Hmdb loader

Showing metabocard for LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) (HMDB0061690)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-04-16 20:45:33 UTC
Update Date2021-09-14 15:42:57 UTC
HMDB IDHMDB0061690
Secondary Accession Numbers
  • HMDB0062722
  • HMDB62722
Metabolite Identification
Common NameLysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)
DescriptionLysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) is a lysophosphatidylinositol. The term 'lysophospholipid' (LPL) refers to any phospholipid that is missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position. The prefix 'lyso-' comes from the fact that lysophospholipids were originally found to be hemolytic. However, it is now used to refer generally to phospholipids missing an acyl chain. LPLs are usually the result of phospholipase A-type enzymatic activity on regular phospholipids such as phosphatidylcholine or phosphatidic acid, although they can also be generated by the acylation of glycerophospholipids or the phosphorylation of monoacylglycerols. Lysophosphatidylinositols can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0), in particular, consists of one chain of arachidonic acid at the C-1 position.
Structure
Data?1573234884
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))


  Mrv1652305052017402D          

 42 42  0  0  0  0            999 V2000
10020.832410011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.115410012.3362    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10019.400610011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.685610012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10016.541110011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.826310012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10012.141310012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.425610011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10009.887010012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.171410011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10022.261410011.9237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10022.976810013.1629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10022.261410013.5758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.546010013.1629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.546010012.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2 30  2  0  0  0  0
  2 31  1  0  0  0  0
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 40 35  1  6  0  0  0
 41 34  1  6  0  0  0
M  END
Download

3D MOL for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

HMDB0061690
     RDKit          3D
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)
 91 91  0  0  0  0  0  0  0  0999 V2000
   11.8790   -0.5013   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667   -0.6818   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217   -2.1485   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5020   -2.8337   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -2.2146    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356   -2.9732    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930   -2.3509    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1204   -0.9109    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869   -0.7607   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -0.1632   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    0.4133    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.8575    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    2.5254    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    2.0213    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.6139    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.0013    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.6356    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.4427    2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    1.1495    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.0632    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    1.7995    1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.2099    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    0.1221    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    1.4480   -0.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.0837    1.3632   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5142    2.6048   -0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    2.7490   -0.8882 P   0  0  0  0  0  5  0  0  0  0  0  0
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  -10.2080   -1.7877   -0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.0208   -0.8483   -0.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3606   -1.1064   -1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2597   -1.1360   -2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7899   -0.6090   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257    0.5642   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835   -0.0970   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6919   -0.2721   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4407   -2.2539    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7175   -3.8765   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711   -2.5123    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3904   -2.9747    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1653   -0.4927    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -1.1584   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -0.0792   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514    0.2640    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.2029    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    2.4854   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    3.6552   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.5235    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    2.4607   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -0.0364   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.0707    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    0.0173    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    1.6822    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.9264    3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1865    2.2159    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.6832   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4989    0.9980    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.5989   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1777    3.9674    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8913    1.0734    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1137    1.8584   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2371    0.4782    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6728    1.5225   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6129   -1.7448    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6459   -1.9118    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7661   -3.1045   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3512   -1.1632    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8925   -0.8463   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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 38 87  1  0
 39 88  1  1
 40 89  1  0
 41 90  1  1
 42 91  1  0
M  END
Download

3D SDF for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))


  Mrv1652305052017402D          

 42 42  0  0  0  0            999 V2000
10020.832410011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.115410012.3362    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10019.400610011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.685610012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.970810011.9256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10017.255910012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.541110011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.826310012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.111310011.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.396510012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10012.966910012.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10023.691810011.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.832410013.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.260110014.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.691810013.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.261410011.9237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.976810012.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.976810013.1629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10022.261410013.5758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.546010013.1629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10021.546010012.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42  1  1  6  0  0  0
 37 32  1  1  0  0  0
 38 33  1  6  0  0  0
 39 36  1  1  0  0  0
 40 35  1  6  0  0  0
 41 34  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061690

