.00  0.00           H  
HETATM   86  H21 UNL     1      10.380  -1.917  -0.610  1.00  0.00           H  
HETATM   87  H22 UNL     1       8.244  -0.752   0.261  1.00  0.00           H  
HETATM   88  H23 UNL     1       8.112  -2.275  -0.604  1.00  0.00           H  
HETATM   89  H24 UNL     1       7.545  -1.206  -2.719  1.00  0.00           H  
HETATM   90  H25 UNL     1       6.354  -1.061  -1.424  1.00  0.00           H  
HETATM   91  H26 UNL     1       7.332   1.409  -1.045  1.00  0.00           H  
HETATM   92  H27 UNL     1       8.224   1.113  -2.542  1.00  0.00           H  
HETATM   93  H28 UNL     1       6.505   2.259  -3.355  1.00  0.00           H  
HETATM   94  H29 UNL     1       6.107   0.556  -3.746  1.00  0.00           H  
HETATM   95  H30 UNL     1       4.157   1.731  -3.259  1.00  0.00           H  
HETATM   96  H31 UNL     1       4.749   2.499  -1.781  1.00  0.00           H  
HETATM   97  H32 UNL     1       4.139  -0.560  -2.076  1.00  0.00           H  
HETATM   98  H33 UNL     1       2.933   0.671  -1.669  1.00  0.00           H  
HETATM   99  H34 UNL     1       3.985   1.204   0.416  1.00  0.00           H  
HETATM  100  H35 UNL     1       5.414   0.218   0.137  1.00  0.00           H  
HETATM  101  H36 UNL     1       3.789  -0.974   1.480  1.00  0.00           H  
HETATM  102  H37 UNL     1       3.727  -1.828  -0.094  1.00  0.00           H  
HETATM  103  H38 UNL     1      -0.392  -0.234   0.372  1.00  0.00           H  
HETATM  104  H39 UNL     1      -0.102  -1.010   2.771  1.00  0.00           H  
HETATM  105  H40 UNL     1      -0.564  -2.637   2.280  1.00  0.00           H  
HETATM  106  H41 UNL     1      -1.938  -1.272   4.862  1.00  0.00           H  
HETATM  107  H42 UNL     1      -3.396  -0.327   5.162  1.00  0.00           H  
HETATM  108  H43 UNL     1      -3.247  -3.041   5.384  1.00  0.00           H  
HETATM  109  H44 UNL     1      -3.505  -2.963   3.637  1.00  0.00           H  
HETATM  110  H45 UNL     1      -5.217  -2.142   5.973  1.00  0.00           H  
HETATM  111  H46 UNL     1      -5.593  -3.322   4.731  1.00  0.00           H  
HETATM  112  H47 UNL     1      -5.492  -0.207   4.397  1.00  0.00           H  
HETATM  113  H48 UNL     1      -7.573  -0.428   3.249  1.00  0.00           H  
HETATM  114  H49 UNL     1      -8.323  -2.886   3.349  1.00  0.00           H  
HETATM  115  H50 UNL     1      -6.671  -3.426   3.045  1.00  0.00           H  
HETATM  116  H51 UNL     1      -7.971  -3.538   1.102  1.00  0.00           H  
HETATM  117  H52 UNL     1      -9.573  -1.932   0.608  1.00  0.00           H  
HETATM  118  H53 UNL     1      -9.359   0.225   1.740  1.00  0.00           H  
HETATM  119  H54 UNL     1      -7.289   2.396  -0.816  1.00  0.00           H  
HETATM  120  H55 UNL     1      -8.777   2.015  -2.665  1.00  0.00           H  
HETATM  121  H56 UNL     1     -10.168   0.213  -0.671  1.00  0.00           H  
HETATM  122  H57 UNL     1     -10.845   0.752  -3.502  1.00  0.00           H  
HETATM  123  H58 UNL     1     -12.015  -0.192  -1.231  1.00  0.00           H  
HETATM  124  H59 UNL     1     -10.531   3.049  -2.786  1.00  0.00           H  
HETATM  125  H60 UNL     1     -12.297   2.757  -3.131  1.00  0.00           H  
HETATM  126  H61 UNL     1     -10.937   2.869  -0.377  1.00  0.00           H  
HETATM  127  H62 UNL     1     -12.721   2.550  -0.702  1.00  0.00           H  
HETATM  128  H63 UNL     1     -11.139   5.046  -1.554  1.00  0.00           H  
HETATM  129  H64 UNL     1     -12.860   4.731  -1.887  1.00  0.00           H  
HETATM  130  H65 UNL     1     -11.543   4.881   0.888  1.00  0.00           H  
HETATM  131  H66 UNL     1     -13.282   4.532   0.567  1.00  0.00           H  
HETATM  132  H67 UNL     1     -13.299   6.880   0.918  1.00  0.00           H  
HETATM  133  H68 UNL     1     -13.053   6.793  -0.885  1.00  0.00           H  
HETATM  134  H69 UNL     1     -11.689   7.131   0.206  1.00  0.00           H  
HETATM  135  H70 UNL     1      -6.282   1.392  -2.610  1.00  0.00           H  
HETATM  136  H71 UNL     1      -4.761   1.548  -1.188  1.00  0.00           H  
HETATM  137  H72 UNL     1      -7.674  -1.064  -1.692  1.00  0.00           H  
HETATM  138  H73 UNL     1      -6.375  -0.250  -4.036  1.00  0.00           H  
HETATM  139  H74 UNL     1      -5.207  -1.746  -3.145  1.00  0.00           H  
HETATM  140  H75 UNL     1      -2.102  -0.546  -3.409  1.00  0.00           H  
HETATM  141  H76 UNL     1      -0.669  -3.221  -0.138  1.00  0.00           H  
HETATM  142  H77 UNL     1      -0.550  -1.834  -1.356  1.00  0.00           H  
HETATM  143  H78 UNL     1      -5.797  -3.796  -2.393  1.00  0.00           H  
HETATM  144  H79 UNL     1      -7.812  -3.248  -2.883  1.00  0.00           H  
HETATM  145  H80 UNL     1      -6.659  -4.272  -0.141  1.00  0.00           H  
HETATM  146  H81 UNL     1      -4.588  -4.792  -0.608  1.00  0.00           H  
