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Showing metabocard for PIP(18:0/20:3(5Z,8Z,11Z)) (HMDB0009954)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (80) Show 80 proteinsXML
enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 02:02:37 UTC
Update Date2022-11-30 19:03:44 UTC
HMDB IDHMDB0009954
Secondary Accession Numbers
  • HMDB09954
Metabolite Identification
Common NamePIP(18:0/20:3(5Z,8Z,11Z))
DescriptionPIP(18:0/20:3(5Z,8Z,11Z)) is a phosphatidylinositol phosphate. 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. Phosphatidylinositols phosphates can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 18 and 20 carbons are the most common. PIP(18:0/20:3(5Z,8Z,11Z)), in particular, consists of one chain of stearic acid at the C-1 position and one chain of mead acid at the C-2 position. The stearic acid moiety is derived from animal fats, coco butter and sesame oil, while the mead acid moiety is derived from fish oils, liver and kidney. 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. Phosphatidylinositols phosphates are usually present at low levels only in tissues, typically at about 1 to 3% of the concentration of phosphatidylinositol.
Structure
Data?1582752767
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009954 (PIP(18:0/20:3(5Z,8Z,11Z)))


  Mrv0541 02241200132D          

 72 72  0  0  1  0            999 V2000
   16.7293   -8.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3779   -8.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0264   -8.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6750   -8.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3235   -8.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5754   -9.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5938   -9.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0808   -8.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0808   -7.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9268   -9.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9267  -10.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2421   -8.0673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.9671   -6.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7695   -7.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8369   -6.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0794   -8.1300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2870   -7.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6051   -7.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3168   -7.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7178   -7.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4821   -7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3794   -6.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2923   -6.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4644   -8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7507   -8.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0371   -8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1780   -8.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8915   -8.1006    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3036   -8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4796   -7.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2173   -9.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1528   -8.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7939   -8.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7926   -8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -8.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -9.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4705   -9.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 70  1  0  0  0  0
M  END
Download

3D MOL for HMDB0009954 (PIP(18:0/20:3(5Z,8Z,11Z)))

HMDB0009954
     RDKit          3D
PIP(18:0/20:3(5Z,8Z,11Z))
162162  0  0  0  0  0  0  0  0999 V2000
   -2.6952   11.4516    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   10.0100    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    9.5286    2.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    8.0851    3.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    7.5213    3.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    7.6157    2.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    7.0595    3.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    5.5795    3.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    4.8885    2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    4.0678    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    3.6933    3.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    2.2240    3.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    1.3447    3.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    1.4808    2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    2.7111    2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    3.1321    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    2.3677    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    1.9662   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    1.2425   -1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    0.0313   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -0.4698   -2.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -0.5827   -0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -1.7390   -0.6579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4574   -1.4192   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -0.3559   -0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.1138   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3584    1.3368   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    0.2392   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4224   -1.2357   -4.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8692   -3.7911   -4.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052   -2.8872   -6.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1048    0.4796   -2.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1824   -6.9966    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1430   -4.8606   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4108   -4.1617   -3.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
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Download

3D SDF for HMDB0009954 (PIP(18:0/20:3(5Z,8Z,11Z)))


  Mrv0541 02241200132D          

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M  END
> <DATABASE_ID>
HMDB0009954

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H92O18P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(53)66-42(40-64-43(52)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-63-37-41(51)38-65-70(61,62)68-50-47(56)45(54)46(55)49(48(50)57)67-69(58,59)60/h17,19,22,24,28,30,41-42,45-51,54-57H,3-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b19-17-,24-22-,30-28-/t41-,42+,45?,46?,47?,48?,49-,50+/m1/s1

> <INCHI_KEY>
SXRFZGSZAMPCNU-ACKMREAHSA-N

> <FORMULA>
C50H92O18P2

> <MOLECULAR_WEIGHT>
1043.2022

> <EXACT_MASS>
1042.575889164

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
117.34158369379065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
9.774826428333334

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.916888817221567

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.075730397895427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393260489050557