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27-,28-,29-/m1/s1

> <INCHI_KEY>
LXUGKKVCSTYZFK-HYNUQJCBSA-N

> <FORMULA>
C29H49O12P

> <MOLECULAR_WEIGHT>
620.6659

> <EXACT_MASS>
620.296163544

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.86032381752314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.4035900210000003

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.339055972798818

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8335386408404943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040034476869314

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
159.8468

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

HMDB0061690
     RDKit          3D
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)
 91 91  0  0  0  0  0  0  0  0999 V2000
   11.8790   -0.5013   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6667   -0.6818   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217   -2.1485   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5020   -2.8337   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -2.2146    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356   -2.9732    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930   -2.3509    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1204   -0.9109    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869   -0.7607   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -0.1632   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    0.4133    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.8575    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    2.5254    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    2.0213    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.6139    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.0013    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.6356    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    0.4427    2.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    1.1495    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.0632    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    1.7995    1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.2099    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    0.1221    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    1.4480   -0.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0329    1.7907   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0837    1.3632   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5142    2.6048   -0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1767    2.7490   -0.8882 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4129    3.7268   -2.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8323    3.3848    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9656    1.3300   -1.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3664    0.5870   -0.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8710    0.7773   -0.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2515    0.2830    1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5579    0.1197   -1.1720 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1305    0.7239   -2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2871   -1.3612   -1.2483 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4645   -2.0235   -0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2080   -1.7877   -0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7593   -3.0429   -0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0208   -0.8483   -0.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3606   -1.1064   -1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2597   -1.1360   -2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7899   -0.6090   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257    0.5642   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835   -0.0970   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6919   -0.2721   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3147   -2.6249   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4407   -2.2539    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192   -2.8986   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175   -3.8765   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711   -2.5123    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679   -1.1519    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491   -4.0644    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904   -2.9747    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455   -0.2996    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653   -0.4927    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -1.1584   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -0.0792   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514    0.2640    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.2029    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    2.4854   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    3.6552   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.5235    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    2.4607   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -0.0364   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.0707    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    0.0173    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    1.6822    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.9264    3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -0.6365    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    0.6936    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    2.2159    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.6832   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -0.2156    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169    2.2837    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    1.2020   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989    0.9980    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.5989   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1777    3.9674    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8913    1.0734    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1137    1.8584   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2371    0.4782    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6606    0.3188   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6728    1.5225   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0475   -1.7047   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6129   -1.7448    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6459   -1.9118    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7661   -3.1045   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3512   -1.1632    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8925   -0.8463   -2.3066 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
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 24 25  1  0
 24 26  1  0
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 28 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
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  3 48  1  0
  3 49  1  0
  4 50  1  0
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  5 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
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 12 62  1  0
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 17 68  1  0
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 19 73  1  0
 23 74  1  0
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 24 76  1  1
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 26 78  1  0
 26 79  1  0
 30 80  1  0
 32 81  1  1
 33 82  1  1
 34 83  1  0
 35 84  1  1
 36 85  1  0
 37 86  1  6
 38 87  1  0
 39 88  1  1
 40 89  1  0
 41 90  1  1
 42 91  1  0
M  END
Download

PDB for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  O   UNK     0    8705.5548688.928   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0    8704.2158689.694   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0    8702.8818688.928   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8701.5468689.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8700.2128688.928   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8698.8788689.694   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8697.5438688.928   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8696.2098689.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8694.8748688.928   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8693.5408689.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8692.2068688.928   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8690.8728689.694   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8689.3308689.694   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8687.9948688.928   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8686.6628689.694   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8685.1228689.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8683.7878688.928   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8682.4518689.694   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8680.9118689.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8679.5758688.928   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8678.2438689.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8676.7038689.694   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8675.3638688.928   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8674.0278689.694   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8672.6968688.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8671.3608689.694   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8670.0248688.928   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8696.2098691.236   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0    8700.2128687.384   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0    8704.9888691.030   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8703.4478691.030   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8708.2198687.384   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0    8710.8918688.928   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0    8705.5548692.009   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0    8708.2198693.549   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8710.8918692.009   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0    8708.2218688.924   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8709.5578689.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8709.5578691.237   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8708.2218692.008   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8706.8868691.237   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8706.8868689.695   0.000  0.00  0.00           C+0
CONECT    1    2   42                                                       
CONECT    2    1    3   30   31                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   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                                                            
CONECT   28    8                                                            
CONECT   29    5                                                            
CONECT   30    2                                                            
CONECT   31    2                                                            
CONECT   32   37                                                            
CONECT   33   38                                                            
CONECT   34   41                                                            
CONECT   35   40                                                            
CONECT   36   39                                                            
CONECT   37   38   42   32                                                  
CONECT   38   37   39   33                                                  
CONECT   39   38   40   36                                                  
CONECT   40   39   41   35                                                  
CONECT   41   40   42   34                                                  
CONECT   42   37   41    1                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END
Download

