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Showing metabocard for PIP[3'](16:0/18:1(9Z)) (HMDB0009925)

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enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 02:02:07 UTC
Update Date2022-03-07 02:50:45 UTC
HMDB IDHMDB0009925
Secondary Accession Numbers
  • HMDB09925
Metabolite Identification
Common NamePIP[3'](16:0/18:1(9Z))
DescriptionPIP(16:0/18:1(9Z)) 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(16:0/18:1(9Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of oleic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. 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?1582752763
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009925 (PIP[3'](16:0/18:1(9Z)))


  Mrv1652304062012582D          

 62 62  0  0  1  0            999 V2000
   16.0142   -2.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9564   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5650   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9779   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7823   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3983   -2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3983   -1.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3478   -2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5434   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9240   -3.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4695   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8256   -2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6286   -2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0587   -3.1739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7102   -2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4448   -2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9803   -2.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7784   -2.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2786   -2.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2845   -1.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7142   -1.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6248   -2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0880   -2.9010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1617   -2.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6986   -2.5910    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5674   -3.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7102   -1.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6523   -3.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5807   -3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6308   -3.2333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6308   -3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1692   -2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2290   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9464   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6608   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3753   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0898   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8042   -3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4203   -3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0362   -3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0362   -4.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2318   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5174   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9014   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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  1  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
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 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
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 27 23  1  0  0  0  0
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 21 29  1  0  0  0  0
 24 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 31 34  1  0  0  0  0
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 35 25  1  0  0  0  0
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 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 53 62  2  0  0  0  0
M  END
Download

3D MOL for HMDB0009925 (PIP[3'](16:0/18:1(9Z)))

HMDB0009925
     RDKit          3D
PIP[3'](16:0/18:1(9Z))
143143  0  0  0  0  0  0  0  0999 V2000
   -3.0631   -4.0944   -5.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -3.5604   -6.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -4.4673   -7.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -4.8287   -6.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -3.7137   -5.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -2.9102   -6.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -1.8362   -6.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -0.7107   -5.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.0807   -6.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    0.3337   -5.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -0.1259   -3.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   -0.9216   -3.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -1.4769   -2.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -2.3844   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -1.8996   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -3.1291   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -3.0406    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -2.3212    1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -1.5428    2.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -2.5007    3.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -2.0226    4.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8616   -1.4949    4.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -0.2789    4.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    0.9028    4.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.7927    5.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    2.2672    4.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    3.2902    4.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    4.7096    4.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    5.2666    3.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    5.1318    2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    5.7060    2.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    5.6920    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    4.4255    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4612    1.9762   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    2.9664   -2.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496    2.4679   -3.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    3.4884   -4.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    4.8095   -3.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -3.1199    5.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -3.3385    4.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -4.4503    5.6169 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6265   -5.8415    5.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -4.2220    7.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -4.3994    5.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -3.1332    5.1513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8419   -2.8256    3.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401   -3.6028    3.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1041   -0.6479    3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.7631    4.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.2991    5.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315   -1.7897    5.8010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4647   -2.2998    5.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8891   -1.9725    5.9946 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4328   -3.2570    6.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0316   -1.4207    4.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124   -0.8742    7.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -2.9411    6.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090   -4.0918    6.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -4.3911   -4.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434   -3.2738   -5.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -4.9096   -6.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -3.4759   -7.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -2.5468   -6.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -4.0349   -8.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -5.4510   -7.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -5.4780   -5.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -5.5582   -6.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -4.1419   -5.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -3.1338   -5.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -2.5456   -7.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -3.6563   -7.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436   -1.4257   -7.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -2.3404   -6.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    0.0072   -5.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -1.1421   -4.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    0.4761   -7.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    0.9496   -5.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -0.5634   -3.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    0.8233   -3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.3227   -4.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -1.7777   -4.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -1.9622   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.5911   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -2.9186   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -3.2957   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0009925 (PIP[3'](16:0/18:1(9Z)))


