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Showing metabocard for PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) (HMDB0009982)

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enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 02:03:06 UTC
Update Date2022-11-30 19:03:45 UTC
HMDB IDHMDB0009982
Secondary Accession Numbers
  • HMDB09982
Metabolite Identification
Common NamePIP(18:1(9Z)/18:3(6Z,9Z,12Z))
DescriptionPIP(18:1(9Z)/18:3(6Z,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(18:1(9Z)/18:3(6Z,9Z,12Z)), in particular, consists of one chain of oleic acid at the C-1 position and one chain of g-linolenic acid at the C-2 position. The oleic acid moiety is derived from vegetable oils, especially olive and canola oil, while the g-linolenic acid moiety is derived from animal fats. 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?1582752770
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009982 (PIP(18:1(9Z)/18:3(6Z,9Z,12Z)))


  Mrv0541 02241200162D          

 70 70  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
   16.0593   -8.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4559   -9.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6179   -9.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603   -9.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0522   -8.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4982   -9.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1781   -9.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -9.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064   -9.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4833   -9.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 70  1  0  0  0  0
M  END
Download

3D MOL for HMDB0009982 (PIP(18:1(9Z)/18:3(6Z,9Z,12Z)))

HMDB0009982
     RDKit          3D
PIP(18:1(9Z)/18:3(6Z,9Z,12Z))
154154  0  0  0  0  0  0  0  0999 V2000
   -0.2375   -7.4563   -3.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -6.9595   -3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -6.0920   -4.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -6.7995   -5.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -5.8404   -6.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -4.6916   -6.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -3.4628   -6.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -3.0038   -5.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -2.2469   -4.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -0.9942   -4.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -0.2747   -5.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    0.8822   -5.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    2.1315   -5.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    2.6139   -5.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    3.6414   -4.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708    3.1475   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    2.0824   -2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    1.7159   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    1.2967   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    1.8277    0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    1.4535    1.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9257    0.4690    2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -0.1220    3.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -0.9923    3.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -0.6100    3.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9813    0.4840    3.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5993    3.3342   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    2.8881   -2.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9332    0.5226   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.7475   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -0.7789   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -2.2168   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -2.4140   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -1.4971   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -1.6739   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -3.0905   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -6.6801   -4.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -8.4129   -4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6367   -6.3125   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -7.7681   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -5.2529   -4.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -5.7005   -3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -7.6331   -4.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359   -7.1841   -5.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -5.6025   -5.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0009982 (PIP(18:1(9Z)/18:3(6Z,9Z,12Z)))


  Mrv0541 02241200162D          

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 42 48  1  6  0  0  0
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 50 37  1  0  0  0  0
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 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
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 67 66  1  0  0  0  0
 68 67  1  0  0  0  0
 69 68  1  0  0  0  0
 70 69  1  0  0  0  0
  8 70  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0009982

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=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)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H86O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(50)62-38-40(64-42(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-61-35-39(49)36-63-68(59,60)66-48-45(54)43(52)44(53)47(46(48)55)65-67(56,57)58/h12,14,17-20,24,26,39-40,43-49,52-55H,3-11,13,15-16,21-23,25,27-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b14-12-,19-17-,20-18-,26-24-/t39-,40+,43?,44?,45?,46?,47-,48+/m1/s1

> <INCHI_KEY>
DUFSYGTYTBEWOA-JUTZXEHGSA-N

> <FORMULA>
C48H86O18P2

> <MOLECULAR_WEIGHT>
1013.1332

> <EXACT_MASS>
1012.528938972

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
110.7110664375364

> <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)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
8.523767441666669

> <ALOGPS_LOGS>
-5.06

> <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>
261.3171000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009982 (PIP(18:1(9Z)/18:3(6Z,9Z,12Z)))

