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Showing metabocard for PIP(16:2(9Z,12Z)/LTE4) (HMDB0278657)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 10:30:53 UTC
Update Date2022-11-30 20:01:50 UTC
HMDB IDHMDB0278657
Secondary Accession NumbersNone
Metabolite Identification
Common NamePIP(16:2(9Z,12Z)/LTE4)
DescriptionPIP(16:2(9Z,12Z)/LTE4) 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(16:2(9Z,12Z)/LTE4), in particular, consists of one chain of 9Z,12Z-hexadecenoyl at the C-1 position and one chain of Leukotriene E4 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 HMDB0278657 (PIP(16:2(9Z,12Z)/LTE4))


  Mrv1652309132112312D          

 71 71  0  0  1  0            999 V2000
   12.6912    1.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    0.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0578    0.5881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2989    1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6204   -0.0153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4243    0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793   -0.8042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9420   -1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7008   -2.1965    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898   -2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9119   -1.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4597   -2.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 70 71  1  6  0  0  0
M  END
Download

3D MOL for HMDB0278657 (PIP(16:2(9Z,12Z)/LTE4))

HMDB0278657
     RDKit          3D
PIP(16:2(9Z,12Z)/LTE4)
152152  0  0  0  0  0  0  0  0999 V2000
   -1.0575    1.6254    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.4864    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -0.8070    2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.6297    3.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -1.3027    3.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -2.3253    2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167   -1.8737    2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886   -1.6995    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674   -1.9201   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177   -3.0214   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888   -2.5893   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3800   -1.3986   -2.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8565   -1.6559   -3.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9664   -0.4680   -4.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1223    0.7118   -4.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    0.4761   -4.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    0.4682   -5.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    0.2677   -3.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    0.0707   -4.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -0.1699   -3.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2842   -1.5369   -2.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -1.7935   -1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -3.4161   -1.3857 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -1.5298   -4.1182   -1.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3115    3.4426    4.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428    2.8904    3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9932    0.4583    2.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8782    0.2371    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -1.1658    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.8768    2.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -3.3082    2.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    5.7050    0.7721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8344    6.1900    2.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    6.5380    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    6.3759   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370    4.9608   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    4.8575   -3.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565    5.8008   -4.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    3.6518   -3.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0278657 (PIP(16:2(9Z,12Z)/LTE4))


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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 41 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
  7 64  1  0  0  0  0
 64 65  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  2  0  0  0  0
 64 70  1  0  0  0  0
  2 70  1  0  0  0  0
 70 71  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0278657

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(O)=O)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H81NO19P2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-41(53)64-33-36(34-65-70(62,63)68-47-45(57)43(55)42(54)44(56)46(47)67-69(59,60)61)66-48(58)37(49)35-71-39(38(50)29-28-31-40(51)52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,12-15,18,20,22,24,26,30,36-39,42-47,50,54-57H,3-6,8,10-11,16-17,19,21,23,25,27-29,31-35,49H2,1-2H3,(H,51,52)(H,62,63)(H2,59,60,61)/b9-7-,14-12-,15-13-,20-18-,24-22+,30-26+/t36-,37+,38+,39-,42+,43+,44-,45-,46-,47+/m1/s1

> <INCHI_KEY>
QRCRSPVKKIGQTP-WPKVKZJWSA-N

> <FORMULA>
C48H81NO19P2S

> <MOLECULAR_WEIGHT>
1070.17

> <EXACT_MASS>
1069.459874562

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
113.33566907475296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
4.969642464815959

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8853377199520804

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9029386104012449

> <JCHEM_PKA_STRONGEST_BASIC>
7.0669112899174555

> <JCHEM_POLAR_SURFACE_AREA>
339.59000000000003

> <JCHEM_REFRACTIVITY>
274.21000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-{[hydroxy([(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0278657 (PIP(16:2(9Z,12Z)/LTE4))