  Mrv1652304062012582D          

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M  END
> <DATABASE_ID>
HMDB0009925

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H82O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h17-18,35,38-43,46-49H,3-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b18-17-/t35-,38?,39?,40?,41?,42-,43+/m1/s1

> <INCHI_KEY>
YCJUQKBIQUCHID-IIOIPOTESA-N

> <FORMULA>
C43H82O16P2

> <MOLECULAR_WEIGHT>
917.0491

> <EXACT_MASS>
916.5078096

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
102.69700046415286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
9.397705532

> <ALOGPS_LOGS>
-4.95

> <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>
231.75930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0009925 (PIP[3'](16:0/18:1(9Z)))

HMDB0009925
     RDKit          3D
PIP[3'](16:0/18:1(9Z))
143143  0  0  0  0  0  0  0  0999 V2000
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M  END
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PDB for HMDB0009925 (PIP[3'](16:0/18:1(9Z)))

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0      29.893  -5.415   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      18.585  -5.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.087  -4.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.588  -5.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.089  -4.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.591  -5.415   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.092  -4.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.594  -5.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.743  -4.751   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      28.743  -3.423   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.084  -4.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.583  -5.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.081  -4.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.580  -5.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.078  -4.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.577  -5.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.076  -4.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.574  -5.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.191  -5.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.210  -4.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.741  -4.818   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.240  -4.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.176  -5.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.659  -5.232   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      36.297  -5.305   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      37.297  -4.687   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      42.520  -5.477   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      43.453  -4.589   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      41.598  -3.686   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      38.667  -3.491   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      32.900  -4.837   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.898  -5.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.895  -4.837   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      33.902  -5.415   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      34.904  -4.837   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      34.659  -6.188   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      34.926  -3.485   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      31.084  -6.492   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0      32.817  -6.686   0.000  0.00  0.00           H+0
HETATM   40  P   UNK     0      44.111  -6.035   0.000  0.00  0.00           P+0
HETATM   41  O   UNK     0      44.111  -7.347   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      45.116  -5.226   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      45.227  -6.105   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.300  -7.155   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.633  -6.385   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.967  -7.155   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.301  -6.385   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.635  -7.155   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.785  -6.492   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.934  -7.155   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      29.934  -8.483   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      20.966  -6.385   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.632  -7.155   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.283  -7.155   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.433  -6.492   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.583  -7.155   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.733  -6.492   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.883  -7.155   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.033  -6.492   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.183  -7.155   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.333  -6.492   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.483  -7.155   0.000  0.00  0.00           C+0
CONECT    1    9   33                                                       
CONECT    2    3   11                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    1                                                  
CONECT   10    9                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20   24   25                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   19   30                                                  
CONECT   25   19   35                                                       
CONECT   26   20                                                            
CONECT   27   23   40                                                       
CONECT   28   22                                                            
CONECT   29   21                                                            
CONECT   30   24                                                            
CONECT   31   32   34                                                       
CONECT   32   31   33   38   39                                             
CONECT   33   32    1                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36   37   25                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   50                                                       
CONECT   39   32                                                            
CONECT   40   27   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   45   52                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   38   51                                                  
CONECT   51   50                                                            
CONECT   52   44   53                                                       
CONECT   53   52   62                                                       
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   53                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END
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3D PDB for HMDB0009925 (PIP[3'](16:0/18:1(9Z)))

