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Showing metabocard for PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) (HMDB0280457)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 14:34:33 UTC
Update Date2022-11-30 20:02:42 UTC
HMDB IDHMDB0280457
Secondary Accession NumbersNone
Metabolite Identification
Common NamePIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
DescriptionPIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) is an oxidized phosphatidylinositol phosphate (PIP). As other PIPs, oxidized phosphatidylinositol phosphates are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to a phosphorylated inositol (hexahydroxycyclohexane). Phosphatidylinositol phosphates are generated from phosphatidylinositols, which are 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. Phosphatidylinositol phosphates can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)), in particular, consists of one chain of 10Z,13Z,16Z,19Z-docosatetraenoyl at the C-1 position and one chain of Lipoxin A5 at the C-2 position. The most important phosphatidylinositol phosphate in both quantitative and biological terms is phosphatidylinositol 4-phosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. Phosphatidylinositol phosphates are usually present at low levels only in tissues, typically at about 1 to 3% of the concentration of phosphatidylinositol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0280457 (PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
  Mrv1652309132116342D          

 73 73  0  0  1  0            999 V2000
   -3.3659    0.3605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0760    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    0.6437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0764    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0566    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    0.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    0.4301    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    0.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962    1.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9245    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0669    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.7399   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 27  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 14  8  1  1  0  0  0
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 17 22  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
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 39 40  1  0  0  0  0
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 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
Download

3D MOL for HMDB0280457 (PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

HMDB0280457
     RDKit          3D
PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
154154  0  0  0  0  0  0  0  0999 V2000
   -3.1399    6.2540    3.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    6.2638    3.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    5.8122    4.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    4.7673    4.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.8832    3.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    3.9323    3.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    2.9360    3.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    1.5379    4.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.6474    3.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -0.0714    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.1889    2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -1.5995    2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -2.0019    3.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -1.1364    4.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -1.3629    4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857   -0.4132    5.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976   -0.4979    5.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328   -0.3684    4.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    0.8749    4.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680    1.3397    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102    2.6542    2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701    3.1994    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    3.2405    0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    3.6809    1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033    4.2181    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    3.2935   -1.0496 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6747   -4.9823   -3.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2787   -5.2408   -4.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215   -6.4221   -5.2934 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -4.4883   -7.5955   -5.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -3.5104   -3.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -3.4512   -4.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8036    4.0318   -3.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    3.8232   -3.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    4.5465   -4.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    3.3116   -5.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    2.4684   -4.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.2035   -4.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7167    0.1959   -5.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    1.1839   -4.7868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5340    1.2036   -6.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    0.0195   -4.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -0.0721   -4.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    0.9476   -4.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    0.8572   -4.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -0.2494   -4.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214   -0.3927   -3.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700   -1.5794   -3.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689   -1.7713   -3.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9095   -3.0073   -2.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1787   -3.2542   -2.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1003   -2.7431   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063   -2.3871   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -2.9971    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0280457 (PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
  Mrv1652309132116342D          

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M  END
> <DATABASE_ID>
HMDB0280457

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCC[C@@H](O)[C@H](O)\C=C/C=C\C=C\C=C\[C@@H](O)C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-36-44(55)66-38-41(39-67-72(64,65)70-51-48(59)46(57)47(58)50(49(51)60)69-71(61,62)63)68-45(56)37-31-35-43(54)42(53)34-29-25-23-22-24-28-33-40(52)32-27-6-4-2/h5-7,9-10,12-13,15-16,22-25,27-29,33-34,40-43,46-54,57-60H,3-4,8,11,14,17-21,26,30-32,35-39H2,1-2H3,(H,64,65)(H2,61,62,63)/b7-5-,10-9-,13-12-,16-15-,24-22+,25-23-,27-6-,33-28+,34-29-/t40-,41+,42+,43+,46?,47?,48?,49?,50+,51-/m0/s1