> <JCHEM_POLAR_SURFACE_AREA>
285.5

> <JCHEM_REFRACTIVITY>
269.4025

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-hydroxy-3-[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propoxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009954 (PIP(18:0/20:3(5Z,8Z,11Z)))

HMDB0009954
     RDKit          3D
PIP(18:0/20:3(5Z,8Z,11Z))
162162  0  0  0  0  0  0  0  0999 V2000
   -2.6952   11.4516    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   10.0100    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    9.5286    2.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    8.0851    3.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    7.5213    3.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    7.6157    2.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    7.0595    3.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    5.5795    3.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    4.8885    2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    4.0678    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    3.6933    3.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    2.2240    3.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5247    0.9604   -4.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8265    1.0140   -6.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -0.4636   -4.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4224   -1.2357   -4.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709   -2.5716   -5.4495 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8692   -3.7911   -4.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052   -2.8872   -6.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703   -2.3344   -6.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -0.3563   -2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    0.4796   -2.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -2.9063   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -2.6821    1.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -3.7400    2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -4.8206    1.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866   -3.5525    3.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -4.5991    4.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -6.0124    4.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -6.9602    5.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -6.9823    5.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -7.4044    4.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -6.7428    2.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -7.4496    2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -6.9966    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -7.2038   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -6.7797   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -5.3354   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -4.8606   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -5.0488   -4.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -4.4872   -4.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4108   -4.1617   -3.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8542   -7.6023    6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -5.9343    5.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -7.3959    4.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -8.5272    3.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -5.6690    2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -6.9838    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -7.3333    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428   -8.5400    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -5.9223    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -7.5185    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -8.3151   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -6.6650    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -7.0835   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -7.4280   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -4.6782   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -5.2299   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -5.3204   -3.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -3.7719   -2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -4.6103   -5.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -6.1482   -4.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -3.3640   -4.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -4.7260   -5.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -4.7983   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   -6.0371   -3.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -4.7604   -4.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   -3.2162   -4.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -3.8323   -2.7620 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
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 70162  1  0
M  END
Download

PDB for HMDB0009954 (PIP(18:0/20:3(5Z,8Z,11Z)))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      31.228 -15.890   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      32.439 -15.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.649 -15.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.860 -15.191   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      36.071 -15.890   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.807 -17.187   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      34.708 -17.212   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      30.017 -15.191   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      30.017 -13.793   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      31.597 -17.886   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      31.597 -19.284   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      45.252 -15.059   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.605 -12.841   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.970 -13.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.962 -12.822   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.548 -15.176   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.202 -14.255   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      44.063 -14.352   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      45.391 -13.532   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      51.740 -14.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      53.167 -13.512   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      51.108 -12.201   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      47.212 -11.941   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      40.067 -15.121   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.735 -15.890   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.403 -15.121   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      41.399 -15.890   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      42.731 -15.121   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      43.500 -16.453   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      41.962 -13.789   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      38.029 -17.229   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      39.606 -17.118   0.000  0.00  0.00           H+0
HETATM   33  P   UNK     0      54.282 -14.470   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      54.857 -12.874   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      53.113 -16.158   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      56.285 -14.934   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.015 -15.191   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.349 -15.961   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.683 -15.191   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.016 -15.961   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.350 -15.191   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.684 -15.961   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.013 -15.191   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.347 -15.961   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.681 -15.191   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.014 -15.961   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.348 -15.191   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.682 -15.961   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.680 -15.961   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.346 -15.191   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.012 -15.961   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.679 -15.191   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.345 -15.961   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.331 -17.268   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.183 -18.008   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.030 -17.446   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.900 -18.098   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.052 -17.403   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.334 -18.144   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.617 -17.403   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.900 -18.144   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.952 -17.536   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.926 -18.099   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.004 -18.009   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.483 -17.886   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      24.323 -17.886   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.848 -18.235   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.525 -17.608   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.969 -18.440   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      30.068 -17.004   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      28.540 -17.886   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      27.012 -17.004   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6    7                                             
CONECT    4    3    5                                                       
CONECT    5    4   26                                                       
CONECT    6    3   10                                                       
CONECT    7    3                                                            
CONECT    8    9    1   42                                                  
CONECT    9    8                                                            
CONECT   10    6   11   70                                                  
CONECT   11   10                                                            
CONECT   12   13   17   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   12   23                                                  
CONECT   18   12   28                                                       
CONECT   19   13                                                            
CONECT   20   16   33                                                       
CONECT   21   15                                                            
CONECT   22   14                                                            
CONECT   23   17                                                            
CONECT   24   25   27                                                       
CONECT   25   24   26   31   32                                             
CONECT   26   25    5                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29   30   18                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25                                                            
CONECT   32   25                                                            
CONECT   33   20   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   38   48                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    8                                                       
CONECT   43   44   49                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   37                                                       
CONECT   49   43   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   55   66                                                       
CONECT   55   54   64                                                       
CONECT   56   57   64                                                       
CONECT   57   56   63                                                       
CONECT   58   59   67                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   57                                                       
CONECT   64   56   55                                                       
CONECT   65   66   72                                                       
CONECT   66   54   65                                                       
CONECT   67   58   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   71   10                                                       
CONECT   71   70   72                                                       
CONECT   72   71   65                                                       
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END
Download