HETATM  147  H82 UNL     1      -6.307  -1.413   0.224  1.00  0.00           H  
HETATM  148  H83 UNL     1      -4.705  -3.220   1.580  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7   77   78
CONECT    7    8   79   80
CONECT    8    9   81   82
CONECT    9   10   10   83
CONECT   10   11   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93   94
CONECT   16   17   95   96
CONECT   17   18   97   98
CONECT   18   19   99  100
CONECT   19   20  101  102
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   59  103
CONECT   24   25  104  105
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29  106  107
CONECT   29   30  108  109
CONECT   30   31  110  111
CONECT   31   32   32  112
CONECT   32   33  113
CONECT   33   34  114  115
CONECT   34   35   64  116
CONECT   35   36   36  117
CONECT   36   37  118
CONECT   37   38   38   39
CONECT   39   40   49  119
CONECT   40   41   41  120
CONECT   41   42  121
CONECT   42   43   44  122
CONECT   43  123
CONECT   44   45  124  125
CONECT   45   46  126  127
CONECT   46   47  128  129
CONECT   47   48  130  131
CONECT   48  132  133  134
CONECT   49   50   51  135
CONECT   50  136
CONECT   51   52   53  137
CONECT   52  138
CONECT   53   54   60  139
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   57  140
CONECT   58   59
CONECT   59  141  142
CONECT   60   61   62  143
CONECT   61  144
CONECT   62   63   64  145
CONECT   63  146
CONECT   64   65  147
CONECT   65  148
END
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SMILES for HMDB0277100 (PI(PGJ2/20:1(11Z)))

CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC\C=C/C[C@H]2C=CC(=O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@@H](O)[C@@H](OP(O)(=O)OC1)[C@H](O)[C@@H](O)[C@@H]2O
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INCHI for HMDB0277100 (PI(PGJ2/20:1(11Z)))

InChI=1S/C49H83O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(53)63-39-35-61-42(52)29-25-22-21-24-27-37-31-34-41(51)40(33-32-38(50)28-23-6-4-2)45(55)47(57)49(48(58)46(56)44(37)54)64-65(59,60)62-36-39/h12-13,21,24,31-34,37-40,44-50,54-58H,3-11,14-20,22-23,25-30,35-36H2,1-2H3,(H,59,60)/b13-12-,24-21-,33-32+,34-31?/t37-,38-,39+,40-,44+,45+,46-,47+,48+,49+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1R,6R,13Z,16S,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-Hexahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,19-trioxo-2,4,8-trioxa-3-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl (11Z)-icos-11-enoic acidGenerator
Chemical FormulaC49H83O15P
Average Molecular Weight943.162
Monoisotopic Molecular Weight942.546958971
IUPAC Name(1R,6R,13Z,16S,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,19-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl (11Z)-icos-11-enoate
Traditional Name(1R,6R,13Z,16S,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,19-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC\C=C/C[C@H]2C=CC(=O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@@H](O)[C@@H](OP(O)(=O)OC1)[C@H](O)[C@@H](O)[C@@H]2O
InChI Identifier
InChI=1S/C49H83O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(53)63-39-35-61-42(52)29-25-22-21-24-27-37-31-34-41(51)40(33-32-38(50)28-23-6-4-2)45(55)47(57)49(48(58)46(56)44(37)54)64-65(59,60)62-36-39/h12-13,21,24,31-34,37-40,44-50,54-58H,3-11,14-20,22-23,25-30,35-36H2,1-2H3,(H,59,60)/b13-12-,24-21-,33-32+,34-31?/t37-,38-,39+,40-,44+,45+,46-,47+,48+,49+/m0/s1
InChI KeyLMUXSNVXHSTNKT-CHZMOVMKSA-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
logP5.24ALOGPS
logP8.45ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area246.81 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity252.17 m³·mol⁻¹ChemAxon
Polarizability104.88 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]+302.85132859911
AllCCS[M+H-H2O]+303.22432859911
AllCCS[M+Na]+302.35332859911
AllCCS[M+NH4]+302.46932859911
AllCCS[M-H]-296.33832859911
AllCCS[M+Na-2H]-302.96332859911
AllCCS[M+HCOO]-310.20932859911
DeepCCS[M+H]+315.31630932474
DeepCCS[M-H]-313.59230932474
DeepCCS[M-2H]-347.62830932474
DeepCCS[M+Na]+321.64630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(PGJ2/20:1(11Z)) 10V, Positive-QTOFsplash10-002f-0000000009-60e28949b10c00d6686d2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(PGJ2/20:1(11Z)) 20V, Positive-QTOFsplash10-056r-3200000079-70371771c2ae15ceea892021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(PGJ2/20:1(11Z)) 40V, Positive-QTOFsplash10-0uei-1200009020-3daeb90138cb9532bba12021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(PGJ2/20:1(11Z)) 10V, Negative-QTOFsplash10-0006-0000000009-6c6e268a316b078c14142021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(PGJ2/20:1(11Z)) 20V, Negative-QTOFsplash10-0006-0001009008-e2bf20ab36416380beb52021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(PGJ2/20:1(11Z)) 40V, Negative-QTOFsplash10-001i-0000009000-b8c390dc34f750e5e8392021-10-19Wishart 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