3D PDB for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

COMPND    HMDB0061690
HETATM    1  C1  UNL     1      11.879  -0.501  -2.147  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.667  -0.682  -0.879  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.822  -2.149  -0.541  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.502  -2.834  -0.340  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.697  -2.215   0.793  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.436  -2.973   0.880  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.293  -2.351   0.684  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.120  -0.911   0.367  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.387  -0.761  -0.920  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.223  -0.163  -1.043  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.556   0.413   0.164  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.366   1.857   0.046  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.258   2.525   0.043  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.927   2.021   0.149  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.580   0.614   0.218  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.982  -0.001   1.212  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.549   0.636   2.459  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.020   0.443   2.525  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.498   1.149   1.266  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.974   1.063   1.182  1.00  0.00           C  
HETATM   21  O1  UNL     1      -2.636   1.799   1.935  1.00  0.00           O  
HETATM   22  O2  UNL     1      -2.595   0.210   0.312  1.00  0.00           O  
HETATM   23  C21 UNL     1      -3.985   0.122   0.219  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.563   1.448  -0.213  1.00  0.00           C  
HETATM   25  O3  UNL     1      -4.033   1.791  -1.466  1.00  0.00           O  
HETATM   26  C23 UNL     1      -6.084   1.363  -0.323  1.00  0.00           C  
HETATM   27  O4  UNL     1      -6.514   2.605  -0.718  1.00  0.00           O  
HETATM   28  P1  UNL     1      -8.177   2.749  -0.888  1.00  0.00           P  
HETATM   29  O5  UNL     1      -8.413   3.727  -2.044  1.00  0.00           O  
HETATM   30  O6  UNL     1      -8.832   3.385   0.537  1.00  0.00           O  
HETATM   31  O7  UNL     1      -8.966   1.330  -1.275  1.00  0.00           O  
HETATM   32  C24 UNL     1      -9.366   0.587  -0.168  1.00  0.00           C  
HETATM   33  C25 UNL     1     -10.871   0.777  -0.021  1.00  0.00           C  
HETATM   34  O8  UNL     1     -11.251   0.283   1.217  1.00  0.00           O  
HETATM   35  C26 UNL     1     -11.558   0.120  -1.172  1.00  0.00           C  
HETATM   36  O9  UNL     1     -11.131   0.724  -2.351  1.00  0.00           O  
HETATM   37  C27 UNL     1     -11.287  -1.361  -1.248  1.00  0.00           C  
HETATM   38  O10 UNL     1     -12.465  -2.024  -0.837  1.00  0.00           O  
HETATM   39  C28 UNL     1     -10.208  -1.788  -0.282  1.00  0.00           C  
HETATM   40  O11 UNL     1      -9.759  -3.043  -0.721  1.00  0.00           O  
HETATM   41  C29 UNL     1      -9.021  -0.848  -0.325  1.00  0.00           C  
HETATM   42  O12 UNL     1      -8.361  -1.106  -1.520  1.00  0.00           O  
HETATM   43  H1  UNL     1      12.260  -1.136  -2.976  1.00  0.00           H  
HETATM   44  H2  UNL     1      10.790  -0.609  -1.990  1.00  0.00           H  
HETATM   45  H3  UNL     1      12.026   0.564  -2.468  1.00  0.00           H  
HETATM   46  H4  UNL     1      12.184  -0.097  -0.083  1.00  0.00           H  
HETATM   47  H5  UNL     1      13.692  -0.272  -1.028  1.00  0.00           H  
HETATM   48  H6  UNL     1      13.315  -2.625  -1.404  1.00  0.00           H  
HETATM   49  H7  UNL     1      13.441  -2.254   0.354  1.00  0.00           H  
HETATM   50  H8  UNL     1      10.919  -2.899  -1.269  1.00  0.00           H  
