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Showing metabocard for PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)) (HMDB0277447)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 07:47:24 UTC
Update Date2022-11-30 20:01:15 UTC
HMDB IDHMDB0277447
Secondary Accession NumbersNone
Metabolite Identification
Common NamePI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S))
DescriptionPI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)) 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(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)), in particular, consists of one chain of 8Z,11Z,14Z-eicosatrienoyl at the C-1 position and one chain of Resolvin D5 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 HMDB0277447 (PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)))

PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S))
  Mrv1652309132109472D          

 68 68  0  0  1  0            999 V2000
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   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1678    1.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3257    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    2.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
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 17 18  1  0  0  0  0
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 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
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3D MOL for HMDB0277447 (PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)))

HMDB0277447
     RDKit          3D
PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S))
148148  0  0  0  0  0  0  0  0999 V2000
    3.8346   -7.6443    3.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -6.9000    5.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -7.2119    5.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076   -6.3913    5.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336   -4.9588    4.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -4.1126    6.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5003   -4.5315    7.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526   -2.6727    5.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8399    0.7271   -1.7596 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4078    2.1087   -2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    2.4423   -2.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.3947   -2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4116    2.0380    2.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    0.4645    4.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5646    1.1970    5.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -0.9798    4.9276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1836   -1.2175    5.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1208   -1.8017    2.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -6.9151    3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -8.1447    4.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0277447 (PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)))

PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S))
  Mrv1652309132109472D          

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 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0277447

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C51H81O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31-37-44(54)63-39-43(40-64-67(61,62)66-51-49(59)47(57)46(56)48(58)50(51)60)65-45(55)38-32-26-30-36-42(53)35-29-24-21-19-20-23-28-34-41(52)33-27-6-4-2/h6,9-10,12-13,15-16,20-21,23-24,27-30,34-36,41-43,46-53,56-60H,3-5,7-8,11,14,17-19,22,25-26,31-33,37-40H2,1-2H3,(H,61,62)/b10-9-,13-12-,16-15-,23-20-,24-21-,27-6-,34-28+,35-29+,36-30-/t41-,42-,43+,46-,47-,48+,49+,50+,51-/m0/s1

> <INCHI_KEY>
AAZSBBSVNWUZGY-YYAPXAPTSA-N

> <FORMULA>
C51H81O15P

> <MOLECULAR_WEIGHT>
965.168

> <EXACT_MASS>
964.531308906

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
107.57013835018907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
7.876732956000001

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.36053053171553

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8334890386226084

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4357617618275893

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999994

> <JCHEM_REFRACTIVITY>
269.5042

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0277447 (PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)))