> <INCHI_KEY>
NRAHITFCSTUTQE-DVMURXFASA-N

> <FORMULA>
C51H82O19P2

> <MOLECULAR_WEIGHT>
1061.146

> <EXACT_MASS>
1060.492554416

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
113.56019664285029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
6.522355857666668

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523977719692

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803469745693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.311846593930574

> <JCHEM_POLAR_SURFACE_AREA>
316.73

> <JCHEM_REFRACTIVITY>
281.89259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0280457 (PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

HMDB0280457
     RDKit          3D
PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
154154  0  0  0  0  0  0  0  0999 V2000
   -3.1399    6.2540    3.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    6.2638    3.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    5.8122    4.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    4.7673    4.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.8832    3.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    3.9323    3.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    2.9360    3.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0700   -1.5794   -3.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689   -1.7713   -3.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9095   -3.0073   -2.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1003   -2.7431   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5771    2.2202   -3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    0.7271   -3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    0.5824   -5.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    2.1471   -4.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912    0.2990   -6.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -0.7827   -3.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -0.9699   -3.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    1.8372   -5.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    1.6649   -5.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6427   -1.0635   -3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    0.4030   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234   -2.3469   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0468   -1.0355   -3.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737   -3.8833   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4427   -4.2113   -2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041   -1.8585   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5993   -3.5875   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3091   -1.4878   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -2.5680    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795   -4.5580    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9638   -5.0278    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310   -3.4690    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7405   -4.7094    3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429   -3.0414    2.9950 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 40 46  1  0
 46 47  1  0
 26 48  1  0
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 49 50  2  0
 49 51  1  0
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 52 53  1  0
 53 54  1  0
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 54 56  1  0
 56 57  1  0
 56 58  1  0
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 59 60  1  0
 60 61  2  0
 61 62  1  0
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 63 64  1  0
 64 65  2  0
 65 66  1  0
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 66 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 46 33  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  2 76  1  0
  2 77  1  0
  3 78  1  0
  4 79  1  0
  5 80  1  0
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 20104  1  0
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 31113  1  0
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 38119  1  0
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 40121  1  1
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 69148  1  0
 70149  1  0
 71150  1  0
 71151  1  0
 72152  1  0
 72153  1  0
 72154  1  0
M  END
Download

PDB for HMDB0280457 (PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.283   0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.609   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.934   0.673   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0      -5.517  -0.652   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      -7.049  -0.652   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.957   1.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.632   0.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.016   0.633   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -1.411   1.202   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -2.086   0.031   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.411   2.597   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.136   1.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.704   1.884   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.440  -0.315   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.876   0.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.315  -0.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.572   1.884   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.225   1.488   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.869   2.282   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.029   2.342   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.010   0.241   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.850   1.562   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      10.106   0.803   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      10.106   2.334   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.341  -0.523   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.585   0.407   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.260   1.436   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.260   2.876   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -11.593   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.926   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.259   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -15.592   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.925   0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -18.258   1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.591   0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -20.924   1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -22.257   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -23.797   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.130   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -26.463   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -28.003   0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -29.336   1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -30.669   0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -32.209   0.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -33.543   1.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -34.876   0.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -36.416   0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -37.749   1.436   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -39.082   0.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.438  -1.436   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.438  -2.876   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.771  -0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.104  -1.436   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.437  -0.665   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.770  -1.436   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -13.770  -2.876   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -15.103  -0.665   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -15.103   0.775   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -16.436  -1.436   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -17.976  -1.436   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -19.309  -0.665   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -20.849  -0.665   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -22.182  -1.436   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -23.515  -0.665   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -24.848  -1.436   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -26.181  -0.665   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -27.514  -1.436   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -27.514  -2.876   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -28.848  -0.665   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -30.181  -1.436   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -31.721  -1.436   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -33.054  -0.665   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -34.387  -1.436   0.000  0.00  0.00           C+0
CONECT    1    2    5    4    6                                             
CONECT    2    1    3                                                       
CONECT    3    2   27                                                       
CONECT    4    1                                                            
CONECT    5    1   50                                                       
CONECT    6    1    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9   14                                                       
CONECT    9    7    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13   17   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15    8                                                  
CONECT   15   14   19   16                                                  
CONECT   16   17   15   21                                                  
CONECT   17   12   16   22                                                  
CONECT   18   13                                                            
CONECT   19   15                                                            
CONECT   20   12                                                            
CONECT   21   16   23                                                       
CONECT   22   17                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27    3   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   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   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50    5   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  146    0
END
Download