HMDB0009982
     RDKit          3D
PIP(18:1(9Z)/18:3(6Z,9Z,12Z))
154154  0  0  0  0  0  0  0  0999 V2000
   -0.2375   -7.4563   -3.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -6.9595   -3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -6.0920   -4.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -6.7995   -5.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -5.8404   -6.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -4.6916   -6.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -3.4628   -6.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -3.0038   -5.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -2.2469   -4.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -0.9942   -4.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -0.2747   -5.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0195    2.1315   -5.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    2.6139   -5.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    3.6414   -4.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2182    1.4535    1.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3815   -0.1220    3.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5023    0.5399    6.8071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2804   -0.0457    7.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -0.2891    8.7681 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1520    0.3570    9.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    0.4064    9.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661   -1.9578    9.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291    1.8269    6.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    2.7063    6.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335    2.7427    2.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    3.7468    1.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    3.8562    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    2.8757    0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    5.1108   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    5.2507   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    5.0604   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    5.4329   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623    4.7435   -2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    3.3342   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    2.8881   -2.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    2.8032   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578    1.6921   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332    0.5226   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -0.7475   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -0.7789   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -2.2168   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -2.4140   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -1.4971   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -1.6739   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -3.0905   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -6.6801   -4.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6367   -6.3125   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2506   -0.4449   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -1.5236    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.3818   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -1.0294   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -3.0575   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -3.7704   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -3.4063    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 13 14  1  0
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 21 48  1  0
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 22100  1  0
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 40115  1  1
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 68154  1  0
M  END
Download

PDB for HMDB0009982 (PIP(18:1(9Z)/18:3(6Z,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      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      29.977 -16.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.851 -17.646   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.287 -16.852   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.873 -17.713   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.364 -16.696   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.606 -17.756   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.527 -16.788   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.730 -17.598   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.763 -16.774   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.166 -17.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.666 -16.957   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.206 -17.799   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.705 -16.886   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.969 -17.577   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.107 -16.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.128 -16.766   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.968 -16.728   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.252 -15.059   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.605 -12.841   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.970 -13.706   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      51.962 -12.822   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      50.548 -15.176   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      47.202 -14.255   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      44.063 -14.352   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      45.391 -13.532   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      51.740 -14.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      53.167 -13.512   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      51.108 -12.201   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      47.212 -11.941   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      40.067 -15.121   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.735 -15.890   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.403 -15.121   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      41.399 -15.890   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      42.731 -15.121   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      43.500 -16.453   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      41.962 -13.789   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      38.029 -17.229   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0      39.606 -17.118   0.000  0.00  0.00           H+0
HETATM   50  P   UNK     0      54.282 -14.470   0.000  0.00  0.00           P+0
HETATM   51  O   UNK     0      54.857 -12.874   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      53.113 -16.158   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      56.285 -14.934   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.346 -15.191   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.680 -15.961   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.013 -15.191   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.347 -15.961   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.680 -15.191   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.014 -15.961   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.348 -15.191   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.681 -15.961   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.015 -15.191   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      19.349 -15.191   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.682 -15.961   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.016 -15.191   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      23.350 -15.961   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      24.683 -15.191   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      26.017 -15.961   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      27.350 -15.191   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      28.684 -15.961   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   43                                                       
CONECT    6    3   10                                                       
CONECT    7    3                                                            
CONECT    8    9    1   70                                                  
CONECT    9    8                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   13   10                                                       
CONECT   13   14   12                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   28                                                       
CONECT   17   18   28                                                       
CONECT   18   17   27                                                       
CONECT   19   20   27                                                       
CONECT   20   19   26                                                       
CONECT   21   22                                                            
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
CONECT   27   19   18                                                       
CONECT   28   17   16                                                       
CONECT   29   30   34   35                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   29   40                                                  
CONECT   35   29   45                                                       
CONECT   36   30                                                            
CONECT   37   33   50                                                       
CONECT   38   32                                                            
CONECT   39   31                                                            
CONECT   40   34                                                            
CONECT   41   42   44                                                       
CONECT   42   41   43   48   49                                             
CONECT   43   42    5                                                       
CONECT   44   41   45                                                       
CONECT   45   44   46   47   35                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   42                                                            
CONECT   49   42                                                            
CONECT   50   37   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54   55                                                            
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69    8                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END
Download

3D PDB for HMDB0009982 (PIP(18:1(9Z)/18:3(6Z,9Z,12Z)))

