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Showing metabocard for PIP(20:1(11Z)/18:2(9Z,12Z)) (HMDB0010001)

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enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 02:03:25 UTC
Update Date2022-11-30 19:03:45 UTC
HMDB IDHMDB0010001
Secondary Accession Numbers
  • HMDB10001
Metabolite Identification
Common NamePIP(20:1(11Z)/18:2(9Z,12Z))
DescriptionPIP(20:1(11Z)/18:2(9Z,12Z)) 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(20:1(11Z)/18:2(9Z,12Z)), in particular, consists of one chain of eicosenoic acid at the C-1 position and one chain of linoleic acid at the C-2 position. The eicosenoic acid moiety is derived from vegetable oils and cod oils, while the linoleic acid moiety is derived from seed oils. 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?1582752772
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010001 (PIP(20:1(11Z)/18:2(9Z,12Z)))


  Mrv0541 02241200172D          

 66 66  0  0  1  0            999 V2000
   16.0276   -5.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785   -4.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4784   -4.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2749   -5.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8674   -4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3406   -4.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2129   -4.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5938   -5.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1290   -5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7543   -5.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3359   -4.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3756   -5.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9190   -4.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8390   -4.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1333   -4.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7772   -4.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1940   -5.2885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.3605   -5.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9436   -4.9517    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8011   -5.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9563   -4.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7021   -5.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7294   -6.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0010001 (PIP(20:1(11Z)/18:2(9Z,12Z)))

HMDB0010001
     RDKit          3D
PIP(20:1(11Z)/18:2(9Z,12Z))
151151  0  0  0  0  0  0  0  0999 V2000
   -0.7870   -5.7696   -6.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -4.6146   -6.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -3.3417   -7.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -2.1717   -6.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -2.3194   -6.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -2.5242   -8.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -1.7393   -8.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -0.5046   -7.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -0.5444   -7.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -0.4528   -6.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -0.2961   -5.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    0.9991   -4.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    1.1791   -3.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.0976   -2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    0.2823   -1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    1.5397   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229    1.8253    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    1.9699    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    1.7851   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748    2.3254    1.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    2.4474    1.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4139    3.9266    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    4.3099    1.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    4.3989    2.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    4.1141    3.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    4.8118    1.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    6.1755    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8336    2.4125   -2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9609   -6.1083   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -4.8451   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    1.6257    2.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7959   -0.5518    6.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4068   -0.3939    8.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -0.4147    8.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.8188    8.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    1.4320    9.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.8643    7.9156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1066    1.5442    7.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559    2.7077    7.7401 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0472    2.1144    8.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    4.1369    8.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    3.0103    6.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    1.8661    6.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    3.0401    6.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -5.4878   -7.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -6.6627   -7.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -6.1140   -6.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -4.8940   -6.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -4.4878   -5.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -3.5021   -8.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -3.1148   -7.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -1.2150   -7.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -2.0733   -5.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -3.2838   -6.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -1.5445   -6.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -3.4140   -8.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -1.9796   -9.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    0.3222   -8.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.2182   -7.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -0.6580   -8.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -0.4961   -6.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -0.3262   -5.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0010001 (PIP(20:1(11Z)/18:2(9Z,12Z)))


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M  END
> <DATABASE_ID>
HMDB0010001

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H86O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h12,14,17-19,21,39,42-47,50-53H,3-11,13,15-16,20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12-,19-17-,21-18-/t39-,42?,43?,44?,45?,46-,47+/m1/s1

> <INCHI_KEY>
QEHYUFJYOPLPRA-OHOZBTRQSA-N

> <FORMULA>
C47H86O16P2

> <MOLECULAR_WEIGHT>
969.1237

> <EXACT_MASS>
968.539109728

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
108.83129917626162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
10.452136878666668

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982543264

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
252.3965

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0010001 (PIP(20:1(11Z)/18:2(9Z,12Z)))