3D PDB for HMDB0280457 (PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

COMPND    HMDB0280457
HETATM    1  C1  UNL     1      -3.140   6.254   3.005  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.598   6.264   3.028  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.176   5.812   4.365  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.436   4.767   4.626  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.080   3.883   3.545  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.569   3.932   3.607  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.356   2.936   3.816  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.913   1.538   4.034  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.507   0.647   3.009  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.812  -0.071   2.201  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.336  -0.189   2.090  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.036  -1.600   2.371  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.830  -2.002   3.324  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.503  -1.136   4.283  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.031  -1.363   4.270  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.586  -0.413   5.274  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.998  -0.498   5.615  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.133  -0.368   4.738  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.417   0.875   4.024  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.468   1.340   2.949  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.010   2.654   2.379  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.270   3.199   1.252  1.00  0.00           C  
HETATM   23  O1  UNL     1      -5.888   3.241   0.110  1.00  0.00           O  
HETATM   24  O2  UNL     1      -3.999   3.681   1.234  1.00  0.00           O  
HETATM   25  C23 UNL     1      -3.303   4.218   0.134  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.216   3.293  -1.050  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.839   1.920  -0.559  1.00  0.00           C  
HETATM   28  O3  UNL     1      -2.994   0.938  -1.542  1.00  0.00           O  
HETATM   29  P1  UNL     1      -2.581  -0.581  -0.984  1.00  0.00           P  
HETATM   30  O4  UNL     1      -1.177  -0.918  -1.428  1.00  0.00           O  
HETATM   31  O5  UNL     1      -2.574  -0.503   0.712  1.00  0.00           O  
HETATM   32  O6  UNL     1      -3.602  -1.815  -1.523  1.00  0.00           O  
HETATM   33  C26 UNL     1      -2.914  -2.961  -1.893  1.00  0.00           C  
HETATM   34  C27 UNL     1      -3.000  -4.033  -0.818  1.00  0.00           C  
HETATM   35  O7  UNL     1      -2.706  -3.455   0.415  1.00  0.00           O  
HETATM   36  C28 UNL     1      -4.303  -4.752  -0.779  1.00  0.00           C  
HETATM   37  O8  UNL     1      -4.112  -5.893   0.027  1.00  0.00           O  
HETATM   38  C29 UNL     1      -4.728  -5.228  -2.136  1.00  0.00           C  
HETATM   39  O9  UNL     1      -5.059  -6.568  -2.153  1.00  0.00           O  
HETATM   40  C30 UNL     1      -3.675  -4.982  -3.188  1.00  0.00           C  
HETATM   41  O10 UNL     1      -4.279  -5.241  -4.435  1.00  0.00           O  
HETATM   42  P2  UNL     1      -3.421  -6.422  -5.293  1.00  0.00           P  
HETATM   43  O11 UNL     1      -2.300  -7.029  -4.483  1.00  0.00           O  
HETATM   44  O12 UNL     1      -2.756  -5.651  -6.668  1.00  0.00           O  