HMDB0278657
     RDKit          3D
PIP(16:2(9Z,12Z)/LTE4)
152152  0  0  0  0  0  0  0  0999 V2000
   -1.0575    1.6254    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.4864    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -0.8070    2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.6297    3.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -1.3027    3.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -2.3253    2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167   -1.8737    2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886   -1.6995    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674   -1.9201   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177   -3.0214   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888   -2.5893   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3800   -1.3986   -2.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8565   -1.6559   -3.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9664   -0.4680   -4.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1223    0.7118   -4.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    0.4761   -4.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    0.4682   -5.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    0.2677   -3.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    0.0707   -4.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -0.1699   -3.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2842   -1.5369   -2.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -1.7935   -1.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -3.4161   -1.3857 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0462   -3.4068    0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -4.1182   -1.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -4.2585   -2.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -5.2509   -1.4480 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4234   -6.6356   -2.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1626   -7.5581   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -6.7496   -3.4580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1837   -5.8291   -4.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284   -6.5678   -3.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9570   -7.5831   -2.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -5.2469   -2.9308 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3849   -4.1760   -3.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -5.1301   -1.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7987   -4.0050   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -4.3993    0.1548 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1923   -5.0577   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856   -2.9866    0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -5.4959    1.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    0.9108   -2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    1.6975   -2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    1.4006   -3.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    2.9095   -1.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5247    3.4443   -1.7929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    3.9531   -1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    5.5056   -1.2253 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    5.9788    0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4977    5.6358    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    5.0497    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    4.8102    2.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    4.2171    2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    4.0166    4.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    3.4426    4.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428    2.8904    3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    1.4443    3.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.4583    2.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    0.6992    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    0.2371    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -1.1658    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.8768    2.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -3.3082    2.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    5.7050    0.7721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8344    6.1900    2.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    6.5380    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    6.3759   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370    4.9608   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    4.8575   -3.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565    5.8008   -4.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    3.6518   -3.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    2.5860    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    1.6635    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    1.5738    3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    0.7921    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924    0.3017    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -1.1247    2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -1.5710    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    0.1040    3.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -1.1017    4.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -2.7436    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813   -3.2100    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -1.6835    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0215   -1.3452    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -2.3861   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -1.0403   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208   -3.9056   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   -3.2804   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7407   -3.4463   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9783   -2.5236   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4582   -1.1120   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181   -0.5575   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329   -2.0774   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4886   -2.4577   -4.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409   -0.1269   -4.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079   -0.7933   -5.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322    1.5447   -4.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    1.0921   -3.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    0.9575   -4.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.7903   -4.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -0.1556   -3.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.2534   -3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -1.7293   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -4.7146   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -5.2467   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -6.8880   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -7.8631   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -7.7820   -3.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -5.5448   -4.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263   -6.6051   -4.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -8.4835   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -5.2668   -2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -3.5252   -3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -6.0239   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -3.2195    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924   -5.1149    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    2.6856   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    3.0884   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    3.2238   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    4.0654   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    3.3481   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    7.1708    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    5.9084    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    4.7741    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    5.1389    3.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    3.9107    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    4.3926    4.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    3.3486    5.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    3.4261    3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583    3.0872    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    1.1553    4.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -0.5709    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804    0.0683    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    1.7381    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    0.8133    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    0.6335    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536   -1.2899    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -1.7169    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -1.3470    3.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -2.0742    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -3.8837    3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -3.2586    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -3.6895    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    4.6637    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    5.5215    2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997    6.2762    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    7.6146    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206    7.0302   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    6.6650   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    4.2534   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071    4.8274   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450    3.3533   -4.6767 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 20 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 49 64  1  0
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 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 36 27  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
  3 78  1  0
  4 79  1  0
  5 80  1  0
  6 81  1  0
  6 82  1  0
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 15 98  1  0
 19 99  1  0
 19100  1  0
 20101  1  6
 21102  1  0
 21103  1  0
 25104  1  0
 27105  1  1
 28106  1  6
 29107  1  0
 30108  1  6
 31109  1  0
 32110  1  6
 33111  1  0
 34112  1  1
 35113  1  0
 36114  1  1
 40115  1  0
 41116  1  0
 45117  1  1
 46118  1  0
 46119  1  0
 47120  1  0
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 56130  1  0
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 59133  1  0
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 60135  1  0
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 61138  1  0
 62139  1  0
 62140  1  0
 63141  1  0
 63142  1  0
 63143  1  0
 64144  1  1
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 66146  1  0
 66147  1  0
 67148  1  0
 67149  1  0
 68150  1  0
 68151  1  0
 71152  1  0
M  END
Download

