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Showing metabocard for PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R)) (HMDB0279451)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 12:16:59 UTC
Update Date2022-11-30 20:02:14 UTC
HMDB IDHMDB0279451
Secondary Accession NumbersNone
Metabolite Identification
Common NamePIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R))
DescriptionPIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R)) 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(20:0/20:3(5Z,8Z,14Z)-O(11S,12R)), in particular, consists of one chain of eicosanoyl at the C-1 position and one chain of 11,12-epoxyeicosatrienoyl 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 HMDB0279451 (PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R)))

PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R))
  Mrv1652309132114172D          

 69 70  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
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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
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 68 69  1  0  0  0  0
M  END
Download

3D MOL for HMDB0279451 (PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R)))

HMDB0279451
     RDKit          3D
PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R))
156157  0  0  0  0  0  0  0  0999 V2000
   -4.9603   -2.4349    7.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3320   -1.9778    7.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1344   -1.5107    6.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021   -2.4084    5.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5300   -3.0351    4.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451   -2.0895    3.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.9941    3.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -2.9053    4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -3.6148    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -4.5400    3.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -3.3468    3.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -2.3216    4.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -2.1152    4.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -0.9168    4.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    0.3621    3.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    1.0663    2.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    1.4134    1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    1.1352    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    0.3788    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.8051    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -1.6816   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -2.9071   -0.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2984   -2.2916   -2.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6862   -2.6192   -2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827   -1.5993   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3494   -3.0057   -8.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1915   -4.7048   -6.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3944   -6.2075   -6.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794   -4.7537   -4.3541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6658   -5.1326   -4.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -5.8876   -2.5988 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8008   -6.5048   -2.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -4.6902   -1.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -7.0527   -2.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -3.2753   -4.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -2.8098   -4.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818   -1.7975    6.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638   -3.4909    7.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0279451 (PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R)))

PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R))
  Mrv1652309132114172D          

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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48  5  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
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 61 62  1  0  0  0  0
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 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0279451

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H88O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-23-27-31-35-42(50)61-37-39(38-62-68(59,60)66-49-46(54)44(52)45(53)48(47(49)55)65-67(56,57)58)63-43(51)36-32-28-24-21-22-26-30-34-41-40(64-41)33-29-25-10-8-6-4-2/h21,24-26,29-30,39-41,44-49,52-55H,3-20,22-23,27-28,31-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b24-21-,29-25-,30-26-/t39-,40?,41?,44?,45?,46?,47?,48-,49+/m1/s1

> <INCHI_KEY>
RYAQGBYPBOGRCG-RNALTAPVSA-N

> <FORMULA>
C49H88O17P2

> <MOLECULAR_WEIGHT>
1011.174

> <EXACT_MASS>
1010.54967537

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
113.30816304772046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-(icosanoyloxy)-2-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
10.041355647

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.916652724373062

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756822850597385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
268.56999999999994

> <JCHEM_REFRACTIVITY>
261.1194

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-(icosanoyloxy)-2-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0279451 (PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R)))

HMDB0279451
     RDKit          3D
PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R))
156157  0  0  0  0  0  0  0  0999 V2000
   -4.9603   -2.4349    7.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3320   -1.9778    7.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1344   -1.5107    6.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021   -2.4084    5.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5300   -3.0351    4.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451   -2.0895    3.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.9941    3.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -2.9053    4.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -3.6148    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -4.5400    3.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2390   -0.9168    4.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    0.3621    3.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9805    6.6155   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    7.0180    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    7.9276    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807    8.2722    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    7.0733    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189    7.4307    3.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075    6.2416    4.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173    5.5500    3.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5206    4.3503    4.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   -1.7338   -4.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3494   -3.0057   -8.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1915   -4.7048   -6.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5765   -4.7956   -6.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354   -5.4981   -5.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -6.2075   -6.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794   -4.7537   -4.3541 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4855   -5.8876   -2.5988 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8008   -6.5048   -2.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -4.6902   -1.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6011   -1.7212   -5.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395   -2.6487   -6.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395   -2.2192   -8.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -5.2137   -7.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8560   -5.7398   -6.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309   -6.3123   -5.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758   -6.9682   -5.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5490   -5.0676   -3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -5.0403   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -7.2308   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488   -2.8511   -3.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8783   -3.5801   -3.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
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 11  9  1  0
 67 54  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  2 72  1  0
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  3 75  1  0
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 24100  1  1
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 68156  1  0
M  END
Download