3D PDB for HMDB0009954 (PIP(18:0/20:3(5Z,8Z,11Z)))

COMPND    HMDB0009954
HETATM    1  C1  UNL     1      -2.695  11.452   1.574  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.924  10.010   1.955  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.657   9.529   2.680  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.892   8.085   3.032  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.711   7.521   3.780  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.534   7.616   2.944  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.719   7.059   3.631  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.638   5.579   3.942  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.484   4.889   2.649  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.540   4.068   2.333  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.576   3.693   3.305  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.390   2.224   3.453  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.295   1.345   3.200  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.669   1.481   2.739  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.339   2.711   2.539  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.820   3.132   1.400  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.720   2.368   0.166  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.067   1.966  -0.404  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.881   1.242  -1.699  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.075   0.031  -1.650  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.776  -0.470  -2.794  1.00  0.00           O  
HETATM   22  O2  UNL     1      -3.632  -0.583  -0.513  1.00  0.00           O  
HETATM   23  C21 UNL     1      -2.845  -1.739  -0.658  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.457  -1.419  -0.085  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.902  -0.356  -0.817  1.00  0.00           O  
HETATM   26  C23 UNL     1       0.360  -0.114  -0.293  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.982   1.049  -1.075  1.00  0.00           C  
HETATM   28  O4  UNL     1       0.175   2.142  -0.906  1.00  0.00           O  
HETATM   29  C25 UNL     1       2.358   1.337  -0.540  1.00  0.00           C  
HETATM   30  O5  UNL     1       3.206   0.239  -0.709  1.00  0.00           O  
HETATM   31  P1  UNL     1       4.742   0.539  -0.121  1.00  0.00           P  
HETATM   32  O6  UNL     1       4.754   1.530   1.006  1.00  0.00           O  
HETATM   33  O7  UNL     1       5.462  -0.886   0.471  1.00  0.00           O  
HETATM   34  O8  UNL     1       5.762   1.106  -1.371  1.00  0.00           O  
HETATM   35  C26 UNL     1       5.740   0.227  -2.466  1.00  0.00           C  
HETATM   36  C27 UNL     1       5.221   0.952  -3.703  1.00  0.00           C  
HETATM   37  O9  UNL     1       4.220   1.880  -3.345  1.00  0.00           O  
HETATM   38  C28 UNL     1       6.312   1.768  -4.352  1.00  0.00           C  
HETATM   39  O10 UNL     1       5.792   2.328  -5.504  1.00  0.00           O  
HETATM   40  C29 UNL     1       7.525   0.960  -4.713  1.00  0.00           C  
HETATM   41  O11 UNL     1       7.827   1.014  -6.074  1.00  0.00           O  
HETATM   42  C30 UNL     1       7.302  -0.464  -4.224  1.00  0.00           C  
HETATM   43  O12 UNL     1       8.422  -1.236  -4.519  1.00  0.00           O  
HETATM   44  P2  UNL     1       7.971  -2.572  -5.450  1.00  0.00           P  
HETATM   45  O13 UNL     1       7.869  -3.791  -4.562  1.00  0.00           O  
HETATM   46  O14 UNL     1       9.105  -2.887  -6.661  1.00  0.00           O  
