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Showing metabocard for PIP(16:1(9Z)/PGF2alpha) (HMDB0278549)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 10:13:41 UTC
Update Date2022-11-30 20:01:48 UTC
HMDB IDHMDB0278549
Secondary Accession NumbersNone
Metabolite Identification
Common NamePIP(16:1(9Z)/PGF2alpha)
DescriptionPIP(16:1(9Z)/PGF2alpha) is an oxidized phosphatidylinositol phosphate (PIP). As other PIPs, oxidized 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. Phosphatidylinositol phosphates can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PIP(16:1(9Z)/PGF2alpha), in particular, consists of one chain of 9Z-hexadecenoyl at the C-1 position and one chain of Prostaglandin F2alpha at the C-2 position. 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. Phosphatidylinositol phosphates are usually present at low levels only in tissues, typically at about 1 to 3% of the concentration of phosphatidylinositol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0278549 (PIP(16:1(9Z)/PGF2alpha))


  Mrv1652309132112142D          

 66 67  0  0  1  0            999 V2000
    0.1531   -2.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -1.9742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5332   -1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4483   -0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    0.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8148    0.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875    0.6786    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1738    1.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5856    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2394    1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 59 65  1  0  0  0  0
 49 65  1  0  0  0  0
 65 66  1  6  0  0  0
M  END
Download

3D MOL for HMDB0278549 (PIP(16:1(9Z)/PGF2alpha))

HMDB0278549
     RDKit          3D
PIP(16:1(9Z)/PGF2alpha)
146147  0  0  0  0  0  0  0  0999 V2000
   14.8190   -0.8965    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7435   -2.3870    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4325   -2.9189    1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2749   -2.2670    2.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809   -2.7610    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8209   -2.4734    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735   -1.0297    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9324   -0.3110   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438   -0.8586   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -0.6151   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    0.8232   -2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    1.5852   -1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    3.0241   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    3.8639   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    3.5475   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    2.2910   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.7403   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    1.6274   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    0.4621   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    0.5571   -0.7235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7154    1.5641   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.8897   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    0.9405   -2.4009 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8368   -0.4541   -2.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    1.3699   -3.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    2.0728   -2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.7912   -1.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.7862   -4.4177    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2306   -5.6884   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9843   -6.9079    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -0.0582   -1.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0638   -0.7746   -2.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    1.2574   -2.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8701    2.1415   -1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970    2.5519   -3.5586 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1765    2.8969   -4.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    3.8283   -3.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705    1.1616   -4.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9042   -0.6260    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2932   -0.3351    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3643   -0.6322    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5694   -2.9020    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7276   -2.6248    3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4612   -2.6345    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4273   -4.0105    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3626   -1.1601    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3390   -2.4677    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0940   -2.3462    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458   -3.8629    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792   -2.9785   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876   -2.9786    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071   -0.5281    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1251    0.7643   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292   -0.3295   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794   -1.9271   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -1.1362   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430   -1.0631   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045    0.9181   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0278549 (PIP(16:1(9Z)/PGF2alpha))


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M  END
> <DATABASE_ID>
HMDB0278549

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CC=CCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](C=C[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(49)60-30-33-31-61-66(58,59)64-45-43(54)42(53)40(51)34(24-20-17-18-22-26-39(50)62-33)36(47)29-37(48)35(28-27-32(46)23-19-6-4-2)41(52)44(45)63-65(55,56)57/h10-11,17,20,27-28,32-37,40-48,51-54H,3-9,12-16,18-19,21-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b11-10-,20-17+,28-27-/t32-,33+,34-,35-,36-,37+,40+,41+,42-,43+,44+,45-/m0/s1

> <INCHI_KEY>
LRTLGBDXYXGWCM-PZIPKDGTSA-N

> <FORMULA>
C45H80O19P2

> <MOLECULAR_WEIGHT>
987.064

> <EXACT_MASS>
986.476904352

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.3942107496307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,6R,12E,15S,16S,18R,19S,20R,21R,22R,23S,24R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,16,18,20,22,23,24-heptahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracos-12-en-21-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
4.634338375666666