PDB for HMDB0279451 (PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R)))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R))              
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     -23.590   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -24.923   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -26.256   1.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -27.589   0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -28.923   1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -30.256   0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -31.589   1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -32.922   0.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -34.255   1.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -35.588   0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.438  -1.436   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.438  -2.876   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.771  -0.665   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.104  -1.436   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -12.437  -0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.770  -1.436   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -15.310  -1.436   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.643  -0.665   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -17.976  -1.436   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -19.516  -1.436   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -20.849  -0.665   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -22.182  -1.436   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -22.182  -2.876   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -23.515  -0.665   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -24.848  -1.436   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -26.181  -0.665   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -27.721  -0.665   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -29.055  -1.436   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -30.388  -0.665   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -31.721  -1.436   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -33.054  -0.665   0.000  0.00  0.00           C+0
HETATM   69  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   48                                                       
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                                                            
CONECT   48    5   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59   61                                                       
CONECT   61   59   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                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  140    0
END
Download

3D PDB for HMDB0279451 (PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R)))

COMPND    HMDB0279451
HETATM    1  C1  UNL     1      -4.960  -2.435   7.280  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.332  -1.978   7.632  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.134  -1.511   6.491  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.502  -2.408   5.424  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.530  -3.035   4.496  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.745  -2.090   3.689  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.461  -1.994   3.544  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.515  -2.905   4.213  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.633  -3.615   3.190  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.686  -4.540   3.772  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.150  -3.347   3.259  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.721  -2.322   4.307  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.741  -2.115   4.281  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.239  -0.917   4.114  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.562   0.362   3.928  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.004   1.066   2.742  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.254   1.413   1.750  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.177   1.135   1.666  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.341   0.379   0.316  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.427  -0.805   0.425  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.395  -1.682  -0.756  1.00  0.00           C  