HMDB0010001
     RDKit          3D
PIP(20:1(11Z)/18:2(9Z,12Z))
151151  0  0  0  0  0  0  0  0999 V2000
   -0.7870   -5.7696   -6.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -4.6146   -6.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -3.3417   -7.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -2.1717   -6.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -2.3194   -6.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -2.5242   -8.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -1.7393   -8.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -0.5046   -7.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -0.5444   -7.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -0.4528   -6.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -0.2961   -5.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    0.9991   -4.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    1.1791   -3.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.0976   -2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    0.2823   -1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    1.5397   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229    1.8253    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    1.9699    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    1.7851   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748    2.3254    1.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    2.4474    1.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4139    3.9266    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    4.3099    1.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    4.3989    2.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    4.1141    3.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    4.8118    1.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    6.1755    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    6.6309    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    6.1235   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    4.8366   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    3.5319   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    2.4125   -2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.1246   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -0.0425   -2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -1.3226   -1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -2.2857   -1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -2.2171   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -3.3144   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -4.6930   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -5.0420    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -5.0900    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -6.0849    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -6.1083   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -4.8451   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    1.6257    2.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    1.5726    2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    0.6755    3.4829 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6884    1.1809    3.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.9729    3.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    0.8051    5.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115    0.6386    5.9161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7959   -0.5518    6.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -0.9837    6.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.3939    8.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -0.4147    8.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.8188    8.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    1.4320    9.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.8643    7.9156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1066    1.5442    7.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559    2.7077    7.7401 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0472    2.1144    8.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    4.1369    8.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    3.0103    6.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    1.8661    6.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    3.0401    6.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -5.4878   -7.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -6.6627   -7.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -6.1140   -6.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -4.8940   -6.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -4.4878   -5.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -3.5021   -8.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -3.1148   -7.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -1.2150   -7.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -2.0733   -5.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -3.2838   -6.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -1.5445   -6.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -3.4140   -8.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -1.9796   -9.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    0.3222   -8.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.2182   -7.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -0.6580   -8.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -0.4961   -6.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -0.3262   -5.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399   -1.1231   -4.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954    1.0093   -4.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935    1.8087   -5.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    1.3487   -3.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    2.1464   -2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.0210   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -0.8725   -2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -0.5932   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    0.1319   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    2.4166   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.4657   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    2.7774    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    1.0328    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    2.1408    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    4.4583    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    4.3420    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    4.1004    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    4.8603    2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    6.2874    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    6.9510    2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    7.7842    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    6.7766    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    6.9001   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    6.3570   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    4.7302   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    4.8721   -2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    3.4832   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    3.2131   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3272   -3.2282   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -2.3466    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -1.2776   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -3.1980   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -3.1974   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -5.4364   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 60 63  1  0
 58 64  1  0
 64 65  1  0
 64 51  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  2 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  0
  4 74  1  0
  5 75  1  0
  5 76  1  0
  6 77  1  0
  7 78  1  0
  8 79  1  0
  8 80  1  0
  9 81  1  0
 10 82  1  0
 11 83  1  0
 11 84  1  0
 12 85  1  0
 12 86  1  0
 13 87  1  0
 13 88  1  0
 14 89  1  0
 14 90  1  0
 15 91  1  0
 15 92  1  0
 16 93  1  0
 16 94  1  0
 17 95  1  0
 17 96  1  0
 21 97  1  6
 22 98  1  0
 22 99  1  0
 26100  1  0
 26101  1  0
 27102  1  0
 27103  1  0
 28104  1  0
 28105  1  0
 29106  1  0
 29107  1  0
 30108  1  0
 30109  1  0
 31110  1  0
 31111  1  0
 32112  1  0
 32113  1  0
 33114  1  0
 33115  1  0
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 34117  1  0
 35118  1  0
 36119  1  0
 37120  1  0
 37121  1  0
 38122  1  0
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 39124  1  0
 39125  1  0
 40126  1  0
 40127  1  0
 41128  1  0
 41129  1  0
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 43132  1  0
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 44135  1  0
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 45138  1  0
 49139  1  0
 51140  1  6
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 54143  1  0
 55144  1  0
 56145  1  0
 57146  1  0
 58147  1  1
 62148  1  0
 63149  1  0
 64150  1  0
 65151  1  0
M  END
Download

PDB for HMDB0010001 (PIP(20:1(11Z)/18:2(9Z,12Z)))