HETATM   45  O13 UNL     1      -4.488  -7.596  -5.882  1.00  0.00           O  
HETATM   46  C31 UNL     1      -3.256  -3.510  -3.225  1.00  0.00           C  
HETATM   47  O14 UNL     1      -2.179  -3.451  -4.128  1.00  0.00           O  
HETATM   48  O15 UNL     1      -2.448   3.779  -2.108  1.00  0.00           O  
HETATM   49  C32 UNL     1      -2.804   4.032  -3.396  1.00  0.00           C  
HETATM   50  O16 UNL     1      -3.985   3.823  -3.738  1.00  0.00           O  
HETATM   51  C33 UNL     1      -1.840   4.546  -4.424  1.00  0.00           C  
HETATM   52  C34 UNL     1      -1.277   3.312  -5.201  1.00  0.00           C  
HETATM   53  C35 UNL     1      -0.691   2.468  -4.128  1.00  0.00           C  
HETATM   54  C36 UNL     1      -0.046   1.204  -4.423  1.00  0.00           C  
HETATM   55  O17 UNL     1      -0.717   0.196  -5.046  1.00  0.00           O  
HETATM   56  C37 UNL     1       1.418   1.184  -4.787  1.00  0.00           C  
HETATM   57  O18 UNL     1       1.534   1.204  -6.150  1.00  0.00           O  
HETATM   58  C38 UNL     1       2.094   0.020  -4.206  1.00  0.00           C  
HETATM   59  C39 UNL     1       3.385  -0.072  -4.159  1.00  0.00           C  
HETATM   60  C40 UNL     1       4.238   0.948  -4.675  1.00  0.00           C  
HETATM   61  C41 UNL     1       5.540   0.857  -4.603  1.00  0.00           C  
HETATM   62  C42 UNL     1       6.194  -0.249  -4.003  1.00  0.00           C  
HETATM   63  C43 UNL     1       7.521  -0.393  -3.916  1.00  0.00           C  
HETATM   64  C44 UNL     1       8.070  -1.579  -3.271  1.00  0.00           C  
HETATM   65  C45 UNL     1       9.369  -1.771  -3.149  1.00  0.00           C  
HETATM   66  C46 UNL     1       9.909  -3.007  -2.476  1.00  0.00           C  
HETATM   67  O19 UNL     1      11.179  -3.254  -2.993  1.00  0.00           O  
HETATM   68  C47 UNL     1      10.100  -2.743  -0.990  1.00  0.00           C  
HETATM   69  C48 UNL     1       8.806  -2.387  -0.393  1.00  0.00           C  
HETATM   70  C49 UNL     1       8.180  -2.997   0.576  1.00  0.00           C  
HETATM   71  C50 UNL     1       8.717  -4.195   1.243  1.00  0.00           C  
HETATM   72  C51 UNL     1       8.890  -3.823   2.719  1.00  0.00           C  
HETATM   73  H1  UNL     1      -3.499   5.283   3.417  1.00  0.00           H  
HETATM   74  H2  UNL     1      -3.452   7.097   3.678  1.00  0.00           H  
HETATM   75  H3  UNL     1      -3.446   6.445   1.963  1.00  0.00           H  
HETATM   76  H4  UNL     1      -1.259   5.686   2.191  1.00  0.00           H  
HETATM   77  H5  UNL     1      -1.340   7.373   2.893  1.00  0.00           H  
HETATM   78  H6  UNL     1      -1.519   6.414   5.248  1.00  0.00           H  
HETATM   79  H7  UNL     1      -0.206   4.561   5.680  1.00  0.00           H  
HETATM   80  H8  UNL     1      -0.278   2.855   3.746  1.00  0.00           H  
HETATM   81  H9  UNL     1      -0.265   4.260   2.576  1.00  0.00           H  
HETATM   82  H10 UNL     1       1.982   4.960   3.450  1.00  0.00           H  
HETATM   83  H11 UNL     1       3.452   3.169   3.830  1.00  0.00           H  
HETATM   84  H12 UNL     1       2.360   1.219   5.032  1.00  0.00           H  
HETATM   85  H13 UNL     1       0.846   1.458   4.038  1.00  0.00           H  
HETATM   86  H14 UNL     1       3.633   0.640   2.983  1.00  0.00           H  
HETATM   87  H15 UNL     1       2.406  -0.696   1.483  1.00  0.00           H  
HETATM   88  H16 UNL     1       0.093   0.049   1.002  1.00  0.00           H  
