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Showing metabocard for PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI) (HMDB0280431)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 14:29:34 UTC
Update Date2022-11-30 20:02:41 UTC
HMDB IDHMDB0280431
Secondary Accession NumbersNone
Metabolite Identification
Common NamePIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI)
DescriptionPIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI) 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(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI), in particular, consists of one chain of 10Z,13Z,16Z,19Z-docosatetraenoyl at the C-1 position and one chain of 5-iso Prostaglandin F2alpha-VI 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0280431 (PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI))


  Mrv1652309132116292D          

 70 71  0  0  1  0            999 V2000
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   -0.4060    2.1934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3569    2.6425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7139    3.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3626    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    3.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    2.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5470    1.7946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for HMDB0280431 (PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI))

HMDB0280431
     RDKit          3D
PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI)
152153  0  0  0  0  0  0  0  0999 V2000
   18.2964   -3.1374    1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2347   -3.0760    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7430   -2.2120   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1260   -1.1254   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8719   -0.6199    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329   -0.5483   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2321    0.5576   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5059    1.8574   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5389    2.6549   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3273    2.3931    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5382    1.1791   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0493    0.6427    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7728    0.5542    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7338    0.9346    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478    2.0528    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    2.4376    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    1.3175   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    1.8917   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    0.9460   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720   -0.3316   -2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -1.1238   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -1.3598   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -2.2799   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -0.5875   -1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7121    1.0972   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.9855    0.1194   -1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103   -0.6012    2.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4635   -1.9582    3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248    0.0375    2.6977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0106    0.6225    4.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668    2.2864    3.9694 P   0  0  0  0  0  5  0  0  0  0  0  0
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   19.2782   -3.0095    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4685   -1.2730    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0280431 (PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI))


  Mrv1652309132116292D          

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 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
  7 63  1  0  0  0  0
 63 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
 63 69  1  0  0  0  0
 53 69  1  0  0  0  0
 69 70  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0280431

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H82O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-42(53)64-34-37-35-65-70(62,63)68-49-47(58)46(57)44(55)38(28-25-26-30-43(54)66-37)40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)48(49)67-69(59,60)61/h5,7,9-10,12-13,15-16,25-26,31-32,36-41,44-52,55-58H,3-4,6,8,11,14,17-24,27-30,33-35H2,1-2H3,(H,62,63)(H2,59,60,61)/b7-5-,10-9-,13-12-,16-15-,26-25-,32-31-/t36-,37-,38-,39+,40+,41-,44-,45?,46+,47-,48-,49+/m1/s1

> <INCHI_KEY>
NHEDAOJFXWLSGM-ZLVDEXIZSA-N

> <FORMULA>
C49H82O19P2

> <MOLECULAR_WEIGHT>
1037.124

> <EXACT_MASS>
1036.492554416

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
107.56592373985254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-6-{[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]methyl}-3,14,16,18,20,21,22-heptahydroxy-17-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[11.6.3]docos-10-en-19-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
5.326848065666668

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8950501427187083

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9562174713138898

> <JCHEM_PKA_STRONGEST_BASIC>
-2.919010319159657

> <JCHEM_POLAR_SURFACE_AREA>
316.72999999999996

> <JCHEM_REFRACTIVITY>
267.8086

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-6-{[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]methyl}-3,14,16,18,20,21,22-heptahydroxy-17-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[11.6.3]docos-10-en-19-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0280431 (PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI))

HMDB0280431
     RDKit          3D
PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI)
152153  0  0  0  0  0  0  0  0999 V2000
   18.2964   -3.1374    1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2347   -3.0760    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7430   -2.2120   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1260   -1.1254   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8719   -0.6199    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329   -0.5483   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2321    0.5576   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5059    1.8574   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5389    2.6549   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3273    2.3931    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5382    1.1791   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0493    0.6427    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7728    0.5542    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7338    0.9346    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478    2.0528    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8087   -1.8869   -1.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0288   -2.2272   -2.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176   -0.9850   -3.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.8781   -3.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -1.4393   -3.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -0.2069   -2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9079   -0.9352   -1.6965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2269   -1.1192   -3.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2271    1.9544    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5346    1.6801    1.6068 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5958    1.2388    2.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4103   -0.6012    2.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4635   -1.9582    3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248    0.0375    2.6977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0106    0.6225    4.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5008    1.9171   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7390    3.1893    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.0090    0.3659   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8905   -0.9856   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195   -0.2006    3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118   -2.2172    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    0.9877    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    3.8985    4.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270    3.8643    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 40 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 53 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 67 70  1  0
 47 26  1  0
 65 33  1  0
  1 71  1  0
  1 72  1  0
  1 73  1  0
  2 74  1  0
  2 75  1  0
  3 76  1  0
  4 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  7 81  1  0
  8 82  1  0
  8 83  1  0
  9 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  0
 13 89  1  0
 14 90  1  0
 14 91  1  0
 15 92  1  0
 15 93  1  0
 16 94  1  0
 16 95  1  0
 17 96  1  0
 17 97  1  0
 18 98  1  0
 18 99  1  0
 19100  1  0
 19101  1  0
 20102  1  0
 20103  1  0
 21104  1  0
 21105  1  0
 25106  1  0
 25107  1  0
 26108  1  6
 27109  1  0
 27110  1  0
 31111  1  0
 33112  1  6
 34113  1  1
 35114  1  0
 36115  1  1
 37116  1  0
 38117  1  6
 39118  1  0
 40119  1  1
 41120  1  0
 41121  1  0
 42122  1  0
 43123  1  0
 44124  1  0
 44125  1  0
 48126  1  6
 49127  1  0
 50128  1  0
 50129  1  0
 51130  1  6
 52131  1  0
 53132  1  1
 54133  1  0
 55134  1  0
 56135  1  1
 57136  1  0
 58137  1  0
 58138  1  0
 59139  1  0
 59140  1  0
 60141  1  0
 60142  1  0
 61143  1  0
 61144  1  0
 62145  1  0
 62146  1  0
 62147  1  0
 63148  1  1
 64149  1  0
 65150  1  6
 69151  1  0
 70152  1  0
M  END
Download