HETATM   47  O15 UNL     1       6.470  -2.334  -6.187  1.00  0.00           O  
HETATM   48  C31 UNL     1       7.099  -0.356  -2.720  1.00  0.00           C  
HETATM   49  O16 UNL     1       8.105   0.480  -2.196  1.00  0.00           O  
HETATM   50  C32 UNL     1      -3.448  -2.906  -0.010  1.00  0.00           C  
HETATM   51  O17 UNL     1      -3.660  -2.682   1.383  1.00  0.00           O  
HETATM   52  C33 UNL     1      -4.145  -3.740   2.163  1.00  0.00           C  
HETATM   53  O18 UNL     1      -4.340  -4.821   1.529  1.00  0.00           O  
HETATM   54  C34 UNL     1      -4.387  -3.553   3.588  1.00  0.00           C  
HETATM   55  C35 UNL     1      -3.777  -4.599   4.444  1.00  0.00           C  
HETATM   56  C36 UNL     1      -4.197  -6.012   4.162  1.00  0.00           C  
HETATM   57  C37 UNL     1      -3.565  -6.960   5.136  1.00  0.00           C  
HETATM   58  C38 UNL     1      -2.105  -6.982   5.236  1.00  0.00           C  
HETATM   59  C39 UNL     1      -1.235  -7.404   4.164  1.00  0.00           C  
HETATM   60  C40 UNL     1      -1.209  -6.743   2.824  1.00  0.00           C  
HETATM   61  C41 UNL     1      -0.068  -7.450   2.077  1.00  0.00           C  
HETATM   62  C42 UNL     1       0.182  -6.997   0.701  1.00  0.00           C  
HETATM   63  C43 UNL     1      -0.964  -7.204  -0.237  1.00  0.00           C  
HETATM   64  C44 UNL     1      -0.606  -6.780  -1.643  1.00  0.00           C  
HETATM   65  C45 UNL     1      -0.258  -5.335  -1.739  1.00  0.00           C  
HETATM   66  C46 UNL     1       0.143  -4.861  -3.088  1.00  0.00           C  
HETATM   67  C47 UNL     1      -0.747  -5.049  -4.237  1.00  0.00           C  
HETATM   68  C48 UNL     1      -2.098  -4.487  -4.285  1.00  0.00           C  
HETATM   69  C49 UNL     1      -3.124  -4.950  -3.327  1.00  0.00           C  
HETATM   70  C50 UNL     1      -4.411  -4.162  -3.663  1.00  0.00           C  
HETATM   71  H1  UNL     1      -2.795  11.567   0.475  1.00  0.00           H  
HETATM   72  H2  UNL     1      -1.724  11.823   1.943  1.00  0.00           H  
HETATM   73  H3  UNL     1      -3.462  12.082   2.056  1.00  0.00           H  
HETATM   74  H4  UNL     1      -3.765   9.943   2.680  1.00  0.00           H  
HETATM   75  H5  UNL     1      -3.127   9.358   1.106  1.00  0.00           H  
HETATM   76  H6  UNL     1      -1.474  10.130   3.569  1.00  0.00           H  
HETATM   77  H7  UNL     1      -0.802   9.637   1.959  1.00  0.00           H  
HETATM   78  H8  UNL     1      -2.076   7.486   2.104  1.00  0.00           H  
HETATM   79  H9  UNL     1      -2.826   7.966   3.641  1.00  0.00           H  
HETATM   80  H10 UNL     1      -0.953   6.481   4.063  1.00  0.00           H  
HETATM   81  H11 UNL     1      -0.543   8.124   4.725  1.00  0.00           H  
HETATM   82  H12 UNL     1       0.701   8.690   2.690  1.00  0.00           H  
HETATM   83  H13 UNL     1       0.341   7.058   1.985  1.00  0.00           H  
HETATM   84  H14 UNL     1       2.623   7.276   2.991  1.00  0.00           H  
HETATM   85  H15 UNL     1       1.932   7.647   4.575  1.00  0.00           H  
HETATM   86  H16 UNL     1       0.900   5.350   4.686  1.00  0.00           H  
HETATM   87  H17 UNL     1       2.690   5.309   4.294  1.00  0.00           H  
HETATM   88  H18 UNL     1       2.262   5.102   1.876  1.00  0.00           H  
HETATM   89  H19 UNL     1       0.519   3.619   1.352  1.00  0.00           H  
HETATM   90  H20 UNL     1      -1.461   4.027   2.794  1.00  0.00           H  
HETATM   91  H21 UNL     1      -0.464   4.208   4.253  1.00  0.00           H  
HETATM   92  H22 UNL     1       0.617   1.875   3.813  1.00  0.00           H  