COMPND    HMDB0009925
HETATM    1  C1  UNL     1      -3.063  -4.094  -5.834  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.262  -3.560  -6.987  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.161  -4.467  -7.414  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.136  -4.829  -6.426  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.651  -3.714  -5.785  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.274  -2.910  -6.888  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.197  -1.836  -6.524  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.781  -0.711  -5.638  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.644   0.081  -6.071  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.400   0.334  -5.353  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.620  -0.126  -3.972  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.850  -0.922  -3.901  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.392  -1.477  -2.662  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.658  -2.384  -1.794  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.502  -1.900  -0.967  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.036  -3.129  -0.288  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.115  -3.041   0.668  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.879  -2.321   1.945  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.084  -1.543   2.036  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.677  -2.501   3.031  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.667  -2.023   4.305  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.862  -1.495   4.947  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.436  -0.279   4.577  1.00  0.00           O  
HETATM   24  C21 UNL     1       2.744   0.903   4.773  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.572   0.793   5.256  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.235   2.267   4.491  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.217   3.290   4.882  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.588   4.710   4.776  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.012   5.267   3.488  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.034   5.132   2.338  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.709   5.706   2.582  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.203   5.692   1.415  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.475   4.426   0.692  1.00  0.00           C  
HETATM   34  C30 UNL     1       0.619   3.848  -0.125  1.00  0.00           C  
HETATM   35  C31 UNL     1       0.249   2.509  -0.784  1.00  0.00           C  
HETATM   36  C32 UNL     1       1.461   1.976  -1.548  1.00  0.00           C  
HETATM   37  C33 UNL     1       1.838   2.966  -2.610  1.00  0.00           C  
HETATM   38  C34 UNL     1       3.050   2.468  -3.410  1.00  0.00           C  
HETATM   39  C35 UNL     1       3.363   3.488  -4.454  1.00  0.00           C  
HETATM   40  C36 UNL     1       3.675   4.810  -3.769  1.00  0.00           C  
HETATM   41  C37 UNL     1       1.014  -3.120   5.247  1.00  0.00           C  
HETATM   42  O5  UNL     1      -0.275  -3.338   4.783  1.00  0.00           O  
HETATM   43  P1  UNL     1      -1.162  -4.450   5.617  1.00  0.00           P  
HETATM   44  O6  UNL     1      -0.627  -5.841   5.285  1.00  0.00           O  
HETATM   45  O7  UNL     1      -0.925  -4.222   7.274  1.00  0.00           O  
HETATM   46  O8  UNL     1      -2.804  -4.399   5.289  1.00  0.00           O  
HETATM   47  C38 UNL     1      -3.312  -3.133   5.151  1.00  0.00           C  
HETATM   48  C39 UNL     1      -3.842  -2.826   3.778  1.00  0.00           C  
HETATM   49  O9  UNL     1      -4.940  -3.603   3.515  1.00  0.00           O  
HETATM   50  C40 UNL     1      -4.235  -1.370   3.638  1.00  0.00           C  
HETATM   51  O10 UNL     1      -3.104  -0.648   3.189  1.00  0.00           O  
HETATM   52  C41 UNL     1      -4.627  -0.763   4.951  1.00  0.00           C  
HETATM   53  O11 UNL     1      -3.481  -0.299   5.590  1.00  0.00           O  
HETATM   54  C42 UNL     1      -5.332  -1.790   5.801  1.00  0.00           C  