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8950501543120097

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9562174730900752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.91901031915733

> <JCHEM_POLAR_SURFACE_AREA>
316.72999999999996

> <JCHEM_REFRACTIVITY>
246.05480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,6R,12E,15S,16S,18R,19S,20R,21R,22R,23S,24R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,16,18,20,22,23,24-heptahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracos-12-en-21-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0278549 (PIP(16:1(9Z)/PGF2alpha))

HMDB0278549
     RDKit          3D
PIP(16:1(9Z)/PGF2alpha)
146147  0  0  0  0  0  0  0  0999 V2000
   14.8190   -0.8965    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7435   -2.3870    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4325   -2.9189    1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2749   -2.2670    2.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809   -2.7610    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8209   -2.4734    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735   -1.0297    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9324   -0.3110   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438   -0.8586   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -0.6151   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    0.8232   -2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    1.5852   -1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    3.0241   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    3.8639   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    3.5475   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    2.2910   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.7403   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    1.6274   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    0.4621   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    0.5571   -0.7235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7154    1.5641   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.8897   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    0.9405   -2.4009 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8368   -0.4541   -2.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    1.3699   -3.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    2.0728   -2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.7912   -1.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7850    3.0904   -0.6867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3124    4.1862   -1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    3.0701    0.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3954    4.2395    0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    2.9686    1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8244    3.9123    2.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    1.5692    2.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0773    1.6792    3.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    0.3691    4.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -0.6987    3.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -0.8101    2.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    0.2645    2.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.3183    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    0.8129    1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    1.7292    2.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    0.8480    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640    1.0524    2.7753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3284    1.9996    2.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7081   -0.3244    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.7223    0.9651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7622   -2.0456    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602    0.1171   -0.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3931    0.0041   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2719   -0.8288    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7266   -0.7538   -0.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8476   -0.7029   -1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4758   -1.9425    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9706   -3.2428   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7862   -4.4177    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2306   -5.6884   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9843   -6.9079    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -0.0582   -1.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0638   -0.7746   -2.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    1.2574   -2.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8701    2.1415   -1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970    2.5519   -3.5586 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1765    2.8969   -4.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    3.8283   -3.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705    1.1616   -4.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9042   -0.6260    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2932   -0.3351    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3643   -0.6322    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5694   -2.9020    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7276   -2.6248    3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4612   -2.6345    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4273   -4.0105    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3626   -1.1601    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3390   -2.4677    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0940   -2.3462    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458   -3.8629    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792   -2.9785   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876   -2.9786    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071   -0.5281    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1251    0.7643   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292   -0.3295   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794   -1.9271   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -1.1362   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430   -1.0631   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045    0.9181   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4365    1.2523   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262    1.4326   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    1.1522   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662    3.1444   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3351    3.4904   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    4.9505   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569    3.8641   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    4.4296   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    3.5331   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.2378   -2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44120  1  1
 45121  1  0
 46122  1  0
 46123  1  0
 47124  1  1
 48125  1  0
 49126  1  1
 50127  1  0
 51128  1  0
 52129  1  1
 53130  1  0
 54131  1  0
 54132  1  0
 55133  1  0
 55134  1  0
 56135  1  0
 56136  1  0
 57137  1  0
 57138  1  0
 58139  1  0
 58140  1  0
 58141  1  0
 59142  1  1
 60143  1  0
 61144  1  6
 65145  1  0
 66146  1  0
M  END
Download