HETATM   89  H17 UNL     1      -0.167   0.545   2.700  1.00  0.00           H  
HETATM   90  H18 UNL     1       0.401  -2.371   1.709  1.00  0.00           H  
HETATM   91  H19 UNL     1      -1.019  -3.109   3.422  1.00  0.00           H  
HETATM   92  H20 UNL     1      -1.301  -0.084   4.108  1.00  0.00           H  
HETATM   93  H21 UNL     1      -1.106  -1.398   5.295  1.00  0.00           H  
HETATM   94  H22 UNL     1      -3.144  -2.436   4.577  1.00  0.00           H  
HETATM   95  H23 UNL     1      -3.352  -1.239   3.241  1.00  0.00           H  
HETATM   96  H24 UNL     1      -3.195   0.613   5.059  1.00  0.00           H  
HETATM   97  H25 UNL     1      -3.009  -0.664   6.242  1.00  0.00           H  
HETATM   98  H26 UNL     1      -5.147   0.303   6.452  1.00  0.00           H  
HETATM   99  H27 UNL     1      -5.181  -1.434   6.295  1.00  0.00           H  
HETATM  100  H28 UNL     1      -6.162  -1.191   3.930  1.00  0.00           H  
HETATM  101  H29 UNL     1      -7.070  -0.571   5.383  1.00  0.00           H  
HETATM  102  H30 UNL     1      -6.557   1.738   4.780  1.00  0.00           H  
HETATM  103  H31 UNL     1      -7.463   0.860   3.542  1.00  0.00           H  
HETATM  104  H32 UNL     1      -4.493   1.545   3.378  1.00  0.00           H  
HETATM  105  H33 UNL     1      -5.440   0.569   2.157  1.00  0.00           H  
HETATM  106  H34 UNL     1      -6.057   3.380   3.230  1.00  0.00           H  
HETATM  107  H35 UNL     1      -7.067   2.431   2.114  1.00  0.00           H  
HETATM  108  H36 UNL     1      -3.788   5.197  -0.159  1.00  0.00           H  
HETATM  109  H37 UNL     1      -2.262   4.463   0.431  1.00  0.00           H  
HETATM  110  H38 UNL     1      -4.261   3.165  -1.507  1.00  0.00           H  
HETATM  111  H39 UNL     1      -3.372   1.695   0.376  1.00  0.00           H  
HETATM  112  H40 UNL     1      -1.755   1.943  -0.293  1.00  0.00           H  
HETATM  113  H41 UNL     1      -3.465  -0.243   1.063  1.00  0.00           H  
HETATM  114  H42 UNL     1      -1.821  -2.670  -1.890  1.00  0.00           H  
HETATM  115  H43 UNL     1      -2.192  -4.757  -1.024  1.00  0.00           H  
HETATM  116  H44 UNL     1      -2.834  -4.115   1.160  1.00  0.00           H  
HETATM  117  H45 UNL     1      -5.116  -4.154  -0.302  1.00  0.00           H  
HETATM  118  H46 UNL     1      -4.792  -5.982   0.722  1.00  0.00           H  
HETATM  119  H47 UNL     1      -5.640  -4.666  -2.476  1.00  0.00           H  
HETATM  120  H48 UNL     1      -5.968  -6.756  -2.469  1.00  0.00           H  
HETATM  121  H49 UNL     1      -2.780  -5.631  -3.042  1.00  0.00           H  
HETATM  122  H50 UNL     1      -2.057  -4.998  -6.402  1.00  0.00           H  
HETATM  123  H51 UNL     1      -4.955  -8.090  -5.162  1.00  0.00           H  
HETATM  124  H52 UNL     1      -4.141  -2.972  -3.655  1.00  0.00           H  
HETATM  125  H53 UNL     1      -1.348  -3.431  -3.599  1.00  0.00           H  
HETATM  126  H54 UNL     1      -2.325   5.182  -5.173  1.00  0.00           H  
HETATM  127  H55 UNL     1      -1.005   5.104  -3.971  1.00  0.00           H  
HETATM  128  H56 UNL     1      -2.104   2.813  -5.701  1.00  0.00           H  
HETATM  129  H57 UNL     1      -0.533   3.757  -5.889  1.00  0.00           H  
HETATM  130  H58 UNL     1      -0.019   3.056  -3.442  1.00  0.00           H  
HETATM  131  H59 UNL     1      -1.577   2.220  -3.443  1.00  0.00           H  
HETATM  132  H60 UNL     1       0.036   0.727  -3.309  1.00  0.00           H  