HMDB0277447
     RDKit          3D
PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S))
148148  0  0  0  0  0  0  0  0999 V2000
    3.8346   -7.6443    3.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -6.9000    5.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -7.2119    5.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076   -6.3913    5.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336   -4.9588    4.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -4.1126    6.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5003   -4.5315    7.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526   -2.6727    5.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -2.1841    4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -0.7642    4.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -0.1902    3.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -0.9736    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -0.3765    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    0.1274    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.1503   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    0.6868   -1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    0.7271   -1.7596 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7497   -0.0133   -2.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    2.1087   -2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    2.4423   -2.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.3947   -2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    1.6799   -1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    1.7201   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    0.4786    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    0.4672    1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -0.7919   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -1.9434    0.6767 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8099   -2.9680   -1.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9137   -3.6604   -1.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0375   -1.9274   -6.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.7791   -6.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    0.3689   -7.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.5411   -7.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    2.7101   -7.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    2.9747   -6.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    3.9934   -7.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    5.0994   -6.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    5.4189   -5.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1757    6.5971   -4.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6105    9.4131   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8194   -2.4258    1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -1.6111    2.8373 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.0041    0.8063    3.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4116    2.0380    2.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    0.4645    4.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5646    1.1970    5.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -0.9798    4.9276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1836   -1.2175    5.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9623   -1.9172    3.7414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1208   -1.8017    2.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -6.9151    3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9313   -7.2549    6.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260   -8.2749    5.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3131   -4.2945    6.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407   -4.3511    7.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935   -1.9917    6.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6583    0.8976    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -0.8273    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -2.0196    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -0.3646    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039    0.5493   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -0.2263    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    1.0747   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1625    2.8818   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    3.4904   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3504    1.9654    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    0.8567    4.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747    0.7600    6.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -1.2650    5.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067   -2.1833    5.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893   -2.9406    4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647   -1.9999    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 27 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66 57  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  2 71  1  0
  2 72  1  0
  3 73  1  0
  4 74  1  0
  5 75  1  0
  5 76  1  0
  6 77  1  1
  7 78  1  0
  8 79  1  0
  9 80  1  0
 10 81  1  0
 11 82  1  0
 12 83  1  0
 12 84  1  0
 13 85  1  0
 14 86  1  0
 15 87  1  0
 16 88  1  0
 17 89  1  1
 18 90  1  0
 19 91  1  0
 20 92  1  0
 21 93  1  0
 21 94  1  0
 22 95  1  0
 22 96  1  0
 23 97  1  0
 23 98  1  0
 27 99  1  1
 28100  1  0
 28101  1  0
 32102  1  0
 32103  1  0
 33104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  0
 35109  1  0
 36110  1  0
 36111  1  0
 37112  1  0
 37113  1  0
 38114  1  0
 39115  1  0
 40116  1  0
 40117  1  0
 41118  1  0
 42119  1  0
 43120  1  0
 43121  1  0
 44122  1  0
 45123  1  0
 46124  1  0
 46125  1  0
 47126  1  0
 47127  1  0
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 48129  1  0
 49130  1  0
 49131  1  0
 50132  1  0
 50133  1  0
 50134  1  0
 51135  1  0
 51136  1  0
 55137  1  0
 57138  1  1
 58139  1  6
 59140  1  0
 60141  1  1
 61142  1  0
 62143  1  6
 63144  1  0
 64145  1  1
 65146  1  0
 66147  1  1
 67148  1  0
M  END
Download

PDB for HMDB0277447 (PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2O
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.114   1.440   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -3.677  -0.664   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.217  -0.664   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.879   0.671   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -0.458   1.437   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.313   2.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.225   2.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.539  -0.870   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.208   0.671   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.879   3.748   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.539   5.286   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.208   3.748   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.542   0.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.875   1.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.875   2.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.542   3.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.209   2.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.209   1.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.423   1.437   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.423   2.877   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.089   1.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.755   1.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.421   1.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.627   1.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -24.833   1.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -29.039   1.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -31.705   1.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -34.371   1.437   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.551  -1.434   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.551  -2.874   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.217  -1.434   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.883  -1.434   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.423  -1.434   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -14.756   0.778   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -16.089  -1.434   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.422  -0.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -18.755  -1.434   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -20.295  -1.434   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -21.628  -0.662   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -22.961  -1.434   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -24.501  -1.434   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -25.834  -0.662   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -27.168  -1.434   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -28.501  -0.662   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -28.501   0.778   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -29.834  -1.434   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -31.167  -0.662   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -32.707  -0.662   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -34.040  -1.434   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -35.373  -0.662   0.000  0.00  0.00           C+0
CONECT    1   23    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6    4                                             
CONECT    4    3    9                                                       
CONECT    5    3                                                            
CONECT    6    3   44                                                       
CONECT    7    8   22                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   17                                                            
CONECT   13   18                                                            
CONECT   14   21                                                            
CONECT   15   20                                                            
CONECT   16   19                                                            
CONECT   17   18   22   12                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20   16                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22   14                                                  
CONECT   22   17   21    7                                                  
CONECT   23    1   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   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   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44    6   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   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   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END
Download

3D PDB for HMDB0277447 (PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)))