PDB for HMDB0278549 (PIP(16:1(9Z)/PGF2alpha))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0       0.286  -4.925   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.310  -3.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.566  -2.294   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.995  -2.669   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.667  -0.705   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.837  -0.169   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.845   0.369   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.388   0.060   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       4.643   1.267   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       3.597   2.539   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.943   2.932   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.987   2.128   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.573   2.208   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.828   1.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.969   2.569   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.524   3.120   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.950   3.853   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.904   5.443   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.371   3.039   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.915   3.431   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.152   2.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.363   3.452   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.760   2.706   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.980   3.718   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.453   3.120   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.685   4.126   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.184   3.661   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.524   2.159   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.995   1.702   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.335   0.201   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.205  -0.845   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.545  -2.347   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.414  -3.393   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.260  -0.075   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.635  -1.183   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.269  -0.786   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.145  -2.510   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.261  -3.786   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.594  -3.796   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.371  -4.759   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.900  -4.216   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.195  -3.756   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.724  -4.402   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.582  -5.719   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.103  -7.241   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.819  -4.747   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.316  -3.039   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.835  -3.516   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.454  -1.451   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.994  -1.120   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.703  -1.507   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.285  -1.998   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.715  -0.213   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.370  -3.574   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.033  -5.483   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.010  -6.824   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.684  -8.387   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.833  -9.413   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.255   1.109   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.268   2.645   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0       1.090   4.031   0.000  0.00  0.00           P+0
HETATM   62  O   UNK     0       1.584   5.596   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -0.526   3.890   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.303   4.942   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.547  -0.126   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       6.003  -0.092   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   59                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   14   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    2   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   65                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59    7   60   65                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61                                                            
CONECT   65   59   49   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END
Download

3D PDB for HMDB0278549 (PIP(16:1(9Z)/PGF2alpha))