HETATM   51  H9  UNL     1      11.717  -3.877  -0.026  1.00  0.00           H  
HETATM   52  H10 UNL     1      11.271  -2.512   1.748  1.00  0.00           H  
HETATM   53  H11 UNL     1      10.668  -1.152   0.817  1.00  0.00           H  
HETATM   54  H12 UNL     1       9.449  -4.064   1.111  1.00  0.00           H  
HETATM   55  H13 UNL     1       7.390  -2.975   0.768  1.00  0.00           H  
HETATM   56  H14 UNL     1       7.846  -0.300   1.195  1.00  0.00           H  
HETATM   57  H15 UNL     1       9.165  -0.493   0.077  1.00  0.00           H  
HETATM   58  H16 UNL     1       7.806  -1.158  -1.859  1.00  0.00           H  
HETATM   59  H17 UNL     1       5.729  -0.079  -2.018  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.251   0.264   1.064  1.00  0.00           H  
HETATM   61  H19 UNL     1       4.702  -0.203   0.461  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.293   2.485  -0.057  1.00  0.00           H  
HETATM   63  H21 UNL     1       4.332   3.655  -0.056  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.364   2.523   1.017  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.293   2.461  -0.724  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.804  -0.036  -0.680  1.00  0.00           H  
HETATM   67  H25 UNL     1       1.785  -1.071   1.116  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.936   0.017   3.342  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.769   1.682   2.593  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.413   0.926   3.399  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.162  -0.637   2.437  1.00  0.00           H  
HETATM   72  H30 UNL     1      -0.043   0.694   0.368  1.00  0.00           H  
HETATM   73  H31 UNL     1      -0.187   2.216   1.269  1.00  0.00           H  
HETATM   74  H32 UNL     1      -4.216  -0.683  -0.507  1.00  0.00           H  
HETATM   75  H33 UNL     1      -4.453  -0.216   1.181  1.00  0.00           H  
HETATM   76  H34 UNL     1      -4.317   2.284   0.454  1.00  0.00           H  
HETATM   77  H35 UNL     1      -3.259   1.202  -1.675  1.00  0.00           H  
HETATM   78  H36 UNL     1      -6.499   0.998   0.633  1.00  0.00           H  
HETATM   79  H37 UNL     1      -6.295   0.599  -1.109  1.00  0.00           H  
HETATM   80  H38 UNL     1      -8.178   3.967   1.013  1.00  0.00           H  
HETATM   81  H39 UNL     1      -8.891   1.073   0.734  1.00  0.00           H  
HETATM   82  H40 UNL     1     -11.114   1.858  -0.061  1.00  0.00           H  
HETATM   83  H41 UNL     1     -12.237   0.478   1.308  1.00  0.00           H  
HETATM   84  H42 UNL     1     -12.661   0.319  -1.116  1.00  0.00           H  
HETATM   85  H43 UNL     1     -11.673   1.523  -2.559  1.00  0.00           H  
HETATM   86  H44 UNL     1     -11.048  -1.705  -2.254  1.00  0.00           H  
HETATM   87  H45 UNL     1     -12.613  -1.745   0.119  1.00  0.00           H  
HETATM   88  H46 UNL     1     -10.646  -1.912   0.707  1.00  0.00           H  
HETATM   89  H47 UNL     1      -8.766  -3.105  -0.722  1.00  0.00           H  
HETATM   90  H48 UNL     1      -8.351  -1.163   0.518  1.00  0.00           H  
HETATM   91  H49 UNL     1      -8.893  -0.846  -2.307  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7    7   54
CONECT    7    8   55
CONECT    8    9   56   57
CONECT    9   10   10   58
CONECT   10   11   59
CONECT   11   12   60   61
CONECT   12   13   13   62
CONECT   13   14   63
CONECT   14   15   64   65
CONECT   15   16   16   66
CONECT   16   17   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   74   75
CONECT   24   25   26   76
CONECT   25   77
CONECT   26   27   78   79
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   80
CONECT   31   32
CONECT   32   33   41   81
CONECT   33   34   35   82
CONECT   34   83
CONECT   35   36   37   84
CONECT   36   85
CONECT   37   38   39   86
CONECT   38   87
CONECT   39   40   41   88
CONECT   40   89
CONECT   41   42   90
CONECT   42   91
END
Download