HETATM   55  O12 UNL     1      -6.465  -2.300   5.203  1.00  0.00           O  
HETATM   56  P2  UNL     1      -7.889  -1.973   5.995  1.00  0.00           P  
HETATM   57  O13 UNL     1      -8.433  -3.257   6.574  1.00  0.00           O  
HETATM   58  O14 UNL     1      -9.032  -1.421   4.860  1.00  0.00           O  
HETATM   59  O15 UNL     1      -7.712  -0.874   7.261  1.00  0.00           O  
HETATM   60  C43 UNL     1      -4.422  -2.941   6.151  1.00  0.00           C  
HETATM   61  O16 UNL     1      -5.209  -4.092   6.274  1.00  0.00           O  
HETATM   62  H1  UNL     1      -2.447  -4.391  -4.974  1.00  0.00           H  
HETATM   63  H2  UNL     1      -3.743  -3.274  -5.488  1.00  0.00           H  
HETATM   64  H3  UNL     1      -3.735  -4.910  -6.177  1.00  0.00           H  
HETATM   65  H4  UNL     1      -2.996  -3.476  -7.862  1.00  0.00           H  
HETATM   66  H5  UNL     1      -1.931  -2.547  -6.782  1.00  0.00           H  
HETATM   67  H6  UNL     1      -0.671  -4.035  -8.319  1.00  0.00           H  
HETATM   68  H7  UNL     1      -1.591  -5.451  -7.805  1.00  0.00           H  
HETATM   69  H8  UNL     1      -0.591  -5.478  -5.608  1.00  0.00           H  
HETATM   70  H9  UNL     1       0.570  -5.558  -6.937  1.00  0.00           H  
HETATM   71  H10 UNL     1       1.444  -4.142  -5.099  1.00  0.00           H  
HETATM   72  H11 UNL     1       0.001  -3.134  -5.136  1.00  0.00           H  
HETATM   73  H12 UNL     1       0.398  -2.546  -7.512  1.00  0.00           H  
HETATM   74  H13 UNL     1       1.773  -3.656  -7.571  1.00  0.00           H  
HETATM   75  H14 UNL     1       2.644  -1.426  -7.497  1.00  0.00           H  
HETATM   76  H15 UNL     1       3.131  -2.340  -6.076  1.00  0.00           H  
HETATM   77  H16 UNL     1       2.679   0.007  -5.659  1.00  0.00           H  
HETATM   78  H17 UNL     1       1.712  -1.142  -4.611  1.00  0.00           H  
HETATM   79  H18 UNL     1       0.731   0.476  -7.120  1.00  0.00           H  
HETATM   80  H19 UNL     1      -1.197   0.950  -5.817  1.00  0.00           H  
HETATM   81  H20 UNL     1       0.268  -0.563  -3.526  1.00  0.00           H  
HETATM   82  H21 UNL     1      -0.806   0.823  -3.370  1.00  0.00           H  
HETATM   83  H22 UNL     1      -2.730  -0.323  -4.375  1.00  0.00           H  
HETATM   84  H23 UNL     1      -1.800  -1.778  -4.644  1.00  0.00           H  
HETATM   85  H24 UNL     1      -3.420  -1.962  -2.870  1.00  0.00           H  
HETATM   86  H25 UNL     1      -2.745  -0.591  -2.014  1.00  0.00           H  
HETATM   87  H26 UNL     1      -2.378  -2.919  -1.073  1.00  0.00           H  
HETATM   88  H27 UNL     1      -1.299  -3.296  -2.407  1.00  0.00           H  
HETATM   89  H28 UNL     1       0.242  -1.388  -1.563  1.00  0.00           H  
HETATM   90  H29 UNL     1      -0.891  -1.151  -0.237  1.00  0.00           H  
HETATM   91  H30 UNL     1       0.381  -3.793  -1.146  1.00  0.00           H  
HETATM   92  H31 UNL     1      -0.834  -3.738   0.124  1.00  0.00           H  
HETATM   93  H32 UNL     1       2.041  -2.625   0.215  1.00  0.00           H  
HETATM   94  H33 UNL     1       1.417  -4.089   0.972  1.00  0.00           H  
HETATM   95  H34 UNL     1       0.833  -1.243   4.358  1.00  0.00           H  
HETATM   96  H35 UNL     1       3.723  -2.269   4.918  1.00  0.00           H  
HETATM   97  H36 UNL     1       2.671  -1.412   6.064  1.00  0.00           H  
HETATM   98  H37 UNL     1       3.487   2.416   3.415  1.00  0.00           H  
HETATM   99  H38 UNL     1       4.173   2.483   5.046  1.00  0.00           H  
HETATM  100  H39 UNL     1       1.309   3.078   4.267  1.00  0.00           H  
HETATM  101  H40 UNL     1       1.945   3.101   5.969  1.00  0.00           H  
HETATM  102  H41 UNL     1       3.480   4.849   5.482  1.00  0.00           H  
HETATM  103  H42 UNL     1       1.819   5.372   5.293  1.00  0.00           H  
HETATM  104  H43 UNL     1       3.940   4.729   3.157  1.00  0.00           H  
HETATM  105  H44 UNL     1       3.302   6.323   3.609  1.00  0.00           H  
HETATM  106  H45 UNL     1       2.497   5.532   1.440  1.00  0.00           H  