HETATM   22  O2  UNL     1      -0.610  -2.907  -0.625  1.00  0.00           O  
HETATM   23  O3  UNL     1      -0.137  -1.246  -2.056  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.097  -2.087  -3.192  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.254  -1.914  -3.844  1.00  0.00           C  
HETATM   26  O4  UNL     1       2.298  -2.292  -2.999  1.00  0.00           O  
HETATM   27  C23 UNL     1       3.674  -2.186  -3.325  1.00  0.00           C  
HETATM   28  O5  UNL     1       3.967  -1.718  -4.447  1.00  0.00           O  
HETATM   29  C24 UNL     1       4.686  -2.619  -2.359  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.483  -1.599  -1.642  1.00  0.00           C  
HETATM   31  C26 UNL     1       4.757  -0.574  -0.857  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.985   0.450  -1.649  1.00  0.00           C  
HETATM   33  C28 UNL     1       3.188   1.346  -0.755  1.00  0.00           C  
HETATM   34  C29 UNL     1       2.465   2.432  -1.502  1.00  0.00           C  
HETATM   35  C30 UNL     1       3.485   3.384  -2.122  1.00  0.00           C  
HETATM   36  C31 UNL     1       2.853   4.533  -2.841  1.00  0.00           C  
HETATM   37  C32 UNL     1       3.997   5.445  -3.318  1.00  0.00           C  
HETATM   38  C33 UNL     1       4.809   5.893  -2.109  1.00  0.00           C  
HETATM   39  C34 UNL     1       3.980   6.615  -1.112  1.00  0.00           C  
HETATM   40  C35 UNL     1       4.649   7.018   0.156  1.00  0.00           C  
HETATM   41  C36 UNL     1       5.829   7.928   0.038  1.00  0.00           C  
HETATM   42  C37 UNL     1       6.381   8.272   1.382  1.00  0.00           C  
HETATM   43  C38 UNL     1       6.855   7.073   2.121  1.00  0.00           C  
HETATM   44  C39 UNL     1       7.419   7.431   3.491  1.00  0.00           C  
HETATM   45  C40 UNL     1       7.908   6.242   4.262  1.00  0.00           C  
HETATM   46  C41 UNL     1       9.017   5.550   3.547  1.00  0.00           C  
HETATM   47  C42 UNL     1       9.521   4.350   4.329  1.00  0.00           C  
HETATM   48  C43 UNL     1      -1.158  -1.734  -4.201  1.00  0.00           C  
HETATM   49  O6  UNL     1      -1.035  -2.627  -5.275  1.00  0.00           O  
HETATM   50  P1  UNL     1      -2.227  -2.325  -6.442  1.00  0.00           P  
HETATM   51  O7  UNL     1      -1.712  -2.483  -7.834  1.00  0.00           O  
HETATM   52  O8  UNL     1      -2.894  -0.791  -6.275  1.00  0.00           O  
HETATM   53  O9  UNL     1      -3.479  -3.455  -6.138  1.00  0.00           O  
HETATM   54  C44 UNL     1      -4.660  -2.833  -5.817  1.00  0.00           C  
HETATM   55  C45 UNL     1      -5.740  -3.288  -6.745  1.00  0.00           C  
HETATM   56  O10 UNL     1      -5.349  -3.006  -8.039  1.00  0.00           O  
HETATM   57  C46 UNL     1      -6.192  -4.705  -6.560  1.00  0.00           C  
HETATM   58  O11 UNL     1      -7.577  -4.796  -6.320  1.00  0.00           O  
HETATM   59  C47 UNL     1      -5.435  -5.498  -5.569  1.00  0.00           C  
HETATM   60  O12 UNL     1      -4.394  -6.208  -6.191  1.00  0.00           O  
HETATM   61  C48 UNL     1      -4.979  -4.754  -4.354  1.00  0.00           C  
HETATM   62  O13 UNL     1      -3.666  -5.133  -4.102  1.00  0.00           O  
HETATM   63  P2  UNL     1      -3.486  -5.888  -2.599  1.00  0.00           P  
HETATM   64  O14 UNL     1      -4.801  -6.505  -2.162  1.00  0.00           O  
HETATM   65  O15 UNL     1      -3.010  -4.690  -1.501  1.00  0.00           O  
HETATM   66  O16 UNL     1      -2.277  -7.053  -2.667  1.00  0.00           O  
HETATM   67  C49 UNL     1      -5.063  -3.275  -4.417  1.00  0.00           C  
HETATM   68  O17 UNL     1      -6.348  -2.810  -4.109  1.00  0.00           O  
HETATM   69  H1  UNL     1      -4.482  -1.798   6.518  1.00  0.00           H  
HETATM   70  H2  UNL     1      -4.864  -3.491   7.021  1.00  0.00           H  