COMPND    HMDB0009982
HETATM    1  C1  UNL     1      -0.238  -7.456  -3.844  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.006  -6.960  -3.131  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.786  -6.092  -4.065  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.227  -6.800  -5.307  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.014  -5.840  -6.209  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.184  -4.692  -6.585  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.520  -3.463  -6.277  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.714  -3.004  -5.540  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.339  -2.247  -4.315  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.683  -0.994  -4.185  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.440  -0.275  -5.218  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.674   0.882  -5.759  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.020   2.131  -5.742  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.275   2.614  -5.155  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.964   3.641  -4.073  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.171   3.148  -2.929  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.809   2.082  -2.091  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.841   1.716  -0.998  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.693   1.297  -1.280  1.00  0.00           O  
HETATM   20  O2  UNL     1       4.182   1.828   0.341  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.218   1.454   1.382  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.926   0.469   2.272  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.381  -0.122   3.298  1.00  0.00           O  
HETATM   24  C21 UNL     1       2.400  -0.992   3.369  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.007  -0.610   3.032  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.196  -1.805   3.101  1.00  0.00           O  
HETATM   27  C23 UNL     1       0.353   0.258   4.109  1.00  0.00           C  
HETATM   28  O5  UNL     1      -0.981   0.484   3.791  1.00  0.00           O  
HETATM   29  P1  UNL     1      -1.798   1.405   4.940  1.00  0.00           P  
HETATM   30  O6  UNL     1      -0.972   1.409   6.205  1.00  0.00           O  
HETATM   31  O7  UNL     1      -1.984   3.020   4.454  1.00  0.00           O  
HETATM   32  O8  UNL     1      -3.300   0.715   5.313  1.00  0.00           O  
HETATM   33  C24 UNL     1      -4.372   1.483   4.886  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.239   0.738   3.893  1.00  0.00           C  
HETATM   35  O9  UNL     1      -5.714   1.696   2.981  1.00  0.00           O  
HETATM   36  C26 UNL     1      -6.408   0.047   4.500  1.00  0.00           C  
HETATM   37  O10 UNL     1      -7.601   0.791   4.377  1.00  0.00           O  
HETATM   38  C27 UNL     1      -6.229  -0.421   5.901  1.00  0.00           C  
HETATM   39  O11 UNL     1      -7.491  -0.689   6.439  1.00  0.00           O  
HETATM   40  C28 UNL     1      -5.502   0.540   6.807  1.00  0.00           C  
HETATM   41  O12 UNL     1      -4.280  -0.046   7.127  1.00  0.00           O  
HETATM   42  P2  UNL     1      -4.080  -0.289   8.768  1.00  0.00           P  
HETATM   43  O13 UNL     1      -5.152   0.357   9.604  1.00  0.00           O  
HETATM   44  O14 UNL     1      -2.589   0.406   9.213  1.00  0.00           O  