COMPND    HMDB0278549
HETATM    1  C1  UNL     1      14.819  -0.896   2.133  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.744  -2.387   2.319  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.432  -2.919   1.709  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.275  -2.267   2.409  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.981  -2.761   1.874  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.821  -2.473   0.403  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.873  -1.030   0.177  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.932  -0.311  -0.347  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.644  -0.859  -0.803  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.435  -0.615  -2.281  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.448   0.823  -2.627  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.309   1.585  -1.946  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.348   3.024  -2.319  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.285   3.864  -1.718  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.883   3.548  -2.024  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.356   2.291  -1.501  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.723   1.740  -0.424  1.00  0.00           O  
HETATM   18  O2  UNL     1       3.380   1.627  -2.213  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.721   0.462  -1.943  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.845   0.557  -0.723  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.715   1.564  -0.960  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.475   0.890  -0.971  1.00  0.00           O  
HETATM   23  P1  UNL     1      -1.327   0.940  -2.401  1.00  0.00           P  
HETATM   24  O4  UNL     1      -1.837  -0.454  -2.682  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.283   1.370  -3.658  1.00  0.00           O  
HETATM   26  O6  UNL     1      -2.573   2.073  -2.389  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.540   1.791  -1.424  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.785   3.090  -0.687  1.00  0.00           C  
HETATM   29  O7  UNL     1      -3.312   4.186  -1.408  1.00  0.00           O  
HETATM   30  C22 UNL     1      -3.103   3.070   0.684  1.00  0.00           C  
HETATM   31  O8  UNL     1      -2.395   4.239   0.852  1.00  0.00           O  
HETATM   32  C23 UNL     1      -4.107   2.969   1.812  1.00  0.00           C  
HETATM   33  O9  UNL     1      -3.824   3.912   2.810  1.00  0.00           O  
HETATM   34  C24 UNL     1      -4.023   1.569   2.402  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.077   1.679   3.577  1.00  0.00           C  
HETATM   36  C26 UNL     1      -2.724   0.369   4.178  1.00  0.00           C  
HETATM   37  C27 UNL     1      -2.317  -0.699   3.556  1.00  0.00           C  
HETATM   38  C28 UNL     1      -1.230  -0.810   2.545  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.200   0.264   2.618  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.125  -0.318   2.125  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.981   0.813   1.722  1.00  0.00           C  
HETATM   42  O10 UNL     1       2.205   1.729   2.544  1.00  0.00           O  
HETATM   43  O11 UNL     1       2.519   0.848   0.458  1.00  0.00           O  
HETATM   44  C32 UNL     1      -5.364   1.052   2.775  1.00  0.00           C  
HETATM   45  O12 UNL     1      -6.328   2.000   2.387  1.00  0.00           O  
HETATM   46  C33 UNL     1      -5.708  -0.324   2.359  1.00  0.00           C  
HETATM   47  C34 UNL     1      -5.364  -0.722   0.965  1.00  0.00           C  
HETATM   48  O13 UNL     1      -5.762  -2.046   0.778  1.00  0.00           O  
HETATM   49  C35 UNL     1      -5.960   0.117  -0.109  1.00  0.00           C  
HETATM   50  C36 UNL     1      -7.393   0.004  -0.343  1.00  0.00           C  
HETATM   51  C37 UNL     1      -8.272  -0.829   0.126  1.00  0.00           C  
HETATM   52  C38 UNL     1      -9.727  -0.754  -0.262  1.00  0.00           C  
HETATM   53  O14 UNL     1      -9.848  -0.703  -1.662  1.00  0.00           O  
HETATM   54  C39 UNL     1     -10.476  -1.943   0.227  1.00  0.00           C  
HETATM   55  C40 UNL     1      -9.971  -3.243  -0.315  1.00  0.00           C  