HETATM   93  H23 UNL     1      -0.939   0.266   3.374  1.00  0.00           H  
HETATM   94  H24 UNL     1      -3.283   0.932   3.574  1.00  0.00           H  
HETATM   95  H25 UNL     1      -2.851   0.720   1.903  1.00  0.00           H  
HETATM   96  H26 UNL     1      -3.512   3.375   3.409  1.00  0.00           H  
HETATM   97  H27 UNL     1      -4.335   4.119   1.333  1.00  0.00           H  
HETATM   98  H28 UNL     1      -3.319   3.109  -0.607  1.00  0.00           H  
HETATM   99  H29 UNL     1      -3.025   1.544   0.115  1.00  0.00           H  
HETATM  100  H30 UNL     1      -5.573   1.318   0.364  1.00  0.00           H  
HETATM  101  H31 UNL     1      -5.707   2.866  -0.523  1.00  0.00           H  
HETATM  102  H32 UNL     1      -5.896   0.983  -2.097  1.00  0.00           H  
HETATM  103  H33 UNL     1      -4.413   1.913  -2.465  1.00  0.00           H  
HETATM  104  H34 UNL     1      -2.709  -1.991  -1.758  1.00  0.00           H  
HETATM  105  H35 UNL     1      -0.842  -2.331  -0.246  1.00  0.00           H  
HETATM  106  H36 UNL     1      -1.534  -1.212   0.982  1.00  0.00           H  
HETATM  107  H37 UNL     1       0.940  -1.043  -0.442  1.00  0.00           H  
HETATM  108  H38 UNL     1       0.276   0.204   0.742  1.00  0.00           H  
HETATM  109  H39 UNL     1       1.012   0.741  -2.153  1.00  0.00           H  
HETATM  110  H40 UNL     1      -0.717   1.936  -0.515  1.00  0.00           H  
HETATM  111  H41 UNL     1       2.757   2.238  -1.046  1.00  0.00           H  
HETATM  112  H42 UNL     1       2.305   1.541   0.547  1.00  0.00           H  
HETATM  113  H43 UNL     1       5.253  -1.030   1.419  1.00  0.00           H  
HETATM  114  H44 UNL     1       5.047  -0.612  -2.216  1.00  0.00           H  
HETATM  115  H45 UNL     1       4.798   0.251  -4.451  1.00  0.00           H  
HETATM  116  H46 UNL     1       3.335   1.413  -3.355  1.00  0.00           H  
HETATM  117  H47 UNL     1       6.579   2.585  -3.630  1.00  0.00           H  
HETATM  118  H48 UNL     1       4.794   2.306  -5.491  1.00  0.00           H  
HETATM  119  H49 UNL     1       8.394   1.344  -4.158  1.00  0.00           H  
HETATM  120  H50 UNL     1       7.014   1.191  -6.593  1.00  0.00           H  
HETATM  121  H51 UNL     1       6.428  -0.939  -4.686  1.00  0.00           H  
HETATM  122  H52 UNL     1       9.236  -2.084  -7.217  1.00  0.00           H  
HETATM  123  H53 UNL     1       5.771  -2.882  -5.744  1.00  0.00           H  
HETATM  124  H54 UNL     1       7.199  -1.380  -2.274  1.00  0.00           H  
HETATM  125  H55 UNL     1       8.079   0.395  -1.206  1.00  0.00           H  
HETATM  126  H56 UNL     1      -2.873  -3.850  -0.151  1.00  0.00           H  
HETATM  127  H57 UNL     1      -4.453  -3.094  -0.442  1.00  0.00           H  
HETATM  128  H58 UNL     1      -5.483  -3.411   3.820  1.00  0.00           H  
HETATM  129  H59 UNL     1      -3.937  -2.552   3.867  1.00  0.00           H  
HETATM  130  H60 UNL     1      -4.076  -4.375   5.516  1.00  0.00           H  
HETATM  131  H61 UNL     1      -2.665  -4.561   4.437  1.00  0.00           H  
HETATM  132  H62 UNL     1      -4.059  -6.357   3.147  1.00  0.00           H  
HETATM  133  H63 UNL     1      -5.325  -6.106   4.367  1.00  0.00           H  
HETATM  134  H64 UNL     1      -4.046  -6.764   6.139  1.00  0.00           H  
HETATM  135  H65 UNL     1      -3.946  -7.997   4.822  1.00  0.00           H  
HETATM  136  H66 UNL     1      -1.854  -7.602   6.189  1.00  0.00           H  
HETATM  137  H67 UNL     1      -1.788  -5.934   5.635  1.00  0.00           H  