HETATM   45  O15 UNL     1      -3.966  -1.958   9.079  1.00  0.00           O  
HETATM   46  C29 UNL     1      -5.229   1.827   6.075  1.00  0.00           C  
HETATM   47  O16 UNL     1      -4.516   2.706   6.879  1.00  0.00           O  
HETATM   48  C30 UNL     1       2.934   2.743   2.131  1.00  0.00           C  
HETATM   49  O17 UNL     1       2.527   3.747   1.322  1.00  0.00           O  
HETATM   50  C31 UNL     1       1.450   3.856   0.476  1.00  0.00           C  
HETATM   51  O18 UNL     1       0.680   2.876   0.402  1.00  0.00           O  
HETATM   52  C32 UNL     1       1.271   5.111  -0.287  1.00  0.00           C  
HETATM   53  C33 UNL     1       0.198   5.251  -1.246  1.00  0.00           C  
HETATM   54  C34 UNL     1      -1.186   5.060  -0.659  1.00  0.00           C  
HETATM   55  C35 UNL     1      -2.200   5.433  -1.703  1.00  0.00           C  
HETATM   56  C36 UNL     1      -2.262   4.744  -2.967  1.00  0.00           C  
HETATM   57  C37 UNL     1      -2.599   3.334  -3.176  1.00  0.00           C  
HETATM   58  C38 UNL     1      -3.970   2.888  -2.713  1.00  0.00           C  
HETATM   59  C39 UNL     1      -4.114   2.803  -1.285  1.00  0.00           C  
HETATM   60  C40 UNL     1      -4.558   1.692  -0.711  1.00  0.00           C  
HETATM   61  C41 UNL     1      -4.933   0.523  -1.440  1.00  0.00           C  
HETATM   62  C42 UNL     1      -4.202  -0.747  -1.183  1.00  0.00           C  
HETATM   63  C43 UNL     1      -2.742  -0.779  -1.471  1.00  0.00           C  
HETATM   64  C44 UNL     1      -2.300  -2.217  -1.161  1.00  0.00           C  
HETATM   65  C45 UNL     1      -0.842  -2.414  -1.438  1.00  0.00           C  
HETATM   66  C46 UNL     1      -0.034  -1.497  -0.585  1.00  0.00           C  
HETATM   67  C47 UNL     1       1.456  -1.674  -0.796  1.00  0.00           C  
HETATM   68  C48 UNL     1       1.892  -3.091  -0.480  1.00  0.00           C  
HETATM   69  H1  UNL     1      -0.598  -6.680  -4.541  1.00  0.00           H  
HETATM   70  H2  UNL     1      -0.041  -8.413  -4.353  1.00  0.00           H  
HETATM   71  H3  UNL     1      -1.072  -7.658  -3.126  1.00  0.00           H  
HETATM   72  H4  UNL     1       0.637  -6.312  -2.302  1.00  0.00           H  
HETATM   73  H5  UNL     1       1.593  -7.768  -2.682  1.00  0.00           H  
HETATM   74  H6  UNL     1       1.112  -5.253  -4.373  1.00  0.00           H  
HETATM   75  H7  UNL     1       2.658  -5.700  -3.514  1.00  0.00           H  
HETATM   76  H8  UNL     1       2.897  -7.633  -4.982  1.00  0.00           H  
HETATM   77  H9  UNL     1       1.336  -7.184  -5.839  1.00  0.00           H  
HETATM   78  H10 UNL     1       3.942  -5.602  -5.722  1.00  0.00           H  
HETATM   79  H11 UNL     1       3.230  -6.425  -7.161  1.00  0.00           H  
HETATM   80  H12 UNL     1       1.240  -4.894  -7.152  1.00  0.00           H  
HETATM   81  H13 UNL     1       1.823  -2.673  -6.609  1.00  0.00           H  
HETATM   82  H14 UNL     1       4.488  -2.588  -6.162  1.00  0.00           H  
HETATM   83  H15 UNL     1       4.204  -3.942  -5.102  1.00  0.00           H  
HETATM   84  H16 UNL     1       2.778  -2.721  -3.509  1.00  0.00           H  
HETATM   85  H17 UNL     1       3.423  -0.411  -3.293  1.00  0.00           H  
HETATM   86  H18 UNL     1       5.343   0.133  -4.704  1.00  0.00           H  
HETATM   87  H19 UNL     1       4.826  -0.839  -6.057  1.00  0.00           H  