HETATM   56  C41 UNL     1     -10.786  -4.418   0.229  1.00  0.00           C  
HETATM   57  C42 UNL     1     -10.231  -5.688  -0.356  1.00  0.00           C  
HETATM   58  C43 UNL     1     -10.984  -6.908   0.135  1.00  0.00           C  
HETATM   59  C44 UNL     1      -5.228  -0.058  -1.443  1.00  0.00           C  
HETATM   60  O15 UNL     1      -6.064  -0.775  -2.280  1.00  0.00           O  
HETATM   61  C45 UNL     1      -4.803   1.257  -2.026  1.00  0.00           C  
HETATM   62  O16 UNL     1      -5.870   2.141  -1.983  1.00  0.00           O  
HETATM   63  P2  UNL     1      -6.397   2.552  -3.559  1.00  0.00           P  
HETATM   64  O17 UNL     1      -5.177   2.897  -4.404  1.00  0.00           O  
HETATM   65  O18 UNL     1      -7.475   3.828  -3.441  1.00  0.00           O  
HETATM   66  O19 UNL     1      -7.070   1.162  -4.211  1.00  0.00           O  
HETATM   67  H1  UNL     1      15.904  -0.626   2.098  1.00  0.00           H  
HETATM   68  H2  UNL     1      14.293  -0.335   2.920  1.00  0.00           H  
HETATM   69  H3  UNL     1      14.364  -0.632   1.140  1.00  0.00           H  
HETATM   70  H4  UNL     1      15.569  -2.902   1.794  1.00  0.00           H  
HETATM   71  H5  UNL     1      14.728  -2.625   3.402  1.00  0.00           H  
HETATM   72  H6  UNL     1      13.461  -2.634   0.626  1.00  0.00           H  
HETATM   73  H7  UNL     1      13.427  -4.010   1.821  1.00  0.00           H  
HETATM   74  H8  UNL     1      12.363  -1.160   2.302  1.00  0.00           H  
HETATM   75  H9  UNL     1      12.339  -2.468   3.523  1.00  0.00           H  
HETATM   76  H10 UNL     1      10.094  -2.346   2.417  1.00  0.00           H  
HETATM   77  H11 UNL     1      10.946  -3.863   2.028  1.00  0.00           H  
HETATM   78  H12 UNL     1      11.679  -2.979  -0.142  1.00  0.00           H  
HETATM   79  H13 UNL     1       9.888  -2.979   0.084  1.00  0.00           H  
HETATM   80  H14 UNL     1      11.807  -0.528   0.484  1.00  0.00           H  
HETATM   81  H15 UNL     1      10.125   0.764  -0.449  1.00  0.00           H  
HETATM   82  H16 UNL     1       7.829  -0.329  -0.252  1.00  0.00           H  
HETATM   83  H17 UNL     1       8.479  -1.927  -0.598  1.00  0.00           H  
HETATM   84  H18 UNL     1       9.203  -1.136  -2.889  1.00  0.00           H  
HETATM   85  H19 UNL     1       7.443  -1.063  -2.529  1.00  0.00           H  
HETATM   86  H20 UNL     1       8.305   0.918  -3.739  1.00  0.00           H  
HETATM   87  H21 UNL     1       9.437   1.252  -2.359  1.00  0.00           H  
HETATM   88  H22 UNL     1       7.326   1.433  -0.863  1.00  0.00           H  
HETATM   89  H23 UNL     1       6.363   1.152  -2.351  1.00  0.00           H  
HETATM   90  H24 UNL     1       7.366   3.144  -3.454  1.00  0.00           H  
HETATM   91  H25 UNL     1       8.335   3.490  -2.002  1.00  0.00           H  
HETATM   92  H26 UNL     1       6.528   4.950  -1.983  1.00  0.00           H  
HETATM   93  H27 UNL     1       6.457   3.864  -0.603  1.00  0.00           H  
HETATM   94  H28 UNL     1       4.250   4.430  -1.739  1.00  0.00           H  
HETATM   95  H29 UNL     1       4.784   3.533  -3.155  1.00  0.00           H  
HETATM   96  H30 UNL     1       2.035   0.238  -2.813  1.00  0.00           H  
HETATM   97  H31 UNL     1       3.408  -0.427  -1.874  1.00  0.00           H  
HETATM   98  H32 UNL     1       1.338  -0.451  -0.654  1.00  0.00           H  
HETATM   99  H33 UNL     1       0.676   2.308  -0.137  1.00  0.00           H  
HETATM  100  H34 UNL     1       0.911   2.134  -1.899  1.00  0.00           H  
HETATM  101  H35 UNL     1      -0.552   2.207  -4.123  1.00  0.00           H  
HETATM  102  H36 UNL     1      -3.173   1.058  -0.696  1.00  0.00           H  
HETATM  103  H37 UNL     1      -4.858   3.290  -0.500  1.00  0.00           H  
HETATM  104  H38 UNL     1      -2.347   4.117  -1.607  1.00  0.00           H  
HETATM  105  H39 UNL     1      -2.381   2.200   0.722  1.00  0.00           H  
HETATM  106  H40 UNL     1      -1.760   4.196   1.607  1.00  0.00           H  
HETATM  107  H41 UNL     1      -5.126   3.134   1.408  1.00  0.00           H  
HETATM  108  H42 UNL     1      -4.711   4.185   3.183  1.00  0.00           H  
HETATM  109  H43 UNL     1      -3.548   0.930   1.667  1.00  0.00           H  