HETATM   71  H3  UNL     1      -4.268  -2.277   8.187  1.00  0.00           H  
HETATM   72  H4  UNL     1      -6.214  -1.162   8.425  1.00  0.00           H  
HETATM   73  H5  UNL     1      -6.833  -2.807   8.209  1.00  0.00           H  
HETATM   74  H6  UNL     1      -8.109  -1.088   6.953  1.00  0.00           H  
HETATM   75  H7  UNL     1      -6.702  -0.517   6.086  1.00  0.00           H  
HETATM   76  H8  UNL     1      -8.080  -3.286   5.925  1.00  0.00           H  
HETATM   77  H9  UNL     1      -8.357  -1.922   4.806  1.00  0.00           H  
HETATM   78  H10 UNL     1      -5.960  -3.813   5.015  1.00  0.00           H  
HETATM   79  H11 UNL     1      -7.155  -3.657   3.746  1.00  0.00           H  
HETATM   80  H12 UNL     1      -6.359  -1.353   3.124  1.00  0.00           H  
HETATM   81  H13 UNL     1      -4.070  -1.191   2.885  1.00  0.00           H  
HETATM   82  H14 UNL     1      -4.010  -3.647   4.860  1.00  0.00           H  
HETATM   83  H15 UNL     1      -2.861  -2.309   4.861  1.00  0.00           H  
HETATM   84  H16 UNL     1      -3.087  -3.953   2.241  1.00  0.00           H  
HETATM   85  H17 UNL     1      -0.539  -3.458   2.355  1.00  0.00           H  
HETATM   86  H18 UNL     1      -1.002  -2.723   5.314  1.00  0.00           H  
HETATM   87  H19 UNL     1      -1.267  -1.407   4.051  1.00  0.00           H  
HETATM   88  H20 UNL     1       1.413  -2.988   4.406  1.00  0.00           H  
HETATM   89  H21 UNL     1       2.350  -0.873   4.112  1.00  0.00           H  
HETATM   90  H22 UNL     1      -0.529   0.377   4.102  1.00  0.00           H  
HETATM   91  H23 UNL     1       0.935   1.006   4.816  1.00  0.00           H  
HETATM   92  H24 UNL     1       2.115   1.312   2.729  1.00  0.00           H  
HETATM   93  H25 UNL     1       0.709   1.958   0.902  1.00  0.00           H  
HETATM   94  H26 UNL     1      -1.603   0.459   2.401  1.00  0.00           H  
HETATM   95  H27 UNL     1      -1.733   2.097   1.569  1.00  0.00           H  
HETATM   96  H28 UNL     1      -2.416   0.112   0.282  1.00  0.00           H  
HETATM   97  H29 UNL     1      -1.090   1.084  -0.497  1.00  0.00           H  
HETATM   98  H30 UNL     1       0.579  -0.420   0.703  1.00  0.00           H  
HETATM   99  H31 UNL     1      -0.809  -1.397   1.282  1.00  0.00           H  
HETATM  100  H32 UNL     1      -0.242  -3.146  -2.951  1.00  0.00           H  
HETATM  101  H33 UNL     1       1.340  -2.479  -4.796  1.00  0.00           H  
HETATM  102  H34 UNL     1       1.442  -0.842  -4.119  1.00  0.00           H  
HETATM  103  H35 UNL     1       5.441  -3.269  -2.915  1.00  0.00           H  
HETATM  104  H36 UNL     1       4.221  -3.297  -1.584  1.00  0.00           H  
HETATM  105  H37 UNL     1       6.141  -2.167  -0.914  1.00  0.00           H  
HETATM  106  H38 UNL     1       6.245  -1.133  -2.341  1.00  0.00           H  
HETATM  107  H39 UNL     1       4.058  -1.025  -0.121  1.00  0.00           H  
HETATM  108  H40 UNL     1       5.469   0.030  -0.217  1.00  0.00           H  
HETATM  109  H41 UNL     1       4.711   1.101  -2.216  1.00  0.00           H  
HETATM  110  H42 UNL     1       3.353  -0.008  -2.384  1.00  0.00           H  
HETATM  111  H43 UNL     1       3.863   1.878  -0.027  1.00  0.00           H  
HETATM  112  H44 UNL     1       2.506   0.731  -0.136  1.00  0.00           H  
HETATM  113  H45 UNL     1       1.947   1.963  -2.384  1.00  0.00           H  
HETATM  114  H46 UNL     1       1.692   2.958  -0.955  1.00  0.00           H  
HETATM  115  H47 UNL     1       4.100   2.845  -2.875  1.00  0.00           H  
HETATM  116  H48 UNL     1       4.119   3.702  -1.257  1.00  0.00           H  
HETATM  117  H49 UNL     1       2.101   5.083  -2.285  1.00  0.00           H  
HETATM  118  H50 UNL     1       2.447   4.102  -3.802  1.00  0.00           H  
HETATM  119  H51 UNL     1       3.563   6.308  -3.830  1.00  0.00           H  
HETATM  120  H52 UNL     1       4.590   4.845  -4.028  1.00  0.00           H  
HETATM  121  H53 UNL     1       5.545   6.643  -2.559  1.00  0.00           H  
HETATM  122  H54 UNL     1       5.416   5.113  -1.658  1.00  0.00           H  
HETATM  123  H55 UNL     1       3.602   7.572  -1.583  1.00  0.00           H  