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      29.918  -9.872   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      28.893  -9.280   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      28.893  -8.096   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      37.846 -10.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.952  -8.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.702  -9.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.331  -8.502   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.175 -10.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.441  -9.673   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      36.875  -9.752   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.960  -9.081   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      43.634  -9.939   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      44.649  -8.974   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      42.633  -7.994   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      39.449  -7.782   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      33.184  -9.243   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.095  -9.872   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.007  -9.243   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      34.273  -9.872   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      35.361  -9.243   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      35.095 -10.711   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      35.385  -7.775   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      31.177 -11.145   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      33.095 -11.252   0.000  0.00  0.00           H+0
HETATM   25  P   UNK     0      45.363 -10.546   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      45.363 -11.971   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      46.455  -9.666   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      46.576 -10.621   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      30.221 -11.698   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      30.220 -12.803   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      27.535 -10.064   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.819 -10.064   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.029  -9.280   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.387 -10.064   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.745  -9.280   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.103 -10.064   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.461  -9.280   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.671 -10.065   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.312  -9.280   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.648  -9.226   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.912  -9.956   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.177  -9.226   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.442  -9.956   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.706  -9.226   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.971  -9.956   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.142  -9.280   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.177  -9.280   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.383  -9.956   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.119  -9.225   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.553 -11.698   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      26.219 -10.928   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.886 -11.698   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.552 -10.928   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.218 -11.698   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.885 -10.928   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.635 -11.649   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.386 -11.649   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.137 -10.928   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.685 -11.806   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.187 -11.085   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.436 -11.806   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.751 -11.914   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.315 -11.085   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.879 -11.914   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.443 -11.085   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      28.887 -10.928   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    3    1   31                                                  
CONECT    3    2                                                            
CONECT    4    5    9   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    4   15                                                  
CONECT   10    4   20                                                       
CONECT   11    5                                                            
CONECT   12    8   25                                                       
CONECT   13    7                                                            
CONECT   14    6                                                            
CONECT   15    9                                                            
CONECT   16   17   19                                                       
CONECT   17   16   18   23   24                                             
CONECT   18   17    1                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   22   10                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   29                                                       
CONECT   24   17                                                            
CONECT   25   12   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   23   30   66                                                  
CONECT   30   29                                                            
CONECT   31   47    2                                                       
CONECT   32   37   47                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   33   39                                                       
CONECT   39   38   46                                                       
CONECT   40   41   48                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   39                                                       
CONECT   47   32   31                                                       
CONECT   48   40   49                                                       
CONECT   49   48                                                            
CONECT   50   66   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   56   54                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   61                                                       
CONECT   60   61   62                                                       
CONECT   61   60   59                                                       
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
CONECT   66   50   29                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  132    0
END
Download

3D PDB for HMDB0010001 (PIP(20:1(11Z)/18:2(9Z,12Z)))