PDB for HMDB0278657 (PIP(16:2(9Z,12Z)/LTE4))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      23.690   1.877   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      24.741   0.751   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.241   1.098   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      26.691   2.570   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      27.291  -0.029   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      28.792   0.318   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.841  -1.501   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      27.892  -2.627   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      27.442  -4.100   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      28.914  -4.550   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      25.969  -3.650   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      26.991  -5.573   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      25.491  -5.919   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.041  -7.392   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.540  -7.739   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.490  -6.613   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.989  -6.959   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.539  -8.432   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.939  -5.833   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.439  -6.179   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.388  -5.053   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.888  -5.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.837  -4.273   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.286  -3.494   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.786  -3.840   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.336  -5.313   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.386  -6.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.936  -7.912   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.986  -9.038   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.487  -8.692   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.537  -9.818   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.038  -9.471   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.091  -8.518   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      27.592  -8.172   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      28.042  -6.699   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      28.642  -9.298   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      28.192 -10.771   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      30.142  -8.952   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0      31.193 -10.078   0.000  0.00  0.00           S+0
HETATM   41  C   UNK     0      32.693  -9.731   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.744 -10.857   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.244 -10.511   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.295 -11.637   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.795 -11.291   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.845 -12.417   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.346 -12.070   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.796 -10.598   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      42.297 -10.251   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.747  -8.778   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.696  -7.652   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      42.147  -6.179   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      41.096  -5.053   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      41.546  -3.580   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.496  -2.454   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.143  -8.259   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      32.093  -7.132   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      34.644  -7.912   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      35.094  -6.439   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      36.595  -6.093   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.045  -4.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      35.994  -3.494   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      38.545  -4.273   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      25.341  -1.848   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      24.891  -3.321   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0      23.390  -3.667   0.000  0.00  0.00           P+0
HETATM   67  O   UNK     0      23.044  -2.167   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      23.737  -5.168   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      21.890  -4.014   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      24.290  -0.722   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      22.790  -1.068   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   70                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   64                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   14   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   56                                                  
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   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   41   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64    7   65   70                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68   69                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   66                                                            
CONECT   70   64    2   71                                                  
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  142    0
END
Download

3D PDB for HMDB0278657 (PIP(16:2(9Z,12Z)/LTE4))