HETATM  124  H56 UNL     1       3.033   6.064  -0.838  1.00  0.00           H  
HETATM  125  H57 UNL     1       4.902   6.129   0.787  1.00  0.00           H  
HETATM  126  H58 UNL     1       3.880   7.585   0.750  1.00  0.00           H  
HETATM  127  H59 UNL     1       5.496   8.880  -0.471  1.00  0.00           H  
HETATM  128  H60 UNL     1       6.591   7.434  -0.616  1.00  0.00           H  
HETATM  129  H61 UNL     1       7.246   8.981   1.319  1.00  0.00           H  
HETATM  130  H62 UNL     1       5.623   8.830   1.995  1.00  0.00           H  
HETATM  131  H63 UNL     1       7.632   6.554   1.560  1.00  0.00           H  
HETATM  132  H64 UNL     1       6.018   6.385   2.328  1.00  0.00           H  
HETATM  133  H65 UNL     1       8.265   8.114   3.362  1.00  0.00           H  
HETATM  134  H66 UNL     1       6.632   7.952   4.083  1.00  0.00           H  
HETATM  135  H67 UNL     1       8.258   6.605   5.246  1.00  0.00           H  
HETATM  136  H68 UNL     1       7.094   5.486   4.422  1.00  0.00           H  
HETATM  137  H69 UNL     1       8.715   5.192   2.567  1.00  0.00           H  
HETATM  138  H70 UNL     1       9.894   6.246   3.461  1.00  0.00           H  
HETATM  139  H71 UNL     1       8.796   3.506   4.339  1.00  0.00           H  
HETATM  140  H72 UNL     1       9.710   4.608   5.388  1.00  0.00           H  
HETATM  141  H73 UNL     1      10.444   3.967   3.844  1.00  0.00           H  
HETATM  142  H74 UNL     1      -2.174  -1.737  -3.783  1.00  0.00           H  
HETATM  143  H75 UNL     1      -0.928  -0.726  -4.593  1.00  0.00           H  
HETATM  144  H76 UNL     1      -2.791  -0.424  -5.359  1.00  0.00           H  
HETATM  145  H77 UNL     1      -4.601  -1.721  -5.877  1.00  0.00           H  
HETATM  146  H78 UNL     1      -6.640  -2.649  -6.518  1.00  0.00           H  
HETATM  147  H79 UNL     1      -5.840  -2.219  -8.355  1.00  0.00           H  
HETATM  148  H80 UNL     1      -6.062  -5.214  -7.561  1.00  0.00           H  
HETATM  149  H81 UNL     1      -7.856  -5.740  -6.537  1.00  0.00           H  
HETATM  150  H82 UNL     1      -6.131  -6.312  -5.198  1.00  0.00           H  
HETATM  151  H83 UNL     1      -4.176  -6.968  -5.567  1.00  0.00           H  
HETATM  152  H84 UNL     1      -5.549  -5.068  -3.431  1.00  0.00           H  
HETATM  153  H85 UNL     1      -2.585  -5.040  -0.692  1.00  0.00           H  
HETATM  154  H86 UNL     1      -1.932  -7.231  -1.751  1.00  0.00           H  
HETATM  155  H87 UNL     1      -4.349  -2.851  -3.655  1.00  0.00           H  
HETATM  156  H88 UNL     1      -6.878  -3.580  -3.744  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7    7   80
CONECT    7    8   81
CONECT    8    9   82   83
CONECT    9   10   11   84
CONECT   10   11
CONECT   11   12   85
CONECT   12   13   86   87
CONECT   13   14   14   88
CONECT   14   15   89
CONECT   15   16   90   91
CONECT   16   17   17   92
CONECT   17   18   93
CONECT   18   19   94   95
CONECT   19   20   96   97
CONECT   20   21   98   99
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   48  100
CONECT   25   26  101  102
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30  103  104
CONECT   30   31  105  106
CONECT   31   32  107  108
CONECT   32   33  109  110
CONECT   33   34  111  112
CONECT   34   35  113  114
CONECT   35   36  115  116
CONECT   36   37  117  118
CONECT   37   38  119  120
CONECT   38   39  121  122
CONECT   39   40  123  124
CONECT   40   41  125  126
CONECT   41   42  127  128
CONECT   42   43  129  130
CONECT   43   44  131  132
CONECT   44   45  133  134
CONECT   45   46  135  136
CONECT   46   47  137  138
CONECT   47  139  140  141
CONECT   48   49  142  143
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  144
CONECT   53   54
CONECT   54   55   67  145
CONECT   55   56   57  146
CONECT   56  147
CONECT   57   58   59  148
CONECT   58  149
CONECT   59   60   61  150
CONECT   60  151
CONECT   61   62   67  152
CONECT   62   63
CONECT   63   64   64   65   66
CONECT   65  153
CONECT   66  154
CONECT   67   68  155
CONECT   68  156
END
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SMILES for HMDB0279451 (PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R)))