HETATM   88  H20 UNL     1       2.705   0.597  -6.220  1.00  0.00           H  
HETATM   89  H21 UNL     1       3.319   2.859  -6.199  1.00  0.00           H  
HETATM   90  H22 UNL     1       5.952   1.904  -4.720  1.00  0.00           H  
HETATM   91  H23 UNL     1       5.827   3.176  -5.973  1.00  0.00           H  
HETATM   92  H24 UNL     1       5.938   4.073  -3.726  1.00  0.00           H  
HETATM   93  H25 UNL     1       4.385   4.450  -4.594  1.00  0.00           H  
HETATM   94  H26 UNL     1       3.166   2.777  -3.237  1.00  0.00           H  
HETATM   95  H27 UNL     1       3.972   4.010  -2.226  1.00  0.00           H  
HETATM   96  H28 UNL     1       5.128   1.186  -2.631  1.00  0.00           H  
HETATM   97  H29 UNL     1       5.729   2.519  -1.618  1.00  0.00           H  
HETATM   98  H30 UNL     1       2.338   1.110   0.886  1.00  0.00           H  
HETATM   99  H31 UNL     1       4.293  -0.341   1.547  1.00  0.00           H  
HETATM  100  H32 UNL     1       4.903   1.022   2.595  1.00  0.00           H  
HETATM  101  H33 UNL     1       2.335  -1.499   4.402  1.00  0.00           H  
HETATM  102  H34 UNL     1       2.613  -1.906   2.681  1.00  0.00           H  
HETATM  103  H35 UNL     1       0.818  -0.173   2.074  1.00  0.00           H  
HETATM  104  H36 UNL     1       0.544  -2.319   3.887  1.00  0.00           H  
HETATM  105  H37 UNL     1       0.330  -0.327   5.076  1.00  0.00           H  
HETATM  106  H38 UNL     1       0.858   1.211   4.263  1.00  0.00           H  
HETATM  107  H39 UNL     1      -2.181   3.551   5.269  1.00  0.00           H  
HETATM  108  H40 UNL     1      -3.981   2.430   4.461  1.00  0.00           H  
HETATM  109  H41 UNL     1      -4.647   0.019   3.295  1.00  0.00           H  
HETATM  110  H42 UNL     1      -6.183   1.244   2.215  1.00  0.00           H  
HETATM  111  H43 UNL     1      -6.619  -0.876   3.880  1.00  0.00           H  
HETATM  112  H44 UNL     1      -8.026   0.635   3.493  1.00  0.00           H  
HETATM  113  H45 UNL     1      -5.717  -1.428   5.867  1.00  0.00           H  
HETATM  114  H46 UNL     1      -7.917  -1.395   5.890  1.00  0.00           H  
HETATM  115  H47 UNL     1      -6.106   0.734   7.739  1.00  0.00           H  
HETATM  116  H48 UNL     1      -1.866   0.158   8.581  1.00  0.00           H  
HETATM  117  H49 UNL     1      -3.751  -2.422   8.228  1.00  0.00           H  
HETATM  118  H50 UNL     1      -6.162   2.351   5.777  1.00  0.00           H  
HETATM  119  H51 UNL     1      -5.132   2.992   7.607  1.00  0.00           H  
HETATM  120  H52 UNL     1       3.901   2.979   2.661  1.00  0.00           H  
HETATM  121  H53 UNL     1       2.141   2.520   2.900  1.00  0.00           H  
HETATM  122  H54 UNL     1       1.149   5.918   0.510  1.00  0.00           H  
HETATM  123  H55 UNL     1       2.264   5.402  -0.758  1.00  0.00           H  
HETATM  124  H56 UNL     1       0.320   4.593  -2.153  1.00  0.00           H  
HETATM  125  H57 UNL     1       0.222   6.299  -1.663  1.00  0.00           H  
HETATM  126  H58 UNL     1      -1.257   4.048  -0.269  1.00  0.00           H  
HETATM  127  H59 UNL     1      -1.325   5.765   0.186  1.00  0.00           H  
HETATM  128  H60 UNL     1      -3.192   5.712  -1.227  1.00  0.00           H  
HETATM  129  H61 UNL     1      -1.849   6.527  -1.983  1.00  0.00           H  
HETATM  130  H62 UNL     1      -2.954   5.361  -3.648  1.00  0.00           H  