COMPND    HMDB0277447
HETATM    1  C1  UNL     1       3.835  -7.644   3.881  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.469  -6.900   5.067  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.894  -7.212   5.233  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.908  -6.391   5.184  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.734  -4.959   4.936  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.251  -4.113   6.097  1.00  0.00           C  
HETATM    7  O1  UNL     1       6.500  -4.532   7.223  1.00  0.00           O  
HETATM    8  C7  UNL     1       6.953  -2.673   5.874  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.517  -2.184   4.705  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.255  -0.764   4.592  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.837  -0.190   3.513  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.591  -0.974   2.267  1.00  0.00           C  
HETATM   13  C12 UNL     1       6.503  -0.377   1.231  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.071   0.127   0.119  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.655   0.150  -0.213  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.270   0.687  -1.385  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.840   0.727  -1.760  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.750  -0.013  -2.962  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.408   2.109  -2.088  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.190   2.442  -2.401  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.128   1.395  -2.444  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.984   1.680  -1.493  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.676   1.720  -0.055  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.218   0.479   0.574  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.244   0.467   1.769  1.00  0.00           O  
HETATM   26  O4  UNL     1      -0.234  -0.792  -0.023  1.00  0.00           O  
HETATM   27  C23 UNL     1       0.212  -1.943   0.677  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.296  -2.592  -0.140  1.00  0.00           C  
HETATM   29  O5  UNL     1       0.810  -2.968  -1.436  1.00  0.00           O  
HETATM   30  C25 UNL     1       1.704  -3.521  -2.320  1.00  0.00           C  
HETATM   31  O6  UNL     1       2.914  -3.660  -1.928  1.00  0.00           O  
HETATM   32  C26 UNL     1       1.339  -3.954  -3.689  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.882  -2.738  -4.466  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.536  -3.115  -5.895  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.037  -1.927  -6.670  1.00  0.00           C  
HETATM   36  C30 UNL     1       1.026  -0.779  -6.719  1.00  0.00           C  
HETATM   37  C31 UNL     1       0.394   0.369  -7.544  1.00  0.00           C  
HETATM   38  C32 UNL     1       1.269   1.541  -7.615  1.00  0.00           C  
HETATM   39  C33 UNL     1       0.902   2.710  -7.147  1.00  0.00           C  
HETATM   40  C34 UNL     1      -0.423   2.975  -6.502  1.00  0.00           C  
HETATM   41  C35 UNL     1      -1.170   3.993  -7.238  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.588   5.099  -6.694  1.00  0.00           C  
HETATM   43  C37 UNL     1      -1.338   5.419  -5.266  1.00  0.00           C  
HETATM   44  C38 UNL     1      -2.702   5.537  -4.656  1.00  0.00           C  
HETATM   45  C39 UNL     1      -3.176   6.597  -4.070  1.00  0.00           C  
HETATM   46  C40 UNL     1      -2.442   7.850  -3.915  1.00  0.00           C  
HETATM   47  C41 UNL     1      -2.334   8.127  -2.400  1.00  0.00           C  
HETATM   48  C42 UNL     1      -1.610   9.413  -2.153  1.00  0.00           C  
HETATM   49  C43 UNL     1      -1.489   9.704  -0.668  1.00  0.00           C  
HETATM   50  C44 UNL     1      -2.894   9.786  -0.096  1.00  0.00           C  
HETATM   51  C45 UNL     1      -1.015  -2.869   0.728  1.00  0.00           C  
HETATM   52  O7  UNL     1      -2.048  -2.215   1.400  1.00  0.00           O  
HETATM   53  P1  UNL     1      -3.376  -3.247   1.449  1.00  0.00           P  
HETATM   54  O8  UNL     1      -3.480  -3.911   0.087  1.00  0.00           O  
HETATM   55  O9  UNL     1      -3.142  -4.465   2.600  1.00  0.00           O  
HETATM   56  O10 UNL     1      -4.819  -2.426   1.722  1.00  0.00           O  
HETATM   57  C46 UNL     1      -4.788  -1.611   2.837  1.00  0.00           C  