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
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INCHI for HMDB0279451 (PIP(20:0/20:3(5Z,8Z,14Z)-O(11S,12R)))

InChI=1S/C49H88O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-23-27-31-35-42(50)61-37-39(38-62-68(59,60)66-49-46(54)44(52)45(53)48(47(49)55)65-67(56,57)58)63-43(51)36-32-28-24-21-22-26-30-34-41-40(64-41)33-29-25-10-8-6-4-2/h21,24-26,29-30,39-41,44-49,52-55H,3-20,22-23,27-28,31-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b24-21-,29-25-,30-26-/t39-,40?,41?,44?,45?,46?,47?,48-,49+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-(icosanoyloxy)-2-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonateGenerator
Chemical FormulaC49H88O17P2
Average Molecular Weight1011.174
Monoisotopic Molecular Weight1010.54967537
IUPAC Name{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-(icosanoyloxy)-2-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-(icosanoyloxy)-2-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
InChI Identifier
InChI=1S/C49H88O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-23-27-31-35-42(50)61-37-39(38-62-68(59,60)66-49-46(54)44(52)45(53)48(47(49)55)65-67(56,57)58)63-43(51)36-32-28-24-21-22-26-30-34-41-40(64-41)33-29-25-10-8-6-4-2/h21,24-26,29-30,39-41,44-49,52-55H,3-20,22-23,27-28,31-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b24-21-,29-25-,30-26-/t39-,40?,41?,44?,45?,46?,47?,48-,49+/m1/s1
InChI KeyRYAQGBYPBOGRCG-RNALTAPVSA-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
logP6.88ALOGPS
logP10.04ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area268.57 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity261.12 m³·mol⁻¹ChemAxon
Polarizability113.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+311.42732859911
AllCCS[M+H-H2O]+311.93432859911
AllCCS[M+Na]+310.77132859911
AllCCS[M+NH4]+310.92232859911
AllCCS[M-H]-306.48332859911
AllCCS[M+Na-2H]-312.86532859911
AllCCS[M+HCOO]-319.80632859911
DeepCCS[M+H]+286.3630932474
DeepCCS[M-H]-284.53530932474
DeepCCS[M-2H]-317.77430932474
DeepCCS[M+Na]+291.96630932474

Predicted Kovats Retention Indices

Not Available
Spectra
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