HETATM  138  H68 UNL     1      -0.161  -7.396   4.584  1.00  0.00           H  
HETATM  139  H69 UNL     1      -1.423  -8.527   3.994  1.00  0.00           H  
HETATM  140  H70 UNL     1      -1.011  -5.669   2.950  1.00  0.00           H  
HETATM  141  H71 UNL     1      -2.142  -6.984   2.265  1.00  0.00           H  
HETATM  142  H72 UNL     1       0.826  -7.333   2.730  1.00  0.00           H  
HETATM  143  H73 UNL     1      -0.343  -8.540   2.100  1.00  0.00           H  
HETATM  144  H74 UNL     1       0.491  -5.922   0.753  1.00  0.00           H  
HETATM  145  H75 UNL     1       1.088  -7.519   0.317  1.00  0.00           H  
HETATM  146  H76 UNL     1      -1.156  -8.315  -0.276  1.00  0.00           H  
HETATM  147  H77 UNL     1      -1.860  -6.665   0.160  1.00  0.00           H  
HETATM  148  H78 UNL     1      -1.426  -7.083  -2.324  1.00  0.00           H  
HETATM  149  H79 UNL     1       0.275  -7.428  -1.926  1.00  0.00           H  
HETATM  150  H80 UNL     1      -0.974  -4.678  -1.258  1.00  0.00           H  
HETATM  151  H81 UNL     1       0.695  -5.230  -1.099  1.00  0.00           H  
HETATM  152  H82 UNL     1       1.176  -5.320  -3.280  1.00  0.00           H  
HETATM  153  H83 UNL     1       0.416  -3.772  -2.962  1.00  0.00           H  
HETATM  154  H84 UNL     1      -0.189  -4.610  -5.142  1.00  0.00           H  
HETATM  155  H85 UNL     1      -0.791  -6.148  -4.561  1.00  0.00           H  
HETATM  156  H86 UNL     1      -2.119  -3.364  -4.283  1.00  0.00           H  
HETATM  157  H87 UNL     1      -2.512  -4.726  -5.324  1.00  0.00           H  
HETATM  158  H88 UNL     1      -2.976  -4.798  -2.274  1.00  0.00           H  
HETATM  159  H89 UNL     1      -3.399  -6.037  -3.527  1.00  0.00           H  
HETATM  160  H90 UNL     1      -5.024  -4.760  -4.363  1.00  0.00           H  
HETATM  161  H91 UNL     1      -4.143  -3.216  -4.215  1.00  0.00           H  
HETATM  162  H92 UNL     1      -4.935  -3.832  -2.762  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4   76   77
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7   82   83
CONECT    7    8   84   85
CONECT    8    9   86   87
CONECT    9   10   10   88
CONECT   10   11   89
CONECT   11   12   90   91
CONECT   12   13   13   92
CONECT   13   14   93
CONECT   14   15   94   95
CONECT   15   16   16   96
CONECT   16   17   97
CONECT   17   18   98   99
CONECT   18   19  100  101
CONECT   19   20  102  103
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   50  104
CONECT   24   25  105  106
CONECT   25   26
CONECT   26   27  107  108
CONECT   27   28   29  109
CONECT   28  110
CONECT   29   30  111  112
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  113
CONECT   34   35
CONECT   35   36   48  114
CONECT   36   37   38  115
CONECT   37  116
CONECT   38   39   40  117
CONECT   39  118
CONECT   40   41   42  119
CONECT   41  120
CONECT   42   43   48  121
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  122
CONECT   47  123
CONECT   48   49  124
CONECT   49  125
CONECT   50   51  126  127
CONECT   51   52
CONECT   52   53   53   54
CONECT   54   55  128  129
CONECT   55   56  130  131
CONECT   56   57  132  133
CONECT   57   58  134  135
CONECT   58   59  136  137
CONECT   59   60  138  139
CONECT   60   61  140  141
CONECT   61   62  142  143
CONECT   62   63  144  145
CONECT   63   64  146  147
CONECT   64   65  148  149
CONECT   65   66  150  151
CONECT   66   67  152  153
CONECT   67   68  154  155
CONECT   68   69  156  157
CONECT   69   70  158  159
CONECT   70  160  161  162
END
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SMILES for HMDB0009954 (PIP(18:0/20:3(5Z,8Z,11Z)))

CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COC[C@](O)([H])COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
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INCHI for HMDB0009954 (PIP(18:0/20:3(5Z,8Z,11Z)))

InChI=1S/C50H92O18P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(53)66-42(40-64-43(52)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-63-37-41(51)38-65-70(61,62)68-50-47(56)45(54)46(55)49(48(50)57)67-69(58,59)60/h17,19,22,24,28,30,41-42,45-51,54-57H,3-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b19-17-,24-22-,30-28-/t41-,42+,45?,46?,47?,48?,49-,50+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PIP[3'](18:0/20:3(5Z,8Z,11Z))HMDB
PIP(38:3)HMDB
Phosphatidylinositol phosphate(18:0/20:3)HMDB
Phosphatidylinositol phosphate(38:3)HMDB
1-Octadecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)HMDB
1-Stearoyl-2-meadoyl-sn-glycero-3-phosphoinositol-phosphateHMDB
1-Octadecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphoinositol-phosphateHMDB
PIP(18:0/20:3)HMDB
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonateHMDB
PIP(18:0/20:3(5Z,8Z,11Z))Lipid Annotator
Chemical FormulaC50H92O18P2
Average Molecular Weight1043.2022
Monoisotopic Molecular Weight1042.575889164
IUPAC Name{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-hydroxy-3-[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propoxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COC[C@](O)([H])COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C50H92O18P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(53)66-42(40-64-43(52)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-63-37-41(51)38-65-70(61,62)68-50-47(56)45(54)46(55)49(48(50)57)67-69(58,59)60/h17,19,22,24,28,30,41-42,45-51,54-57H,3-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b19-17-,24-22-,30-28-/t41-,42+,45?,46?,47?,48?,49-,50+/m1/s1
InChI KeySXRFZGSZAMPCNU-ACKMREAHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositol phosphates
Direct ParentGlycerophosphoinositol phosphates
Alternative Parents
Substituents
  • Glycerophosphoinositol phosphate
  • Monoalkylglycerophosphoinositol
  • Glycerophosphoinositol
  • Inositol phosphate
  • Alkyldiacylglycerol
  • Cyclohexanol
  • Fatty acid ester
  • Glycerol ether
  • Monoalkyl phosphate
  • Dialkyl phosphate
  • Glycerolipid
  • Alkyl phosphate
  • Cyclitol or derivatives
  • Fatty acyl
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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 Solubility0.0044 g/LALOGPS
logP6.7ALOGPS
logP9.77ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area285.5 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity269.4 m³·mol⁻¹ChemAxon
Polarizability117.34 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
DeepCCS[M+H]+310.12730932474
DeepCCS[M-H]-308.40330932474
DeepCCS[M-2H]-343.0630932474
DeepCCS[M+Na]+316.86930932474
AllCCS[M+H]+323.032859911
AllCCS[M+H-H2O]+323.532859911
AllCCS[M+NH4]+322.632859911
AllCCS[M+Na]+322.432859911
AllCCS[M-H]-319.632859911
AllCCS[M+Na-2H]-326.032859911
AllCCS[M+HCOO]-332.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 10V, Positive-QTOFsplash10-00n4-9081100701-7a1fa6c1258360f0c2e22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 20V, Positive-QTOFsplash10-002r-2093201400-9860f13bc976341c8aa92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 40V, Positive-QTOFsplash10-0002-6892303311-3b3277204f1e7494aba32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 10V, Negative-QTOFsplash10-05ql-6094000300-ce1f1a71a3fb11d5af7a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 20V, Negative-QTOFsplash10-0059-9083000100-21229f44b4512f8e59c52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 40V, Negative-QTOFsplash10-004i-9011000000-1e9b4eb9bdde466b52d02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 10V, Negative-QTOFsplash10-001i-2090200500-6a86448d79d034c24ea12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 20V, Negative-QTOFsplash10-0kx0-5097800100-b8fbb0c35bc3c3e59c422021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 40V, Negative-QTOFsplash10-05di-9231100000-ab51f55882437e33cd9d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 10V, Positive-QTOFsplash10-0006-9140000411-fde922b0015ebc38e2742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 20V, Positive-QTOFsplash10-0r0c-6292010410-6ec46b0b4a26d92a4b622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/20:3(5Z,8Z,11Z)) 40V, Positive-QTOFsplash10-074j-1912000138-d5757ed0db745aabb38c2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
  • Brain
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 Compound53480149
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