HETATM  131  H63 UNL     1      -1.251   4.974  -3.505  1.00  0.00           H  
HETATM  132  H64 UNL     1      -2.488   3.123  -4.285  1.00  0.00           H  
HETATM  133  H65 UNL     1      -1.886   2.622  -2.701  1.00  0.00           H  
HETATM  134  H66 UNL     1      -4.655   3.738  -3.057  1.00  0.00           H  
HETATM  135  H67 UNL     1      -4.188   1.997  -3.324  1.00  0.00           H  
HETATM  136  H68 UNL     1      -3.857   3.662  -0.657  1.00  0.00           H  
HETATM  137  H69 UNL     1      -4.630   1.696   0.379  1.00  0.00           H  
HETATM  138  H70 UNL     1      -5.212   0.642  -2.517  1.00  0.00           H  
HETATM  139  H71 UNL     1      -6.005   0.268  -1.025  1.00  0.00           H  
HETATM  140  H72 UNL     1      -4.662  -1.565  -1.825  1.00  0.00           H  
HETATM  141  H73 UNL     1      -4.429  -1.092  -0.145  1.00  0.00           H  
HETATM  142  H74 UNL     1      -2.237  -0.142  -0.717  1.00  0.00           H  
HETATM  143  H75 UNL     1      -2.521  -0.542  -2.508  1.00  0.00           H  
HETATM  144  H76 UNL     1      -2.861  -2.936  -1.819  1.00  0.00           H  
HETATM  145  H77 UNL     1      -2.571  -2.492  -0.123  1.00  0.00           H  
HETATM  146  H78 UNL     1      -0.541  -3.478  -1.350  1.00  0.00           H  
HETATM  147  H79 UNL     1      -0.706  -2.169  -2.534  1.00  0.00           H  
HETATM  148  H80 UNL     1      -0.251  -0.445  -0.934  1.00  0.00           H  
HETATM  149  H81 UNL     1      -0.321  -1.524   0.471  1.00  0.00           H  
HETATM  150  H82 UNL     1       1.774  -1.382  -1.801  1.00  0.00           H  
HETATM  151  H83 UNL     1       1.976  -1.029  -0.056  1.00  0.00           H  
HETATM  152  H84 UNL     1       2.981  -3.057  -0.280  1.00  0.00           H  
HETATM  153  H85 UNL     1       1.732  -3.770  -1.327  1.00  0.00           H  
HETATM  154  H86 UNL     1       1.387  -3.406   0.458  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7    7   80
CONECT    7    8   81
CONECT    8    9   82   83
CONECT    9   10   10   84
CONECT   10   11   85
CONECT   11   12   86   87
CONECT   12   13   13   88
CONECT   13   14   89
CONECT   14   15   90   91
CONECT   15   16   92   93
CONECT   16   17   94   95
CONECT   17   18   96   97
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   48   98
CONECT   22   23   99  100
CONECT   23   24
CONECT   24   25  101  102
CONECT   25   26   27  103
CONECT   26  104
CONECT   27   28  105  106
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  107
CONECT   32   33
CONECT   33   34   46  108
CONECT   34   35   36  109
CONECT   35  110
CONECT   36   37   38  111
CONECT   37  112
CONECT   38   39   40  113
CONECT   39  114
CONECT   40   41   46  115
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  116
CONECT   45  117
CONECT   46   47  118
CONECT   47  119
CONECT   48   49  120  121
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   53  122  123
CONECT   53   54  124  125
CONECT   54   55  126  127
CONECT   55   56  128  129
CONECT   56   57  130  131
CONECT   57   58  132  133
CONECT   58   59  134  135
CONECT   59   60   60  136
CONECT   60   61  137
CONECT   61   62  138  139
CONECT   62   63  140  141
CONECT   63   64  142  143
CONECT   64   65  144  145
CONECT   65   66  146  147
CONECT   66   67  148  149
CONECT   67   68  150  151
CONECT   68  152  153  154
END
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SMILES for HMDB0009982 (PIP(18:1(9Z)/18:3(6Z,9Z,12Z)))