HETATM  107  H46 UNL     1       1.893   4.012   2.197  1.00  0.00           H  
HETATM  108  H47 UNL     1       0.146   5.191   3.417  1.00  0.00           H  
HETATM  109  H48 UNL     1       0.802   6.791   2.926  1.00  0.00           H  
HETATM  110  H49 UNL     1      -1.202   6.123   1.744  1.00  0.00           H  
HETATM  111  H50 UNL     1       0.150   6.476   0.643  1.00  0.00           H  
HETATM  112  H51 UNL     1      -0.770   3.659   1.463  1.00  0.00           H  
HETATM  113  H52 UNL     1      -1.432   4.521   0.081  1.00  0.00           H  
HETATM  114  H53 UNL     1       0.670   4.593  -1.035  1.00  0.00           H  
HETATM  115  H54 UNL     1       1.622   3.805   0.195  1.00  0.00           H  
HETATM  116  H55 UNL     1      -0.129   1.773  -0.071  1.00  0.00           H  
HETATM  117  H56 UNL     1      -0.538   2.688  -1.544  1.00  0.00           H  
HETATM  118  H57 UNL     1       1.148   1.018  -2.002  1.00  0.00           H  
HETATM  119  H58 UNL     1       2.309   1.790  -0.843  1.00  0.00           H  
HETATM  120  H59 UNL     1       1.017   3.166  -3.319  1.00  0.00           H  
HETATM  121  H60 UNL     1       2.126   3.927  -2.095  1.00  0.00           H  
HETATM  122  H61 UNL     1       2.871   1.459  -3.797  1.00  0.00           H  
HETATM  123  H62 UNL     1       3.901   2.429  -2.695  1.00  0.00           H  
HETATM  124  H63 UNL     1       2.448   3.611  -5.090  1.00  0.00           H  
HETATM  125  H64 UNL     1       4.174   3.195  -5.130  1.00  0.00           H  
HETATM  126  H65 UNL     1       4.270   5.431  -4.476  1.00  0.00           H  
HETATM  127  H66 UNL     1       4.231   4.559  -2.838  1.00  0.00           H  
HETATM  128  H67 UNL     1       2.772   5.389  -3.520  1.00  0.00           H  
HETATM  129  H68 UNL     1       1.668  -3.999   5.103  1.00  0.00           H  
HETATM  130  H69 UNL     1       1.094  -2.708   6.247  1.00  0.00           H  
HETATM  131  H70 UNL     1      -0.231  -4.829   7.639  1.00  0.00           H  
HETATM  132  H71 UNL     1      -2.507  -2.396   5.393  1.00  0.00           H  
HETATM  133  H72 UNL     1      -3.002  -2.992   3.071  1.00  0.00           H  
HETATM  134  H73 UNL     1      -5.162  -3.533   2.547  1.00  0.00           H  
HETATM  135  H74 UNL     1      -5.009  -1.226   2.852  1.00  0.00           H  
HETATM  136  H75 UNL     1      -3.345   0.020   2.496  1.00  0.00           H  
HETATM  137  H76 UNL     1      -5.257   0.125   4.752  1.00  0.00           H  
HETATM  138  H77 UNL     1      -3.118   0.456   5.033  1.00  0.00           H  
HETATM  139  H78 UNL     1      -5.651  -1.275   6.731  1.00  0.00           H  
HETATM  140  H79 UNL     1      -8.588  -1.041   4.060  1.00  0.00           H  
HETATM  141  H80 UNL     1      -7.670   0.067   6.947  1.00  0.00           H  
HETATM  142  H81 UNL     1      -4.016  -2.744   7.181  1.00  0.00           H  
HETATM  143  H82 UNL     1      -5.810  -3.937   7.045  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   10   79
CONECT   10   11   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   91   92
CONECT   17   18   93   94
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   95
CONECT   22   23   96   97
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   98   99
CONECT   27   28  100  101
CONECT   28   29  102  103
CONECT   29   30  104  105
CONECT   30   31  106  107
CONECT   31   32  108  109
CONECT   32   33  110  111
CONECT   33   34  112  113
CONECT   34   35  114  115
CONECT   35   36  116  117
CONECT   36   37  118  119
CONECT   37   38  120  121
CONECT   38   39  122  123
CONECT   39   40  124  125
CONECT   40  126  127  128
CONECT   41   42  129  130
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  131
CONECT   46   47
CONECT   47   48   60  132
CONECT   48   49   50  133
CONECT   49  134
CONECT   50   51   52  135
CONECT   51  136
CONECT   52   53   54  137
CONECT   53  138
CONECT   54   55   60  139
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  140
CONECT   59  141
CONECT   60   61  142
CONECT   61  143
END
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SMILES for HMDB0009925 (PIP[3'](16:0/18:1(9Z)))