HETATM  133  H61 UNL     1      -1.210   0.582  -5.837  1.00  0.00           H  
HETATM  134  H62 UNL     1       1.889   2.147  -4.376  1.00  0.00           H  
HETATM  135  H63 UNL     1       1.791   0.299  -6.487  1.00  0.00           H  
HETATM  136  H64 UNL     1       1.460  -0.783  -3.805  1.00  0.00           H  
HETATM  137  H65 UNL     1       3.836  -0.970  -3.706  1.00  0.00           H  
HETATM  138  H66 UNL     1       3.761   1.837  -5.150  1.00  0.00           H  
HETATM  139  H67 UNL     1       6.173   1.665  -5.021  1.00  0.00           H  
HETATM  140  H68 UNL     1       5.643  -1.063  -3.564  1.00  0.00           H  
HETATM  141  H69 UNL     1       8.112   0.403  -4.341  1.00  0.00           H  
HETATM  142  H70 UNL     1       7.423  -2.347  -2.872  1.00  0.00           H  
HETATM  143  H71 UNL     1      10.047  -1.035  -3.538  1.00  0.00           H  
HETATM  144  H72 UNL     1       9.274  -3.883  -2.647  1.00  0.00           H  
HETATM  145  H73 UNL     1      11.443  -4.211  -2.864  1.00  0.00           H  
HETATM  146  H74 UNL     1      10.804  -1.858  -0.900  1.00  0.00           H  
HETATM  147  H75 UNL     1      10.599  -3.588  -0.504  1.00  0.00           H  
HETATM  148  H76 UNL     1       8.309  -1.488  -0.828  1.00  0.00           H  
HETATM  149  H77 UNL     1       7.214  -2.568   0.879  1.00  0.00           H  
HETATM  150  H78 UNL     1       9.680  -4.558   0.906  1.00  0.00           H  
HETATM  151  H79 UNL     1       7.964  -5.028   1.223  1.00  0.00           H  
HETATM  152  H80 UNL     1       9.931  -3.469   2.872  1.00  0.00           H  
HETATM  153  H81 UNL     1       8.740  -4.709   3.330  1.00  0.00           H  
HETATM  154  H82 UNL     1       8.143  -3.041   2.995  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   76   77
CONECT    3    4    4   78
CONECT    4    5   79
CONECT    5    6   80   81
CONECT    6    7    7   82
CONECT    7    8   83
CONECT    8    9   84   85
CONECT    9   10   10   86
CONECT   10   11   87
CONECT   11   12   88   89
CONECT   12   13   13   90
CONECT   13   14   91
CONECT   14   15   92   93
CONECT   15   16   94   95
CONECT   16   17   96   97
CONECT   17   18   98   99
CONECT   18   19  100  101
CONECT   19   20  102  103
CONECT   20   21  104  105
CONECT   21   22  106  107
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  108  109
CONECT   26   27   48  110
CONECT   27   28  111  112
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  113
CONECT   32   33
CONECT   33   34   46  114
CONECT   34   35   36  115
CONECT   35  116
CONECT   36   37   38  117
CONECT   37  118
CONECT   38   39   40  119
CONECT   39  120
CONECT   40   41   46  121
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  122
CONECT   45  123
CONECT   46   47  124
CONECT   47  125
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  126  127
CONECT   52   53  128  129
CONECT   53   54  130  131
CONECT   54   55   56  132
CONECT   55  133
CONECT   56   57   58  134
CONECT   57  135
CONECT   58   59   59  136
CONECT   59   60  137
CONECT   60   61   61  138
CONECT   61   62  139
CONECT   62   63   63  140
CONECT   63   64  141
CONECT   64   65   65  142
CONECT   65   66  143
CONECT   66   67   68  144
CONECT   67  145
CONECT   68   69  146  147
CONECT   69   70   70  148
CONECT   70   71  149
CONECT   71   72  150  151
CONECT   72  152  153  154
END
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SMILES for HMDB0280457 (PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