COMPND    HMDB0278657
HETATM    1  C1  UNL     1      -1.057   1.625   2.025  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.653   0.486   1.238  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.760  -0.807   2.030  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.584  -0.630   3.219  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.683  -1.303   3.418  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.284  -2.325   2.528  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.617  -1.874   2.130  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.989  -1.700   0.911  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.167  -1.920  -0.261  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.918  -3.021  -1.073  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.289  -2.589  -1.407  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.380  -1.399  -2.303  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.857  -1.656  -3.704  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.966  -0.468  -4.581  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.122   0.712  -4.266  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.691   0.476  -4.454  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.336   0.468  -5.704  1.00  0.00           O  
HETATM   18  O2  UNL     1      -3.689   0.268  -3.556  1.00  0.00           O  
HETATM   19  C17 UNL     1      -2.400   0.071  -4.101  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.296  -0.170  -3.140  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.284  -1.537  -2.553  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.071  -1.794  -1.945  1.00  0.00           O  
HETATM   23  P1  UNL     1      -0.049  -3.416  -1.386  1.00  0.00           P  
HETATM   24  O4  UNL     1       0.046  -3.407   0.094  1.00  0.00           O  
HETATM   25  O5  UNL     1      -1.530  -4.118  -1.884  1.00  0.00           O  
HETATM   26  O6  UNL     1       1.158  -4.258  -2.172  1.00  0.00           O  
HETATM   27  C20 UNL     1       1.763  -5.251  -1.448  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.423  -6.636  -2.007  1.00  0.00           C  
HETATM   29  O7  UNL     1       2.163  -7.558  -1.278  1.00  0.00           O  
HETATM   30  C22 UNL     1       1.846  -6.750  -3.458  1.00  0.00           C  
HETATM   31  O8  UNL     1       1.184  -5.829  -4.260  1.00  0.00           O  
HETATM   32  C23 UNL     1       3.328  -6.568  -3.545  1.00  0.00           C  
HETATM   33  O9  UNL     1       3.957  -7.583  -2.811  1.00  0.00           O  
HETATM   34  C24 UNL     1       3.769  -5.247  -2.931  1.00  0.00           C  
HETATM   35  O10 UNL     1       3.385  -4.176  -3.724  1.00  0.00           O  
HETATM   36  C25 UNL     1       3.249  -5.130  -1.503  1.00  0.00           C  
HETATM   37  O11 UNL     1       3.799  -4.005  -0.958  1.00  0.00           O  
HETATM   38  P2  UNL     1       5.021  -4.399   0.155  1.00  0.00           P  
HETATM   39  O12 UNL     1       6.192  -5.058  -0.540  1.00  0.00           O  
HETATM   40  O13 UNL     1       5.586  -2.987   0.879  1.00  0.00           O  
HETATM   41  O14 UNL     1       4.456  -5.496   1.313  1.00  0.00           O  
HETATM   42  O15 UNL     1      -1.139   0.911  -2.267  1.00  0.00           O  
HETATM   43  C26 UNL     1      -0.011   1.697  -2.320  1.00  0.00           C  
HETATM   44  O16 UNL     1       0.898   1.401  -3.169  1.00  0.00           O  
HETATM   45  C27 UNL     1       0.221   2.910  -1.434  1.00  0.00           C  
HETATM   46  N1  UNL     1       1.525   3.444  -1.793  1.00  0.00           N  
HETATM   47  C28 UNL     1      -0.791   3.953  -1.926  1.00  0.00           C  
HETATM   48  S1  UNL     1      -0.860   5.506  -1.225  1.00  0.00           S  
HETATM   49  C29 UNL     1      -1.353   5.979   0.338  1.00  0.00           C  
HETATM   50  C30 UNL     1      -0.498   5.636   1.474  1.00  0.00           C  
HETATM   51  C31 UNL     1       0.680   5.050   1.494  1.00  0.00           C  
HETATM   52  C32 UNL     1       1.366   4.810   2.758  1.00  0.00           C  
HETATM   53  C33 UNL     1       2.542   4.217   2.807  1.00  0.00           C  
HETATM   54  C34 UNL     1       3.172   4.017   4.086  1.00  0.00           C  
HETATM   55  C35 UNL     1       4.311   3.443   4.287  1.00  0.00           C  
HETATM   56  C36 UNL     1       5.143   2.890   3.184  1.00  0.00           C  
HETATM   57  C37 UNL     1       5.373   1.444   3.419  1.00  0.00           C  
HETATM   58  C38 UNL     1       4.993   0.458   2.640  1.00  0.00           C  