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0009925 (PIP[3'](16:0/18:1(9Z)))

InChI=1S/C43H82O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h17-18,35,38-43,46-49H,3-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b18-17-/t35-,38?,39?,40?,41?,42-,43+/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC43H82O16P2
Average Molecular Weight917.0491
Monoisotopic Molecular Weight916.5078096
IUPAC Name{[(1R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=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/CCCCCCCC
InChI Identifier
InChI=1S/C43H82O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h17-18,35,38-43,46-49H,3-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b18-17-/t35-,38?,39?,40?,41?,42-,43+/m1/s1
InChI KeyYCJUQKBIQUCHID-IIOIPOTESA-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 Descriptors
Ontology
Not AvailableNot 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 Solubility0.01 g/LALOGPS
logP6.1ALOGPS
logP9.4ChemAxon
logS-5ALOGPS
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 Count41ChemAxon
Refractivity231.76 m³·mol⁻¹ChemAxon
Polarizability102.7 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]+286.98930932474
DeepCCS[M-H]-285.16430932474
DeepCCS[M-2H]-318.96130932474
DeepCCS[M+Na]+292.73630932474
AllCCS[M+H]+303.232859911
AllCCS[M+H-H2O]+303.632859911
AllCCS[M+NH4]+302.832859911
AllCCS[M+Na]+302.732859911
AllCCS[M-H]-302.032859911
AllCCS[M+Na-2H]-307.832859911
AllCCS[M+HCOO]-314.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PIP[3'](16:0/18:1(9Z)) 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[3'](16:0/18:1(9Z)) 10V, Positive-QTOFsplash10-014i-2111020219-45e61a8ab7eda1a0d7df2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP[3'](16:0/18:1(9Z)) 20V, Positive-QTOFsplash10-054o-9245050553-88d743b0d11ae453d7f02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP[3'](16:0/18:1(9Z)) 40V, Positive-QTOFsplash10-00ea-5429401000-2c812e63e24a431b89e42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP[3'](16:0/18:1(9Z)) 10V, Negative-QTOFsplash10-014i-0000000009-f05a6f85bb19ac5ea7e02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP[3'](16:0/18:1(9Z)) 20V, Negative-QTOFsplash10-07xr-6093106005-05901e4d7ea07cd7936c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP[3'](16:0/18:1(9Z)) 40V, Negative-QTOFsplash10-004i-9032000020-4d170eb90d4bd6b001212021-09-24Wishart 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 IDFDB027114
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5771760
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