SMILES for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Download

INCHI for HMDB0061690 (LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0))

InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27-,28-,29-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)ChEBI
1-ArachidonoylglycerophosphoinositolChEBI
PI(20:4(5Z,8Z,11Z,14Z)/0:0)ChEBI
1-Arachidonoyl-gpiHMDB
1-Arachidonoyl-glycero-3-phospho-(1'-myo-inositol)HMDB
1-Arachidonoyl-glycero-3-phospho-(1’-myo-inositol)HMDB
1-Arachidonoyl-lysophosphatidylinositolHMDB
GPI(20:4(5Z,8Z,11Z,14Z))HMDB
GPI(20:4(5Z,8Z,11Z,14Z)/0:0)HMDB
GPI(20:4)HMDB
GPI(20:4n6)HMDB
GPI(20:4n6/0:0)HMDB
GPI(20:4W6)HMDB
GPI(20:4W6/0:0)HMDB
LPI(20:4(5Z,8Z,11Z,14Z))HMDB
LPI(20:4(5Z,8Z,11Z,14Z)/0:0)HMDB
LPI(20:4)HMDB
LPI(20:4n6)HMDB
LPI(20:4n6/0:0)HMDB
LPI(20:4W6)HMDB
LPI(20:4W6/0:0)HMDB
LysoPI(20:4(5Z,8Z,11Z,14Z))HMDB
LysoPI(20:4)HMDB
LysoPI(20:4n6)HMDB
LysoPI(20:4n6/0:0)HMDB
LysoPI(20:4W6)HMDB
LysoPI(20:4W6/0:0)HMDB
Lysophosphatidylinositol(20:4(5Z,8Z,11Z,14Z))HMDB
Lysophosphatidylinositol(20:4(5Z,8Z,11Z,14Z)/0:0)HMDB
Lysophosphatidylinositol(20:4)HMDB
Lysophosphatidylinositol(20:4n6)HMDB
Lysophosphatidylinositol(20:4n6/0:0)HMDB
Lysophosphatidylinositol(20:4W6)HMDB
Lysophosphatidylinositol(20:4W6/0:0)HMDB
1-Arachidonoyl-sn-glycero-3-phospho-D-myo-inositolHMDB
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)HMDB
Chemical FormulaC29H49O12P
Average Molecular Weight620.6659
Monoisotopic Molecular Weight620.296163544
IUPAC Name[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
CAS Registry Number1246430-04-5
SMILES
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27-,28-,29-/m1/s1
InChI KeyLXUGKKVCSTYZFK-HYNUQJCBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-acyl-sn-glycerol-3-phosphoinositols. These are glycerophosphoinositols where the glycerol is acylated only at position O-1 with a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositols
Direct Parent1-acyl-sn-glycerol-3-phosphoinositols
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol-3-phosphoinositol
  • Inositol phosphate
  • Dialkyl phosphate
  • Cyclohexanol
  • Fatty acid ester
  • Cyclitol or derivatives
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
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
Water Solubility0.036 g/LALOGPS
logP3.41ALOGPS
logP2.4ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.44 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity159.85 m³·mol⁻¹ChemAxon
Polarizability64.86 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
DeepCCS[M+H]+232.7830932474
DeepCCS[M-H]-230.88430932474
DeepCCS[M-2H]-264.85230932474
DeepCCS[M+Na]+238.81330932474
AllCCS[M+H]+246.132859911
AllCCS[M+H-H2O]+245.232859911
AllCCS[M+NH4]+246.932859911
AllCCS[M+Na]+247.132859911
AllCCS[M-H]-244.732859911
AllCCS[M+Na-2H]-249.632859911
AllCCS[M+HCOO]-255.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.6.61 minutes32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 7.25 minutes32390414
Predicted by Siyang on May 30, 202218.3499 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.65 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3101.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid208.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid173.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid207.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid253.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid783.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid596.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)398.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1494.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid709.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1536.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid519.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid399.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate440.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA112.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O4647.5Standard polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O4076.1Standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O4658.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #1CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4612.1Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #2CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O4531.7Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #3CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O4529.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #4CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O4531.4Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #5CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O4529.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #6CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C4531.7Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TMS,isomer #7CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4604.5Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #1CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4467.9Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #10CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C4419.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #11CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4458.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #12CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O4417.7Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #13CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O4425.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #14CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C4435.1Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #15CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4459.9Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #16CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C4415.2Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #17CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O4417.7Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #18CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C4462.4Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #19CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4418.0Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #2CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4467.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #20CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4459.9Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #21CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4458.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #3CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C4469.8Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #4CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4467.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #5CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4467.8Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #6CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4515.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #7CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O4418.0Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #8CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C4415.2Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TMS,isomer #9CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O4435.2Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #1CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4349.2Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #10CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4348.4Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #11CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C4353.3Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #12CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4399.7Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #13CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4349.2Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #14CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4398.0Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #15CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C4396.2Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #16CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4305.