HETATM   58  C47 UNL     1      -5.013  -0.183   2.330  1.00  0.00           C  
HETATM   59  O11 UNL     1      -4.020   0.180   1.428  1.00  0.00           O  
HETATM   60  C48 UNL     1      -5.004   0.806   3.452  1.00  0.00           C  
HETATM   61  O12 UNL     1      -5.412   2.038   2.917  1.00  0.00           O  
HETATM   62  C49 UNL     1      -5.970   0.465   4.552  1.00  0.00           C  
HETATM   63  O13 UNL     1      -5.565   1.197   5.691  1.00  0.00           O  
HETATM   64  C50 UNL     1      -5.987  -0.980   4.928  1.00  0.00           C  
HETATM   65  O14 UNL     1      -7.184  -1.217   5.616  1.00  0.00           O  
HETATM   66  C51 UNL     1      -5.962  -1.917   3.741  1.00  0.00           C  
HETATM   67  O15 UNL     1      -7.121  -1.802   2.962  1.00  0.00           O  
HETATM   68  H1  UNL     1       3.522  -6.915   3.081  1.00  0.00           H  
HETATM   69  H2  UNL     1       2.889  -8.145   4.180  1.00  0.00           H  
HETATM   70  H3  UNL     1       4.528  -8.394   3.451  1.00  0.00           H  
HETATM   71  H4  UNL     1       4.197  -5.853   4.945  1.00  0.00           H  
HETATM   72  H5  UNL     1       3.931  -7.255   6.009  1.00  0.00           H  
HETATM   73  H6  UNL     1       6.126  -8.275   5.425  1.00  0.00           H  
HETATM   74  H7  UNL     1       7.917  -6.792   5.330  1.00  0.00           H  
HETATM   75  H8  UNL     1       5.711  -4.682   4.667  1.00  0.00           H  
HETATM   76  H9  UNL     1       7.362  -4.645   4.057  1.00  0.00           H  
HETATM   77  H10 UNL     1       8.313  -4.295   6.295  1.00  0.00           H  
HETATM   78  H11 UNL     1       5.541  -4.351   7.083  1.00  0.00           H  
HETATM   79  H12 UNL     1       7.093  -1.992   6.692  1.00  0.00           H  
HETATM   80  H13 UNL     1       6.397  -2.908   3.940  1.00  0.00           H  
HETATM   81  H14 UNL     1       6.408  -0.095   5.463  1.00  0.00           H  
HETATM   82  H15 UNL     1       5.658   0.898   3.509  1.00  0.00           H  
HETATM   83  H16 UNL     1       4.523  -0.827   2.027  1.00  0.00           H  
HETATM   84  H17 UNL     1       5.847  -2.020   2.445  1.00  0.00           H  
HETATM   85  H18 UNL     1       7.575  -0.365   1.419  1.00  0.00           H  
HETATM   86  H19 UNL     1       6.804   0.549  -0.593  1.00  0.00           H  
HETATM   87  H20 UNL     1       3.858  -0.226   0.389  1.00  0.00           H  
HETATM   88  H21 UNL     1       5.046   1.075  -2.018  1.00  0.00           H  
HETATM   89  H22 UNL     1       2.196   0.237  -1.038  1.00  0.00           H  
HETATM   90  H23 UNL     1       3.496   0.141  -3.559  1.00  0.00           H  
HETATM   91  H24 UNL     1       3.162   2.882  -2.062  1.00  0.00           H  
HETATM   92  H25 UNL     1       0.973   3.490  -2.629  1.00  0.00           H  
HETATM   93  H26 UNL     1      -0.327   1.466  -3.477  1.00  0.00           H  
HETATM   94  H27 UNL     1       0.545   0.393  -2.377  1.00  0.00           H  
HETATM   95  H28 UNL     1      -1.423   2.663  -1.776  1.00  0.00           H  
HETATM   96  H29 UNL     1      -1.847   0.960  -1.626  1.00  0.00           H  
HETATM   97  H30 UNL     1      -0.008   2.597   0.226  1.00  0.00           H  
HETATM   98  H31 UNL     1      -1.639   2.003   0.472  1.00  0.00           H  
HETATM   99  H32 UNL     1       0.567  -1.715   1.688  1.00  0.00           H  
HETATM  100  H33 UNL     1       2.172  -1.948  -0.309  1.00  0.00           H  
HETATM  101  H34 UNL     1       1.711  -3.495   0.380  1.00  0.00           H  
HETATM  102  H35 UNL     1       0.528  -4.713  -3.671  1.00  0.00           H  
HETATM  103  H36 UNL     1       2.199  -4.389  -4.193  1.00  0.00           H  
HETATM  104  H37 UNL     1       1.757  -2.032  -4.532  1.00  0.00           H  
HETATM  105  H38 UNL     1       0.019  -2.251  -3.990  1.00  0.00           H  
HETATM  106  H39 UNL     1      -0.286  -3.860  -5.860  1.00  0.00           H  
HETATM  107  H40 UNL     1       1.391  -3.618  -6.386  1.00  0.00           H  
HETATM  108  H41 UNL     1      -0.895  -1.577  -6.143  1.00  0.00           H  
HETATM  109  H42 UNL     1      -0.263  -2.183  -7.698  1.00  0.00           H  
HETATM  110  H43 UNL     1       1.269  -0.397  -5.715  1.00  0.00           H  
HETATM  111  H44 UNL     1       1.934  -1.125  -7.248  1.00  0.00           H  
HETATM  112  H45 UNL     1      -0.627   0.486  -7.216  1.00  0.00           H  