COMPND    HMDB0010001
HETATM    1  C1  UNL     1      -0.787  -5.770  -6.982  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.014  -4.615  -6.412  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.238  -3.342  -7.179  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.511  -2.172  -6.652  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.019  -2.319  -6.674  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.561  -2.524  -8.002  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.417  -1.739  -8.589  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.957  -0.505  -7.946  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.408  -0.544  -7.809  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.026  -0.453  -6.676  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.366  -0.296  -5.396  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.790   0.999  -4.688  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.102   1.179  -3.362  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.364   0.098  -2.374  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.658   0.282  -1.047  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.077   1.540  -0.381  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.423   1.825   0.938  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.959   1.970   0.809  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.362   1.785  -0.280  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.175   2.325   1.910  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.748   2.447   1.689  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.414   3.927   1.686  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.881   4.310   1.554  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.942   4.399   2.415  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.712   4.114   3.623  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.295   4.812   1.936  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.359   6.176   1.381  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.526   6.631   0.285  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.476   6.123  -1.066  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.017   4.837  -1.545  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.615   3.532  -1.211  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.834   2.413  -2.013  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.474   1.125  -1.622  1.00  0.00           C  
HETATM   34  C30 UNL     1      -1.779  -0.043  -2.315  1.00  0.00           C  
HETATM   35  C31 UNL     1      -2.398  -1.323  -1.954  1.00  0.00           C  
HETATM   36  C32 UNL     1      -1.758  -2.286  -1.339  1.00  0.00           C  
HETATM   37  C33 UNL     1      -0.346  -2.217  -0.928  1.00  0.00           C  
HETATM   38  C34 UNL     1       0.487  -3.314  -1.583  1.00  0.00           C  
HETATM   39  C35 UNL     1      -0.004  -4.693  -1.250  1.00  0.00           C  
HETATM   40  C36 UNL     1      -0.032  -5.042   0.180  1.00  0.00           C  
HETATM   41  C37 UNL     1       1.190  -5.090   0.989  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.233  -6.085   0.718  1.00  0.00           C  
HETATM   43  C39 UNL     1       2.961  -6.108  -0.563  1.00  0.00           C  
HETATM   44  C40 UNL     1       3.739  -4.845  -0.870  1.00  0.00           C  
HETATM   45  C41 UNL     1       0.032   1.626   2.682  1.00  0.00           C  
HETATM   46  O5  UNL     1      -1.316   1.573   2.449  1.00  0.00           O  
HETATM   47  P1  UNL     1      -2.239   0.675   3.483  1.00  0.00           P  
HETATM   48  O6  UNL     1      -3.688   1.181   3.347  1.00  0.00           O  
HETATM   49  O7  UNL     1      -2.286  -0.973   3.099  1.00  0.00           O  
HETATM   50  O8  UNL     1      -1.868   0.805   5.108  1.00  0.00           O  
HETATM   51  C42 UNL     1      -3.011   0.639   5.916  1.00  0.00           C  
HETATM   52  C43 UNL     1      -2.796  -0.552   6.792  1.00  0.00           C  
HETATM   53  O9  UNL     1      -1.481  -0.984   6.877  1.00  0.00           O  
HETATM   54  C44 UNL     1      -3.407  -0.394   8.165  1.00  0.00           C  
HETATM   55  O10 UNL     1      -4.803  -0.415   8.035  1.00  0.00           O  
HETATM   56  C45 UNL     1      -2.917   0.819   8.888  1.00  0.00           C  
HETATM   57  O11 UNL     1      -4.046   1.432   9.483  1.00  0.00           O  