Only showing the first 10 proteins. There are 80 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB1
Uniprot ID:
Q9NQ66
Molecular weight:
138565.805
Enzyme Details
2. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:
PLCB4
Uniprot ID:
Q15147
Molecular weight:
136105.065
Enzyme Details
3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB2
Uniprot ID:
Q00722
Molecular weight:
134023.21
Enzyme Details
4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB3
Uniprot ID:
Q01970
Molecular weight:
138797.725
Enzyme Details
5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2
General function:
Involved in phosphoinositide phospholipase C activity
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. It is a crucial enzyme in transmembrane signaling.
Gene Name:
PLCG2
Uniprot ID:
P16885
Molecular weight:
147868.67
Enzyme Details
6. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1
General function:
Involved in calcium ion binding
Specific function:
Mediates the production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3). Plays an important role in the regulation of intracellular signaling cascades. Becomes activated in response to ligand-mediated activation of receptor-type tyrosine kinases, such as PDGFRA, PDGFRB, FGFR1, FGFR2, FGFR3 and FGFR4. Plays a role in actin reorganization and cell migration.
Gene Name:
PLCG1
Uniprot ID:
P19174
Molecular weight:
148658.92
Enzyme Details
7. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. Essential for trophoblast and placental development.
Gene Name:
PLCD1
Uniprot ID:
P51178
Molecular weight:
88134.23
Enzyme Details
8. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065

Only showing the first 10 proteins. There are 80 proteins in total.

Show all enzymes and transporters