HETATM   59  C39 UNL     1       4.267   0.699   1.390  1.00  0.00           C  
HETATM   60  C40 UNL     1       2.878   0.237   1.265  1.00  0.00           C  
HETATM   61  C41 UNL     1       2.466  -1.166   1.351  1.00  0.00           C  
HETATM   62  C42 UNL     1       2.724  -1.877   2.643  1.00  0.00           C  
HETATM   63  C43 UNL     1       2.132  -3.308   2.581  1.00  0.00           C  
HETATM   64  C44 UNL     1      -2.799   5.705   0.772  1.00  0.00           C  
HETATM   65  O17 UNL     1      -2.834   6.190   2.112  1.00  0.00           O  
HETATM   66  C45 UNL     1      -3.785   6.538   0.039  1.00  0.00           C  
HETATM   67  C46 UNL     1      -3.875   6.376  -1.430  1.00  0.00           C  
HETATM   68  C47 UNL     1      -4.337   4.961  -1.813  1.00  0.00           C  
HETATM   69  C48 UNL     1      -4.373   4.857  -3.274  1.00  0.00           C  
HETATM   70  O18 UNL     1      -4.056   5.801  -4.028  1.00  0.00           O  
HETATM   71  O19 UNL     1      -4.778   3.652  -3.827  1.00  0.00           O  
HETATM   72  H1  UNL     1      -1.480   2.586   1.606  1.00  0.00           H  
HETATM   73  H2  UNL     1       0.032   1.663   1.800  1.00  0.00           H  
HETATM   74  H3  UNL     1      -1.246   1.574   3.112  1.00  0.00           H  
HETATM   75  H4  UNL     1      -2.672   0.792   0.927  1.00  0.00           H  
HETATM   76  H5  UNL     1      -0.992   0.302   0.346  1.00  0.00           H  
HETATM   77  H6  UNL     1      -0.727  -1.125   2.357  1.00  0.00           H  
HETATM   78  H7  UNL     1      -2.140  -1.571   1.350  1.00  0.00           H  
HETATM   79  H8  UNL     1      -2.270   0.104   3.998  1.00  0.00           H  
HETATM   80  H9  UNL     1      -4.243  -1.102   4.350  1.00  0.00           H  
HETATM   81  H10 UNL     1      -3.639  -2.744   1.774  1.00  0.00           H  
HETATM   82  H11 UNL     1      -4.481  -3.210   3.235  1.00  0.00           H  
HETATM   83  H12 UNL     1      -6.309  -1.684   2.985  1.00  0.00           H  
HETATM   84  H13 UNL     1      -7.022  -1.345   0.752  1.00  0.00           H  
HETATM   85  H14 UNL     1      -4.182  -2.386  -0.107  1.00  0.00           H  
HETATM   86  H15 UNL     1      -5.135  -1.040  -0.917  1.00  0.00           H  
HETATM   87  H16 UNL     1      -5.921  -3.906  -0.410  1.00  0.00           H  
HETATM   88  H17 UNL     1      -5.351  -3.280  -1.975  1.00  0.00           H  
HETATM   89  H18 UNL     1      -7.741  -3.446  -2.018  1.00  0.00           H  
HETATM   90  H19 UNL     1      -7.978  -2.524  -0.537  1.00  0.00           H  
HETATM   91  H20 UNL     1      -8.458  -1.112  -2.325  1.00  0.00           H  
HETATM   92  H21 UNL     1      -6.818  -0.557  -1.864  1.00  0.00           H  
HETATM   93  H22 UNL     1      -5.833  -2.077  -3.638  1.00  0.00           H  
HETATM   94  H23 UNL     1      -7.489  -2.458  -4.137  1.00  0.00           H  
HETATM   95  H24 UNL     1      -8.041  -0.127  -4.547  1.00  0.00           H  
HETATM   96  H25 UNL     1      -6.808  -0.793  -5.631  1.00  0.00           H  
HETATM   97  H26 UNL     1      -6.432   1.545  -4.930  1.00  0.00           H  
HETATM   98  H27 UNL     1      -6.354   1.092  -3.228  1.00  0.00           H  
HETATM   99  H28 UNL     1      -2.159   0.958  -4.717  1.00  0.00           H  
HETATM  100  H29 UNL     1      -2.483  -0.790  -4.828  1.00  0.00           H  
HETATM  101  H30 UNL     1      -0.342  -0.156  -3.798  1.00  0.00           H  
HETATM  102  H31 UNL     1      -1.382  -2.253  -3.394  1.00  0.00           H  
HETATM  103  H32 UNL     1      -2.140  -1.729  -1.872  1.00  0.00           H  
HETATM  104  H33 UNL     1      -1.903  -4.715  -1.198  1.00  0.00           H  
HETATM  105  H34 UNL     1       1.401  -5.247  -0.425  1.00  0.00           H  
HETATM  106  H35 UNL     1       0.366  -6.888  -1.907  1.00  0.00           H  
HETATM  107  H36 UNL     1       1.729  -7.863  -0.456  1.00  0.00           H  
HETATM  108  H37 UNL     1       1.613  -7.782  -3.782  1.00  0.00           H  
HETATM  109  H38 UNL     1       1.830  -5.545  -4.979  1.00  0.00           H  
HETATM  110  H39 UNL     1       3.726  -6.605  -4.564  1.00  0.00           H  
HETATM  111  H40 UNL     1       3.736  -8.483  -3.151  1.00  0.00           H  
HETATM  112  H41 UNL     1       4.872  -5.267  -2.886  1.00  0.00           H  
HETATM  113  H42 UNL     1       4.128  -3.525  -3.749  1.00  0.00           H  
HETATM  114  H43 UNL     1       3.699  -6.024  -0.975  1.00  0.00           H  
HETATM  115  H44 UNL     1       6.047  -3.219   1.746  1.00  0.00           H  