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #17CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O4312.7Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #18CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C4310.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #19CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C4343.7Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #2CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4348.4Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #20CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C4307.2Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #21CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C4309.0Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #22CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4345.4Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #23CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4310.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #24CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4361.1Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #25CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4345.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #26CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C4309.0Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #27CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O4313.8Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #28CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4351.9Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #29CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4312.7Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #3CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4363.3Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #30CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4356.5Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #31CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4361.1Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #32CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C4305.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #33CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4345.4Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #34CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C4351.9Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #35CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4343.7Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #4CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4351.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #5CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4396.2Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #6CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4353.3Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #7CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C4357.4Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #8CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C4363.3Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),3TMS,isomer #9CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C)O[Si](C)(C)C4398.1Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #1CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4821.7Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #2CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O4748.8Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #3CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O4740.4Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #4CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4744.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #5CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4740.5Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #6CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4748.8Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),1TBDMS,isomer #7CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4814.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #1CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4873.4Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #10CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4826.5Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #11CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4867.0Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #12CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4813.5Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #13CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4815.0Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #14CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4838.1Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #15CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4859.0Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #16CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4816.3Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #17CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4813.5Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #18CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4867.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #19CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4819.3Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #2CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4862.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #20CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)O[Si](C)(C)C(C)(C)C4859.0Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #21CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4867.0Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #3CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C4873.5Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #4CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)O[Si](C)(C)C(C)(C)C4862.6Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #5CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4873.5Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #6CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4926.2Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #7CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O4819.3Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #8CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4816.3Semi standard non polar33892256
LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0),2TBDMS,isomer #9CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4838.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (Non-derivatized) - 70eV, Positivesplash10-114i-4394332000-963f8604b130c859e1052017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-6292026000-b4a12c27a9ecdfc43f6b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 10V, Positive-QTOFsplash10-0odr-1479308000-0a9eff06b41d9339340b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 20V, Positive-QTOFsplash10-05n0-2295001000-1c172b906c5370c65d0f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 40V, Positive-QTOFsplash10-08fs-7962000000-61fa6801db1783185bfe2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 10V, Negative-QTOFsplash10-0uy0-0079116000-97490d18ac7ea4a856222017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 20V, Negative-QTOFsplash10-0zi9-5298001000-e7f90cc393e81a0969f52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 40V, Negative-QTOFsplash10-004i-9021000000-f14f8fff63fd5515620f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 10V, Negative-QTOFsplash10-014i-0000009000-8aab9b7bfb0c6c0075422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 20V, Negative-QTOFsplash10-014i-0000009000-8aab9b7bfb0c6c0075422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPI(20:4(5Z,8Z,11Z,14Z)/0:0) 40V, Negative-QTOFsplash10-0uxr-0339103000-3f30c6b537d6f4f010b32021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
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 ID83053
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
  7. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.