HETATM   58  C46 UNL     1      -2.355   1.864   7.916  1.00  0.00           C  
HETATM   59  O12 UNL     1      -1.107   1.544   7.452  1.00  0.00           O  
HETATM   60  P2  UNL     1       0.056   2.708   7.740  1.00  0.00           P  
HETATM   61  O13 UNL     1       1.047   2.114   8.746  1.00  0.00           O  
HETATM   62  O14 UNL     1      -0.573   4.137   8.370  1.00  0.00           O  
HETATM   63  O15 UNL     1       0.937   3.010   6.332  1.00  0.00           O  
HETATM   64  C47 UNL     1      -3.313   1.866   6.735  1.00  0.00           C  
HETATM   65  O16 UNL     1      -3.256   3.040   6.027  1.00  0.00           O  
HETATM   66  H1  UNL     1      -1.300  -5.488  -7.924  1.00  0.00           H  
HETATM   67  H2  UNL     1      -0.162  -6.663  -7.203  1.00  0.00           H  
HETATM   68  H3  UNL     1      -1.572  -6.114  -6.262  1.00  0.00           H  
HETATM   69  H4  UNL     1       1.072  -4.894  -6.532  1.00  0.00           H  
HETATM   70  H5  UNL     1      -0.281  -4.488  -5.353  1.00  0.00           H  
HETATM   71  H6  UNL     1      -0.120  -3.502  -8.270  1.00  0.00           H  
HETATM   72  H7  UNL     1      -1.333  -3.115  -7.039  1.00  0.00           H  
HETATM   73  H8  UNL     1       0.182  -1.215  -7.108  1.00  0.00           H  
HETATM   74  H9  UNL     1       0.236  -2.073  -5.559  1.00  0.00           H  
HETATM   75  H10 UNL     1       2.200  -3.284  -6.089  1.00  0.00           H  
HETATM   76  H11 UNL     1       2.423  -1.545  -6.046  1.00  0.00           H  
HETATM   77  H12 UNL     1       2.240  -3.414  -8.590  1.00  0.00           H  
HETATM   78  H13 UNL     1       3.779  -1.980  -9.625  1.00  0.00           H  
HETATM   79  H14 UNL     1       3.751   0.322  -8.718  1.00  0.00           H  
HETATM   80  H15 UNL     1       3.363  -0.218  -7.096  1.00  0.00           H  
HETATM   81  H16 UNL     1       5.982  -0.658  -8.752  1.00  0.00           H  
HETATM   82  H17 UNL     1       7.128  -0.496  -6.680  1.00  0.00           H  
HETATM   83  H18 UNL     1       4.296  -0.326  -5.337  1.00  0.00           H  
HETATM   84  H19 UNL     1       5.740  -1.123  -4.716  1.00  0.00           H  
HETATM   85  H20 UNL     1       6.895   1.009  -4.498  1.00  0.00           H  
HETATM   86  H21 UNL     1       5.594   1.809  -5.394  1.00  0.00           H  
HETATM   87  H22 UNL     1       3.996   1.349  -3.496  1.00  0.00           H  
HETATM   88  H23 UNL     1       5.489   2.146  -2.951  1.00  0.00           H  
HETATM   89  H24 UNL     1       6.447   0.021  -2.161  1.00  0.00           H  
HETATM   90  H25 UNL     1       5.042  -0.873  -2.845  1.00  0.00           H  
HETATM   91  H26 UNL     1       5.010  -0.593  -0.418  1.00  0.00           H  
HETATM   92  H27 UNL     1       3.593   0.132  -1.199  1.00  0.00           H  
HETATM   93  H28 UNL     1       4.985   2.417  -1.064  1.00  0.00           H  
HETATM   94  H29 UNL     1       6.184   1.466  -0.172  1.00  0.00           H  
HETATM   95  H30 UNL     1       4.843   2.777   1.319  1.00  0.00           H  
HETATM   96  H31 UNL     1       4.706   1.033   1.660  1.00  0.00           H  
HETATM   97  H32 UNL     1       0.520   2.141   0.622  1.00  0.00           H  
HETATM   98  H33 UNL     1       1.035   4.458   0.913  1.00  0.00           H  
HETATM   99  H34 UNL     1       0.812   4.342   2.670  1.00  0.00           H  
HETATM  100  H35 UNL     1      -3.839   4.100   1.341  1.00  0.00           H  
HETATM  101  H36 UNL     1      -3.906   4.860   2.910  1.00  0.00           H  
HETATM  102  H37 UNL     1      -4.455   6.287   1.015  1.00  0.00           H  
HETATM  103  H38 UNL     1      -3.371   6.951   2.226  1.00  0.00           H  
HETATM  104  H39 UNL     1      -2.776   7.784   0.203  1.00  0.00           H  
HETATM  105  H40 UNL     1      -1.424   6.777   0.657  1.00  0.00           H  
HETATM  106  H41 UNL     1      -1.839   6.900  -1.700  1.00  0.00           H  
HETATM  107  H42 UNL     1      -3.503   6.357  -1.597  1.00  0.00           H  
HETATM  108  H43 UNL     1      -0.904   4.730  -1.198  1.00  0.00           H  
HETATM  109  H44 UNL     1      -1.809   4.872  -2.686  1.00  0.00           H  
HETATM  110  H45 UNL     1      -3.662   3.483  -1.547  1.00  0.00           H  
HETATM  111  H46 UNL     1      -2.565   3.213  -0.167  1.00  0.00           H  
HETATM  112  H47 UNL     1      -0.809   2.448  -1.603  1.00  0.00           H  
HETATM  113  H48 UNL     1      -1.934   2.596  -3.079  1.00  0.00           H  