HETATM  110  H44 UNL     1      -3.595   2.342   4.304  1.00  0.00           H  
HETATM  111  H45 UNL     1      -2.140   2.188   3.320  1.00  0.00           H  
HETATM  112  H46 UNL     1      -2.824   0.316   5.268  1.00  0.00           H  
HETATM  113  H47 UNL     1      -2.816  -1.664   3.781  1.00  0.00           H  
HETATM  114  H48 UNL     1      -0.684  -1.791   2.688  1.00  0.00           H  
HETATM  115  H49 UNL     1      -1.662  -0.920   1.505  1.00  0.00           H  
HETATM  116  H50 UNL     1      -0.519   1.065   1.887  1.00  0.00           H  
HETATM  117  H51 UNL     1      -0.113   0.765   3.579  1.00  0.00           H  
HETATM  118  H52 UNL     1       1.586  -0.906   2.969  1.00  0.00           H  
HETATM  119  H53 UNL     1       0.934  -0.969   1.264  1.00  0.00           H  
HETATM  120  H54 UNL     1      -5.410   1.074   3.906  1.00  0.00           H  
HETATM  121  H55 UNL     1      -7.065   2.052   3.046  1.00  0.00           H  
HETATM  122  H56 UNL     1      -5.194  -1.037   3.041  1.00  0.00           H  
HETATM  123  H57 UNL     1      -6.804  -0.451   2.500  1.00  0.00           H  
HETATM  124  H58 UNL     1      -4.230  -0.796   0.831  1.00  0.00           H  
HETATM  125  H59 UNL     1      -5.876  -2.484   1.639  1.00  0.00           H  
HETATM  126  H60 UNL     1      -5.755   1.184   0.167  1.00  0.00           H  
HETATM  127  H61 UNL     1      -7.805   0.771  -1.049  1.00  0.00           H  
HETATM  128  H62 UNL     1      -7.988  -1.609   0.813  1.00  0.00           H  
HETATM  129  H63 UNL     1     -10.174   0.190   0.111  1.00  0.00           H  
HETATM  130  H64 UNL     1      -9.131  -1.320  -1.996  1.00  0.00           H  
HETATM  131  H65 UNL     1     -10.441  -2.015   1.347  1.00  0.00           H  
HETATM  132  H66 UNL     1     -11.541  -1.825  -0.043  1.00  0.00           H  
HETATM  133  H67 UNL     1     -10.005  -3.276  -1.416  1.00  0.00           H  
HETATM  134  H68 UNL     1      -8.926  -3.453  -0.006  1.00  0.00           H  
HETATM  135  H69 UNL     1     -10.718  -4.462   1.332  1.00  0.00           H  
HETATM  136  H70 UNL     1     -11.861  -4.318  -0.038  1.00  0.00           H  
HETATM  137  H71 UNL     1      -9.181  -5.805  -0.003  1.00  0.00           H  
HETATM  138  H72 UNL     1     -10.257  -5.703  -1.450  1.00  0.00           H  
HETATM  139  H73 UNL     1     -11.939  -7.060  -0.418  1.00  0.00           H  
HETATM  140  H74 UNL     1     -11.203  -6.876   1.207  1.00  0.00           H  
HETATM  141  H75 UNL     1     -10.354  -7.796  -0.064  1.00  0.00           H  
HETATM  142  H76 UNL     1      -4.340  -0.707  -1.223  1.00  0.00           H  
HETATM  143  H77 UNL     1      -5.589  -1.432  -2.851  1.00  0.00           H  
HETATM  144  H78 UNL     1      -4.586   1.074  -3.103  1.00  0.00           H  
HETATM  145  H79 UNL     1      -7.592   4.140  -2.516  1.00  0.00           H  
HETATM  146  H80 UNL     1      -7.616   1.314  -5.019  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8    8   80
CONECT    8    9   81
CONECT    9   10   82   83
CONECT   10   11   84   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   94   95
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   96   97
CONECT   20   21   43   98
CONECT   21   22   99  100
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25  101
CONECT   26   27
CONECT   27   28   61  102
CONECT   28   29   30  103
CONECT   29  104
CONECT   30   31   32  105
CONECT   31  106
CONECT   32   33   34  107
CONECT   33  108
CONECT   34   35   44  109
CONECT   35   36  110  111
CONECT   36   37   37  112
CONECT   37   38  113
CONECT   38   39  114  115
CONECT   39   40  116  117
CONECT   40   41  118  119
CONECT   41   42   42   43
CONECT   44   45   46  120
CONECT   45  121
CONECT   46   47  122  123
CONECT   47   48   49  124
CONECT   48  125
CONECT   49   50   59  126
CONECT   50   51   51  127
CONECT   51   52  128
CONECT   52   53   54  129
CONECT   53  130
CONECT   54   55  131  132
CONECT   55   56  133  134
CONECT   56   57  135  136
CONECT   57   58  137  138
CONECT   58  139  140  141
CONECT   59   60   61  142
CONECT   60  143
CONECT   61   62  144
CONECT   62   63
CONECT   63   64   64   65   66
CONECT   65  145
CONECT   66  146
END
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SMILES for HMDB0278549 (PIP(16:1(9Z)/PGF2alpha))

CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CC=CCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](C=C[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(O)(O)=O
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INCHI for HMDB0278549 (PIP(16:1(9Z)/PGF2alpha))

InChI=1S/C45H80O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(49)60-30-33-31-61-66(58,59)64-45-43(54)42(53)40(51)34(24-20-17-18-22-26-39(50)62-33)36(47)29-37(48)35(28-27-32(46)23-19-6-4-2)41(52)44(45)63-65(55,56)57/h10-11,17,20,27-28,32-37,40-48,51-54H,3-9,12-16,18-19,21-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b11-10-,20-17+,28-27-/t32-,33+,34-,35-,36-,37+,40+,41+,42-,43+,44+,45-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[(1S,6R,12Z,15S,16S,18R,19S,20R,21R,22R,23S,24R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,16,18,20,22,23,24-heptahydroxy-19-[(1Z,3S)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3-phosphabicyclo[13.6.3]tetracos-12-en-21-yl]oxy}phosphonateGenerator
PIP(16:1(9Z)/pgf2a)Generator
PIP(16:1(9Z)/pgf2α)Generator
Chemical FormulaC45H80O19P2
Average Molecular Weight987.064
Monoisotopic Molecular Weight986.476904352
IUPAC Name{[(1S,6R,12E,15S,16S,18R,19S,20R,21R,22R,23S,24R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,16,18,20,22,23,24-heptahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracos-12-en-21-yl]oxy}phosphonic acid
Traditional Name[(1S,6R,12E,15S,16S,18R,19S,20R,21R,22R,23S,24R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,16,18,20,22,23,24-heptahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracos-12-en-21-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CC=CCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](C=C[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(O)(O)=O
InChI Identifier
InChI=1S/C45H80O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(49)60-30-33-31-61-66(58,59)64-45-43(54)42(53)40(51)34(24-20-17-18-22-26-39(50)62-33)36(47)29-37(48)35(28-27-32(46)23-19-6-4-2)41(52)44(45)63-65(55,56)57/h10-11,17,20,27-28,32-37,40-48,51-54H,3-9,12-16,18-19,21-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b11-10-,20-17+,28-27-/t32-,33+,34-,35-,36-,37+,40+,41+,42-,43+,44+,45-/m0/s1
InChI KeyLRTLGBDXYXGWCM-PZIPKDGTSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.87ALOGPS
logP4.63ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)0.96ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area316.73 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity246.05 m³·mol⁻¹ChemAxon
Polarizability103.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+302.67432859911
AllCCS[M+H-H2O]+303.11432859911
AllCCS[M+Na]+302.09332859911
AllCCS[M+NH4]+302.22832859911
AllCCS[M-H]-309.96432859911
AllCCS[M+Na-2H]-316.54632859911
AllCCS[M+HCOO]-323.74232859911
DeepCCS[M+H]+298.88930932474
DeepCCS[M-H]-297.16530932474
DeepCCS[M-2H]-332.17430932474
DeepCCS[M+Na]+305.64230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGF2alpha) 10V, Positive-QTOFsplash10-00kr-0000000009-527707f5331d11f501a22021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGF2alpha) 20V, Positive-QTOFsplash10-0gi9-2000000059-49623a35b6396a48ed122021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGF2alpha) 40V, Positive-QTOFsplash10-02ni-6400001900-0792c7ed0f9185e526382021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGF2alpha) 10V, Negative-QTOFsplash10-000i-0000000009-7841b74330ba03f091a12021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGF2alpha) 20V, Negative-QTOFsplash10-000i-3010000309-f99014ea3450b64ab8fa2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGF2alpha) 40V, Negative-QTOFsplash10-00n0-4000009413-c6b9b1204384b6bb34752021-10-19Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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