CCCCCCCC\C=C/CCCCCCCC(=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)CCCC\C=C/C\C=C/C\C=C/CCCCC
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INCHI for HMDB0009982 (PIP(18:1(9Z)/18:3(6Z,9Z,12Z)))

InChI=1S/C48H86O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(50)62-38-40(64-42(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-61-35-39(49)36-63-68(59,60)66-48-45(54)43(52)44(53)47(46(48)55)65-67(56,57)58/h12,14,17-20,24,26,39-40,43-49,52-55H,3-11,13,15-16,21-23,25,27-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b14-12-,19-17-,20-18-,26-24-/t39-,40+,43?,44?,45?,46?,47-,48+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(9Z-Octadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)HMDB
1-Oleoyl-2-g-linolenoyl-sn-glycero-3-phosphoinositol-phosphateHMDB
1-Oleoyl-2-gamma-linolenoyl-sn-glycero-3-phosphoinositol-phosphateHMDB
1-Phosphatidyl-1D-myo-inositol-4-phosphateHMDB
Phosphatidylinositol phosphate(18:1/18:3)HMDB
Phosphatidylinositol phosphate(18:1n9/18:3n6)HMDB
Phosphatidylinositol phosphate(18:1W9/18:3W6)HMDB
Phosphatidylinositol phosphate(36:4)HMDB
PIP(18:1/18:3)HMDB
PIP(18:1n9/18:3n6)HMDB
PIP(18:1W9/18:3W6)HMDB
PIP(36:4)HMDB
PIP[3'](18:1(9Z)/18:3(6Z,9Z,12Z))HMDB
1-(9Z-Octadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol-phosphateHMDB
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonateHMDB
PIP(18:1(9Z)/18:3(6Z,9Z,12Z))Lipid Annotator
Chemical FormulaC48H86O18P2
Average Molecular Weight1013.1332
Monoisotopic Molecular Weight1012.528938972
IUPAC Name{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-hydroxy-3-[(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC(=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)CCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C48H86O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(50)62-38-40(64-42(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-61-35-39(49)36-63-68(59,60)66-48-45(54)43(52)44(53)47(46(48)55)65-67(56,57)58/h12,14,17-20,24,26,39-40,43-49,52-55H,3-11,13,15-16,21-23,25,27-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b14-12-,19-17-,20-18-,26-24-/t39-,40+,43?,44?,45?,46?,47-,48+/m1/s1
InChI KeyDUFSYGTYTBEWOA-JUTZXEHGSA-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 Solubility0.0089 g/LALOGPS
logP6.16ALOGPS
logP8.52ChemAxon
logS-5.1ALOGPS
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 Count44ChemAxon
Refractivity261.32 m³·mol⁻¹ChemAxon
Polarizability110.71 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]+307.8730932474
DeepCCS[M-H]-306.27830932474
DeepCCS[M-2H]-341.06630932474
DeepCCS[M+Na]+314.87530932474
AllCCS[M+H]+316.532859911
AllCCS[M+H-H2O]+317.032859911
AllCCS[M+NH4]+316.032859911
AllCCS[M+Na]+315.832859911
AllCCS[M-H]-307.532859911
AllCCS[M+Na-2H]-314.332859911
AllCCS[M+HCOO]-321.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 7.75 minutes32390414
Predicted by Siyang on May 30, 202223.2766 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.02 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid130.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4945.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid161.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid299.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid215.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid645.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1224.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid922.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)738.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2279.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1122.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2121.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid867.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid642.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate303.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA100.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 10V, Positive-QTOFsplash10-01ot-6091102806-f16a273b832af39197112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 20V, Positive-QTOFsplash10-029b-0094202402-d4be98fc0973688efceb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 40V, Positive-QTOFsplash10-0002-5972306102-f0a0b4b4c5763aa69f912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 10V, Negative-QTOFsplash10-03gi-4091000301-42db91641e1eae8f4e3d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 20V, Negative-QTOFsplash10-0059-8093000101-38cdf0e326b4b623d6fc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 40V, Negative-QTOFsplash10-004i-9021000000-86d9a35b04c60a3457d12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 10V, Positive-QTOFsplash10-03y1-9140000212-bcaa50a698c1bfc6a95e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 20V, Positive-QTOFsplash10-0bti-6590011301-a15870047a90cb14cee32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 40V, Positive-QTOFsplash10-000i-4900000307-310790986d752cbfae022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 10V, Negative-QTOFsplash10-001i-1090100200-bb78e523dbd9205e84962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 20V, Negative-QTOFsplash10-0kx0-3094700200-a02fee50fa88d3589b152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:1(9Z)/18:3(6Z,9Z,12Z)) 40V, Negative-QTOFsplash10-004i-9230100001-3f2034b542a884740e062021-09-24Wishart 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 IDFDB027168
KNApSAcK IDNot Available
Chemspider ID24767857
KEGG Compound IDC00626
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750498
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