HETATM  114  H49 UNL     1      -2.375   0.914  -0.541  1.00  0.00           H  
HETATM  115  H50 UNL     1      -3.556   1.166  -1.846  1.00  0.00           H  
HETATM  116  H51 UNL     1      -2.033   0.116  -3.409  1.00  0.00           H  
HETATM  117  H52 UNL     1      -0.717   0.062  -2.183  1.00  0.00           H  
HETATM  118  H53 UNL     1      -3.469  -1.475  -2.222  1.00  0.00           H  
HETATM  119  H54 UNL     1      -2.327  -3.228  -1.101  1.00  0.00           H  
HETATM  120  H55 UNL     1      -0.289  -2.347   0.202  1.00  0.00           H  
HETATM  121  H56 UNL     1       0.159  -1.278  -1.182  1.00  0.00           H  
HETATM  122  H57 UNL     1       1.540  -3.198  -1.384  1.00  0.00           H  
HETATM  123  H58 UNL     1       0.335  -3.197  -2.696  1.00  0.00           H  
HETATM  124  H59 UNL     1       0.485  -5.436  -1.922  1.00  0.00           H  
HETATM  125  H60 UNL     1      -1.092  -4.716  -1.605  1.00  0.00           H  
HETATM  126  H61 UNL     1      -0.811  -4.344   0.652  1.00  0.00           H  
HETATM  127  H62 UNL     1      -0.598  -6.044   0.260  1.00  0.00           H  
HETATM  128  H63 UNL     1       1.612  -4.035   1.040  1.00  0.00           H  
HETATM  129  H64 UNL     1       0.867  -5.236   2.080  1.00  0.00           H  
HETATM  130  H65 UNL     1       1.775  -7.111   0.852  1.00  0.00           H  
HETATM  131  H66 UNL     1       2.988  -6.045   1.562  1.00  0.00           H  
HETATM  132  H67 UNL     1       3.795  -6.892  -0.413  1.00  0.00           H  
HETATM  133  H68 UNL     1       2.418  -6.520  -1.425  1.00  0.00           H  
HETATM  134  H69 UNL     1       3.535  -4.047  -0.122  1.00  0.00           H  
HETATM  135  H70 UNL     1       3.465  -4.534  -1.890  1.00  0.00           H  
HETATM  136  H71 UNL     1       4.836  -4.988  -0.869  1.00  0.00           H  
HETATM  137  H72 UNL     1       0.478   0.589   2.700  1.00  0.00           H  
HETATM  138  H73 UNL     1       0.279   2.026   3.704  1.00  0.00           H  
HETATM  139  H74 UNL     1      -3.097  -1.360   3.478  1.00  0.00           H  
HETATM  140  H75 UNL     1      -3.859   0.492   5.203  1.00  0.00           H  
HETATM  141  H76 UNL     1      -3.366  -1.406   6.312  1.00  0.00           H  
HETATM  142  H77 UNL     1      -1.303  -1.450   7.729  1.00  0.00           H  
HETATM  143  H78 UNL     1      -3.128  -1.288   8.753  1.00  0.00           H  
HETATM  144  H79 UNL     1      -5.038  -1.187   7.468  1.00  0.00           H  
HETATM  145  H80 UNL     1      -2.214   0.629   9.699  1.00  0.00           H  
HETATM  146  H81 UNL     1      -3.948   2.417   9.509  1.00  0.00           H  
HETATM  147  H82 UNL     1      -2.382   2.872   8.404  1.00  0.00           H  
HETATM  148  H83 UNL     1       0.155   4.509   8.968  1.00  0.00           H  
HETATM  149  H84 UNL     1       1.395   3.882   6.431  1.00  0.00           H  
HETATM  150  H85 UNL     1      -4.370   1.756   7.080  1.00  0.00           H  
HETATM  151  H86 UNL     1      -4.103   3.172   5.552  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7    7   77
CONECT    7    8   78
CONECT    8    9   79   80
CONECT    9   10   10   81
CONECT   10   11   82
CONECT   11   12   83   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   95   96
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   45   97
CONECT   22   23   98   99
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27  100  101
CONECT   27   28  102  103
CONECT   28   29  104  105
CONECT   29   30  106  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33  112  113
CONECT   33   34  114  115
CONECT   34   35  116  117
CONECT   35   36   36  118
CONECT   36   37  119
CONECT   37   38  120  121
CONECT   38   39  122  123
CONECT   39   40  124  125
CONECT   40   41  126  127
CONECT   41   42  128  129
CONECT   42   43  130  131
CONECT   43   44  132  133
CONECT   44  134  135  136
CONECT   45   46  137  138
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  139
CONECT   50   51
CONECT   51   52   64  140
CONECT   52   53   54  141
CONECT   53  142
CONECT   54   55   56  143
CONECT   55  144
CONECT   56   57   58  145
CONECT   57  146
CONECT   58   59   64  147
CONECT   59   60
CONECT   60   61   61   62   63
CONECT   62  148
CONECT   63  149
CONECT   64   65  150
CONECT   65  151
END
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SMILES for HMDB0010001 (PIP(20:1(11Z)/18:2(9Z,12Z)))

CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
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INCHI for HMDB0010001 (PIP(20:1(11Z)/18:2(9Z,12Z)))

InChI=1S/C47H86O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h12,14,17-19,21,39,42-47,50-53H,3-11,13,15-16,20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12-,19-17-,21-18-/t39-,42?,43?,44?,45?,46-,47+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(11-Eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)HMDB
1-Eicosenoyl-2-linoleoyl-sn-glycero-3-phosphoinositol-phosphateHMDB
1-Phosphatidyl-1D-myo-inositol-4-phosphateHMDB
Phosphatidylinositol phosphate(20:1/18:2)HMDB
Phosphatidylinositol phosphate(20:1n9/18:2n6)HMDB
Phosphatidylinositol phosphate(20:1W9/18:2W6)HMDB
Phosphatidylinositol phosphate(38:3)HMDB
PIP(20:1/18:2)HMDB
PIP(20:1n9/18:2n6)HMDB
PIP(20:1W9/18:2W6)HMDB
PIP(38:3)HMDB
PIP[3'](20:1(11Z)/18:2(9Z,12Z))HMDB
1-(11-Eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoinositol-phosphateHMDB
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonateHMDB
PIP(20:1(11Z)/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC47H86O16P2
Average Molecular Weight969.1237
Monoisotopic Molecular Weight968.539109728
IUPAC Name{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C47H86O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h12,14,17-19,21,39,42-47,50-53H,3-11,13,15-16,20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12-,19-17-,21-18-/t39-,42?,43?,44?,45?,46-,47+/m1/s1
InChI KeyQEHYUFJYOPLPRA-OHOZBTRQSA-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
  • Diacylglycerophosphoinositol
  • Glycerophosphoinositol
  • Inositol phosphate
  • Cyclohexanol
  • Fatty acid ester
  • Dialkyl phosphate
  • Monoalkyl phosphate
  • Cyclitol or derivatives
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • 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
logP6.89ALOGPS
logP10.45ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area256.04 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity252.4 m³·mol⁻¹ChemAxon
Polarizability108.83 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]+296.9430932474
DeepCCS[M-H]-295.28730932474
DeepCCS[M-2H]-329.3230932474
DeepCCS[M+Na]+303.09730932474
AllCCS[M+H]+310.932859911
AllCCS[M+H-H2O]+311.332859911
AllCCS[M+NH4]+310.532859911
AllCCS[M+Na]+310.432859911
AllCCS[M-H]-306.332859911
AllCCS[M+Na-2H]-312.932859911
AllCCS[M+HCOO]-320.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:1(11Z)/18:2(9Z,12Z)) 10V, Positive-QTOFsplash10-014i-7011002059-90daf4c20b7cff455ea62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:1(11Z)/18:2(9Z,12Z)) 20V, Positive-QTOFsplash10-05ox-8024004094-a9a706559a3c1bea8f2a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:1(11Z)/18:2(9Z,12Z)) 40V, Positive-QTOFsplash10-008a-2749201000-8ca1daaadbdcb56485382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:1(11Z)/18:2(9Z,12Z)) 10V, Negative-QTOFsplash10-014i-0000000009-adeacd4b0aea9ce9341d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:1(11Z)/18:2(9Z,12Z)) 20V, Negative-QTOFsplash10-05r0-9078108207-fd5173c453ca55d2666d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:1(11Z)/18:2(9Z,12Z)) 40V, Negative-QTOFsplash10-004i-9012000100-1e77888fdf8f2d6cdfb32021-09-22Wishart 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 IDFDB027187
KNApSAcK IDNot Available
Chemspider ID24767881
KEGG Compound IDC00626
BioCyc IDPhosphatidylinositols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480195
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