HETATM  113  H46 UNL     1       0.282  -0.056  -8.610  1.00  0.00           H  
HETATM  114  H47 UNL     1       2.272   1.454  -8.071  1.00  0.00           H  
HETATM  115  H48 UNL     1       1.620   3.555  -7.236  1.00  0.00           H  
HETATM  116  H49 UNL     1      -1.021   2.053  -6.536  1.00  0.00           H  
HETATM  117  H50 UNL     1      -0.152   3.233  -5.453  1.00  0.00           H  
HETATM  118  H51 UNL     1      -1.367   3.777  -8.296  1.00  0.00           H  
HETATM  119  H52 UNL     1      -2.154   5.848  -7.294  1.00  0.00           H  
HETATM  120  H53 UNL     1      -0.819   4.678  -4.679  1.00  0.00           H  
HETATM  121  H54 UNL     1      -0.842   6.416  -5.245  1.00  0.00           H  
HETATM  122  H55 UNL     1      -3.305   4.622  -4.742  1.00  0.00           H  
HETATM  123  H56 UNL     1      -4.211   6.500  -3.676  1.00  0.00           H  
HETATM  124  H57 UNL     1      -3.055   8.726  -4.294  1.00  0.00           H  
HETATM  125  H58 UNL     1      -1.435   7.861  -4.278  1.00  0.00           H  
HETATM  126  H59 UNL     1      -1.795   7.310  -1.893  1.00  0.00           H  
HETATM  127  H60 UNL     1      -3.350   8.170  -1.960  1.00  0.00           H  
HETATM  128  H61 UNL     1      -0.617   9.440  -2.635  1.00  0.00           H  
HETATM  129  H62 UNL     1      -2.191  10.255  -2.628  1.00  0.00           H  
HETATM  130  H63 UNL     1      -0.871   8.926  -0.190  1.00  0.00           H  
HETATM  131  H64 UNL     1      -0.977  10.676  -0.488  1.00  0.00           H  
HETATM  132  H65 UNL     1      -3.303   8.760   0.014  1.00  0.00           H  
HETATM  133  H66 UNL     1      -2.859  10.296   0.868  1.00  0.00           H  
HETATM  134  H67 UNL     1      -3.497  10.329  -0.864  1.00  0.00           H  
HETATM  135  H68 UNL     1      -1.326  -3.065  -0.304  1.00  0.00           H  
HETATM  136  H69 UNL     1      -0.755  -3.838   1.204  1.00  0.00           H  
HETATM  137  H70 UNL     1      -2.272  -4.893   2.479  1.00  0.00           H  
HETATM  138  H71 UNL     1      -3.818  -1.665   3.354  1.00  0.00           H  
HETATM  139  H72 UNL     1      -6.024  -0.186   1.875  1.00  0.00           H  
HETATM  140  H73 UNL     1      -4.185   1.115   1.161  1.00  0.00           H  
HETATM  141  H74 UNL     1      -3.972   0.965   3.835  1.00  0.00           H  
HETATM  142  H75 UNL     1      -6.350   1.965   2.566  1.00  0.00           H  
HETATM  143  H76 UNL     1      -6.996   0.857   4.322  1.00  0.00           H  
HETATM  144  H77 UNL     1      -5.875   0.760   6.533  1.00  0.00           H  
HETATM  145  H78 UNL     1      -5.176  -1.265   5.611  1.00  0.00           H  
HETATM  146  H79 UNL     1      -7.307  -2.183   5.795  1.00  0.00           H  
HETATM  147  H80 UNL     1      -5.889  -2.941   4.144  1.00  0.00           H  
HETATM  148  H81 UNL     1      -6.965  -2.000   2.015  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4    4   73
CONECT    4    5   74
CONECT    5    6   75   76
CONECT    6    7    8   77
CONECT    7   78
CONECT    8    9    9   79
CONECT    9   10   80
CONECT   10   11   11   81
CONECT   11   12   82
CONECT   12   13   83   84
CONECT   13   14   14   85
CONECT   14   15   86
CONECT   15   16   16   87
CONECT   16   17   88
CONECT   17   18   19   89
CONECT   18   90
CONECT   19   20   20   91
CONECT   20   21   92
CONECT   21   22   93   94
CONECT   22   23   95   96
CONECT   23   24   97   98
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   51   99
CONECT   28   29  100  101
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35  106  107
CONECT   35   36  108  109
CONECT   36   37  110  111
CONECT   37   38  112  113
CONECT   38   39   39  114
CONECT   39   40  115
CONECT   40   41  116  117
CONECT   41   42   42  118
CONECT   42   43  119
CONECT   43   44  120  121
CONECT   44   45   45  122
CONECT   45   46  123
CONECT   46   47  124  125
CONECT   47   48  126  127
CONECT   48   49  128  129
CONECT   49   50  130  131
CONECT   50  132  133  134
CONECT   51   52  135  136
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  137
CONECT   56   57
CONECT   57   58   66  138
CONECT   58   59   60  139
CONECT   59  140
CONECT   60   61   62  141
CONECT   61  142
CONECT   62   63   64  143
CONECT   63  144
CONECT   64   65   66  145
CONECT   65  146
CONECT   66   67  147
CONECT   67  148
END
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SMILES for HMDB0277447 (PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)))