HETATM  116  H45 UNL     1       4.492  -5.115   2.207  1.00  0.00           H  
HETATM  117  H46 UNL     1       0.142   2.686  -0.378  1.00  0.00           H  
HETATM  118  H47 UNL     1       2.298   3.088  -1.212  1.00  0.00           H  
HETATM  119  H48 UNL     1       1.742   3.224  -2.809  1.00  0.00           H  
HETATM  120  H49 UNL     1      -0.470   4.065  -3.036  1.00  0.00           H  
HETATM  121  H50 UNL     1      -1.751   3.348  -1.955  1.00  0.00           H  
HETATM  122  H51 UNL     1      -1.292   7.171   0.382  1.00  0.00           H  
HETATM  123  H52 UNL     1      -0.895   5.908   2.488  1.00  0.00           H  
HETATM  124  H53 UNL     1       1.102   4.774   0.546  1.00  0.00           H  
HETATM  125  H54 UNL     1       0.875   5.139   3.680  1.00  0.00           H  
HETATM  126  H55 UNL     1       2.976   3.911   1.893  1.00  0.00           H  
HETATM  127  H56 UNL     1       2.625   4.393   4.980  1.00  0.00           H  
HETATM  128  H57 UNL     1       4.699   3.349   5.292  1.00  0.00           H  
HETATM  129  H58 UNL     1       6.144   3.426   3.170  1.00  0.00           H  
HETATM  130  H59 UNL     1       4.658   3.087   2.238  1.00  0.00           H  
HETATM  131  H60 UNL     1       5.916   1.155   4.337  1.00  0.00           H  
HETATM  132  H61 UNL     1       5.282  -0.571   2.956  1.00  0.00           H  
HETATM  133  H62 UNL     1       4.880   0.068   0.612  1.00  0.00           H  
HETATM  134  H63 UNL     1       4.411   1.738   0.967  1.00  0.00           H  
HETATM  135  H64 UNL     1       2.219   0.813   2.035  1.00  0.00           H  
HETATM  136  H65 UNL     1       2.512   0.634   0.242  1.00  0.00           H  
HETATM  137  H66 UNL     1       1.354  -1.290   1.167  1.00  0.00           H  
HETATM  138  H67 UNL     1       2.998  -1.717   0.503  1.00  0.00           H  
HETATM  139  H68 UNL     1       2.267  -1.347   3.487  1.00  0.00           H  
HETATM  140  H69 UNL     1       3.803  -2.074   2.754  1.00  0.00           H  
HETATM  141  H70 UNL     1       2.639  -3.884   3.358  1.00  0.00           H  
HETATM  142  H71 UNL     1       1.028  -3.259   2.716  1.00  0.00           H  
HETATM  143  H72 UNL     1       2.330  -3.690   1.565  1.00  0.00           H  
HETATM  144  H73 UNL     1      -3.040   4.664   0.785  1.00  0.00           H  
HETATM  145  H74 UNL     1      -3.186   5.522   2.723  1.00  0.00           H  
HETATM  146  H75 UNL     1      -4.800   6.276   0.460  1.00  0.00           H  
HETATM  147  H76 UNL     1      -3.654   7.615   0.301  1.00  0.00           H  
HETATM  148  H77 UNL     1      -4.721   7.030  -1.778  1.00  0.00           H  
HETATM  149  H78 UNL     1      -3.000   6.665  -2.009  1.00  0.00           H  
HETATM  150  H79 UNL     1      -3.734   4.253  -1.269  1.00  0.00           H  
HETATM  151  H80 UNL     1      -5.407   4.827  -1.449  1.00  0.00           H  
HETATM  152  H81 UNL     1      -4.345   3.353  -4.677  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4   77   78
CONECT    4    5    5   79
CONECT    5    6   80
CONECT    6    7   81   82
CONECT    7    8    8   83
CONECT    8    9   84
CONECT    9   10   85   86
CONECT   10   11   87   88
CONECT   11   12   89   90
CONECT   12   13   91   92
CONECT   13   14   93   94
CONECT   14   15   95   96
CONECT   15   16   97   98
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   99  100
CONECT   20   21   42  101
CONECT   21   22  102  103
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25  104
CONECT   26   27
CONECT   27   28   36  105
CONECT   28   29   30  106
CONECT   29  107
CONECT   30   31   32  108
CONECT   31  109
CONECT   32   33   34  110
CONECT   33  111
CONECT   34   35   36  112
CONECT   35  113
CONECT   36   37  114
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  115
CONECT   41  116
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46   47  117
CONECT   46  118  119
CONECT   47   48  120  121
CONECT   48   49
CONECT   49   50   64  122
CONECT   50   51   51  123
CONECT   51   52  124
CONECT   52   53   53  125
CONECT   53   54  126
CONECT   54   55   55  127
CONECT   55   56  128
CONECT   56   57  129  130
CONECT   57   58   58  131
CONECT   58   59  132
CONECT   59   60  133  134
CONECT   60   61  135  136
CONECT   61   62  137  138
CONECT   62   63  139  140
CONECT   63  141  142  143
CONECT   64   65   66  144
CONECT   65  145
CONECT   66   67  146  147
CONECT   67   68  148  149
CONECT   68   69  150  151
CONECT   69   70   70   71
CONECT   71  152
END
Download