[H][C@@](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCC[C@@H](O)[C@H](O)\C=C/C=C\C=C\C=C\[C@@H](O)C\C=C/CC
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INCHI for HMDB0280457 (PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

InChI=1S/C51H82O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-36-44(55)66-38-41(39-67-72(64,65)70-51-48(59)46(57)47(58)50(49(51)60)69-71(61,62)63)68-45(56)37-31-35-43(54)42(53)34-29-25-23-22-24-28-33-40(52)32-27-6-4-2/h5-7,9-10,12-13,15-16,22-25,27-29,33-34,40-43,46-54,57-60H,3-4,8,11,14,17-21,26,30-32,35-39H2,1-2H3,(H,64,65)(H2,61,62,63)/b7-5-,10-9-,13-12-,16-15-,24-22+,25-23-,27-6-,33-28+,34-29-/t40-,41+,42+,43+,46?,47?,48?,49?,50+,51-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[(1R,3S)-3-({[(2R)-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonateGenerator
Chemical FormulaC51H82O19P2
Average Molecular Weight1061.146
Monoisotopic Molecular Weight1060.492554416
IUPAC Name{[(1R,3S)-3-({[(2R)-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,3S)-3-{[(2R)-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCC[C@@H](O)[C@H](O)\C=C/C=C\C=C\C=C\[C@@H](O)C\C=C/CC
InChI Identifier
InChI=1S/C51H82O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-36-44(55)66-38-41(39-67-72(64,65)70-51-48(59)46(57)47(58)50(49(51)60)69-71(61,62)63)68-45(56)37-31-35-43(54)42(53)34-29-25-23-22-24-28-33-40(52)32-27-6-4-2/h5-7,9-10,12-13,15-16,22-25,27-29,33-34,40-43,46-54,57-60H,3-4,8,11,14,17-21,26,30-32,35-39H2,1-2H3,(H,64,65)(H2,61,62,63)/b7-5-,10-9-,13-12-,16-15-,24-22+,25-23-,27-6-,33-28+,34-29-/t40-,41+,42+,43+,46?,47?,48?,49?,50+,51-/m0/s1
InChI KeyNRAHITFCSTUTQE-DVMURXFASA-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
logP5.31ALOGPS
logP6.52ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area316.73 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity281.89 m³·mol⁻¹ChemAxon
Polarizability113.56 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]+323.01332859911
AllCCS[M+H-H2O]+323.46232859911
AllCCS[M+Na]+322.42832859911
AllCCS[M+NH4]+322.56432859911
AllCCS[M-H]-325.0532859911
AllCCS[M+Na-2H]-331.87932859911
AllCCS[M+HCOO]-339.26332859911
DeepCCS[M+H]+299.00730932474
DeepCCS[M-H]-297.28330932474
DeepCCS[M-2H]-331.31530932474
DeepCCS[M+Na]+305.17430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 10V, Positive-QTOFsplash10-004r-9000000018-79ed6bee6199b57ca8d12021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 20V, Positive-QTOFsplash10-062i-5100000009-cc4b4d0b26ae33f5dd712021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 40V, Positive-QTOFsplash10-01u0-1948000702-512d89023060e199b0e42021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 10V, Negative-QTOFsplash10-0a4r-9026000210-a3d90618d5b6b9376d3b2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 20V, Negative-QTOFsplash10-001i-5109000600-e4a270e20b62b5d610e72021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 40V, Negative-QTOFsplash10-057j-8109100100-10984863bacb8bfc49032021-10-19Wishart 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