[H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CC
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INCHI for HMDB0277447 (PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)))

InChI=1S/C51H81O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31-37-44(54)63-39-43(40-64-67(61,62)66-51-49(59)47(57)46(56)48(58)50(51)60)65-45(55)38-32-26-30-36-42(53)35-29-24-21-19-20-23-28-34-41(52)33-27-6-4-2/h6,9-10,12-13,15-16,20-21,23-24,27-30,34-36,41-43,46-53,56-60H,3-5,7-8,11,14,17-19,22,25-26,31-33,37-40H2,1-2H3,(H,61,62)/b10-9-,13-12-,16-15-,23-20-,24-21-,27-6-,34-28+,35-29+,36-30-/t41-,42-,43+,46-,47-,48+,49+,50+,51-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2R)-2-{[(7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinateGenerator
Chemical FormulaC51H81O15P
Average Molecular Weight965.168
Monoisotopic Molecular Weight964.531308906
IUPAC Name[(2R)-2-{[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-2-{[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CC
InChI Identifier
InChI=1S/C51H81O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31-37-44(54)63-39-43(40-64-67(61,62)66-51-49(59)47(57)46(56)48(58)50(51)60)65-45(55)38-32-26-30-36-42(53)35-29-24-21-19-20-23-28-34-41(52)33-27-6-4-2/h6,9-10,12-13,15-16,20-21,23-24,27-30,34-36,41-43,46-53,56-60H,3-5,7-8,11,14,17-19,22,25-26,31-33,37-40H2,1-2H3,(H,61,62)/b10-9-,13-12-,16-15-,23-20-,24-21-,27-6-,34-28+,35-29+,36-30-/t41-,42-,43+,46-,47-,48+,49+,50+,51-/m0/s1
InChI KeyAAZSBBSVNWUZGY-YYAPXAPTSA-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
logP6.11ALOGPS
logP7.88ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area249.97 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity269.5 m³·mol⁻¹ChemAxon
Polarizability107.57 ųChemAxon
Number of Rings1ChemAxon
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]+312.14732859911
AllCCS[M+H-H2O]+312.46432859911
AllCCS[M+Na]+311.71932859911
AllCCS[M+NH4]+311.81932859911
AllCCS[M-H]-311.66432859911
AllCCS[M+Na-2H]-318.88632859911
AllCCS[M+HCOO]-326.73532859911
DeepCCS[M+H]+301.67630932474
DeepCCS[M-H]-300.02330932474
DeepCCS[M-2H]-334.06530932474
DeepCCS[M+Na]+307.83330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)) 10V, Negative-QTOFsplash10-03di-0000000009-b11af6069d12bb8eee7b2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)) 20V, Negative-QTOFsplash10-03di-0000000009-b11af6069d12bb8eee7b2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:3(8Z,11Z,14Z)/22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)) 40V, Negative-QTOFsplash10-0ai4-0006907001-5938da63cc3deeeb1aaa2021-09-28Wishart 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