SMILES for HMDB0278657 (PIP(16:2(9Z,12Z)/LTE4))

CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(O)=O)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0278657 (PIP(16:2(9Z,12Z)/LTE4))

InChI=1S/C48H81NO19P2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-41(53)64-33-36(34-65-70(62,63)68-47-45(57)43(55)42(54)44(56)46(47)67-69(59,60)61)66-48(58)37(49)35-71-39(38(50)29-28-31-40(51)52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,12-15,18,20,22,24,26,30,36-39,42-47,50,54-57H,3-6,8,10-11,16-17,19,21,23,25,27-29,31-35,49H2,1-2H3,(H,51,52)(H,62,63)(H2,59,60,61)/b9-7-,14-12-,15-13-,20-18-,24-22+,30-26+/t36-,37+,38+,39-,42+,43+,44-,45-,46-,47+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC48H81NO19P2S
Average Molecular Weight1070.17
Monoisotopic Molecular Weight1069.459874562
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-{[hydroxy([(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(O)=O)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C48H81NO19P2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-41(53)64-33-36(34-65-70(62,63)68-47-45(57)43(55)42(54)44(56)46(47)67-69(59,60)61)66-48(58)37(49)35-71-39(38(50)29-28-31-40(51)52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,12-15,18,20,22,24,26,30,36-39,42-47,50,54-57H,3-6,8,10-11,16-17,19,21,23,25,27-29,31-35,49H2,1-2H3,(H,51,52)(H,62,63)(H2,59,60,61)/b9-7-,14-12-,15-13-,20-18-,24-22+,30-26+/t36-,37+,38+,39-,42+,43+,44-,45-,46-,47+/m1/s1
InChI KeyQRCRSPVKKIGQTP-WPKVKZJWSA-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
logP3.04ALOGPS
logP4.97ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)7.07ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area339.59 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity274.21 m³·mol⁻¹ChemAxon
Polarizability113.34 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]+324.95532859911
AllCCS[M+H-H2O]+325.48932859911
AllCCS[M+Na]+324.26632859911
AllCCS[M+NH4]+324.42432859911
AllCCS[M-H]-300.66132859911
AllCCS[M+Na-2H]-307.46532859911
AllCCS[M+HCOO]-314.83932859911
DeepCCS[M+H]+313.69530932474
DeepCCS[M-H]-311.97230932474
DeepCCS[M-2H]-346.34230932474
DeepCCS[M+Na]+321.21730932474

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