PDB for HMDB0280431 (PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI))

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      -2.859   0.084   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.559   1.049   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.569   2.682   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.221   2.600   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.758   4.094   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.814   5.358   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.666   4.933   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.333   6.199   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       2.130   4.646   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       2.543   6.523   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.460   5.836   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.897   4.870   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.445   4.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.621   3.350   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.158   4.413   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.776   4.896   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.342   5.322   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.498   6.877   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.690   4.388   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.200   4.806   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.289   3.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.524   4.609   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.725   3.574   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.996   4.517   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.337   3.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.747   4.413   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.092   3.554   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.540   4.172   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.725   5.701   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.493   6.626   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.677   8.154   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.094   8.759   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.326   7.835   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.742   8.439   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.927   9.968   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.343  10.572   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.528  12.101   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.296  13.026   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.481  14.555   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.019   1.822   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.487   0.332   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.665  -0.996   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.389  -0.847   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.917  -1.516   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.286  -1.744   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.689  -1.298   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.556  -0.214   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.167   1.183   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.346   2.699   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.622   0.621   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.139   0.809   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.295  -0.329   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.208   2.353   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.177   0.951   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.728   1.037   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.564   2.488   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.739   4.316   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.359   1.999   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.786   0.954   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.269   0.253   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.160  -1.141   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.698  -1.072   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.331   5.508   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.992   7.471   0.000  0.00  0.00           O+0
HETATM   65  P   UNK     0       1.292   9.152   0.000  0.00  0.00           P+0
HETATM   66  O   UNK     0       2.196  10.531   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.341   9.477   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.075  10.315   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       2.865   3.861   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       4.342   3.561   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   63                                                  
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   40                                                  
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   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   14   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    2   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   69                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63    7   64   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65                                                            
CONECT   69   63   53   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END
Download

3D PDB for HMDB0280431 (PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI))

COMPND    HMDB0280431
HETATM    1  C1  UNL     1      18.296  -3.137   1.999  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.235  -3.076   0.878  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.743  -2.212  -0.199  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.126  -1.125  -0.571  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.872  -0.620   0.014  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.833  -0.548  -1.043  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.232   0.558  -1.424  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.506   1.857  -0.866  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.539   2.655  -0.163  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.327   2.393   0.158  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.538   1.179  -0.086  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.049   0.643   1.250  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.773   0.554   1.465  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.734   0.935   0.511  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.848   2.053   1.065  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.782   2.438   0.090  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.820   1.317  -0.247  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.854   1.892  -1.264  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.793   0.946  -1.709  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.272  -0.332  -2.308  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.054  -1.124  -2.720  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.172  -1.360  -1.541  1.00  0.00           C  
HETATM   23  O1  UNL     1       2.418  -2.280  -0.728  1.00  0.00           O  
HETATM   24  O2  UNL     1       1.063  -0.587  -1.299  1.00  0.00           O  
HETATM   25  C23 UNL     1       0.153  -0.709  -0.229  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.860   0.415  -0.471  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.730   0.705   0.710  1.00  0.00           C  
HETATM   28  O3  UNL     1      -2.110  -0.334   1.489  1.00  0.00           O  
HETATM   29  P1  UNL     1      -2.368  -0.036   3.106  1.00  0.00           P  
HETATM   30  O4  UNL     1      -1.388  -0.756   4.001  1.00  0.00           O  
HETATM   31  O5  UNL     1      -2.112   1.633   3.390  1.00  0.00           O  
HETATM   32  O6  UNL     1      -3.966  -0.352   3.547  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.806  -0.560   2.420  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.601  -1.929   1.980  1.00  0.00           C  
HETATM   35  O7  UNL     1      -3.477  -2.511   2.672  1.00  0.00           O  
HETATM   36  C28 UNL     1      -4.301  -2.214   0.550  1.00  0.00           C  
HETATM   37  O8  UNL     1      -4.857  -3.486   0.284  1.00  0.00           O  
HETATM   38  C29 UNL     1      -4.734  -1.302  -0.495  1.00  0.00           C  
HETATM   39  O9  UNL     1      -5.228  -0.061  -0.204  1.00  0.00           O  
HETATM   40  C30 UNL     1      -5.809  -1.887  -1.438  1.00  0.00           C  
HETATM   41  C31 UNL     1      -5.029  -2.227  -2.728  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.518  -0.985  -3.303  1.00  0.00           C  
HETATM   43  C33 UNL     1      -3.362  -0.878  -3.901  1.00  0.00           C  
HETATM   44  C34 UNL     1      -2.118  -1.439  -3.306  1.00  0.00           C  
HETATM   45  C35 UNL     1      -1.337  -0.207  -2.882  1.00  0.00           C  
HETATM   46  O10 UNL     1      -0.556   0.176  -3.826  1.00  0.00           O  
HETATM   47  O11 UNL     1      -1.519   0.319  -1.675  1.00  0.00           O  
HETATM   48  C36 UNL     1      -6.908  -0.935  -1.697  1.00  0.00           C  
HETATM   49  O12 UNL     1      -7.227  -1.119  -3.077  1.00  0.00           O  
HETATM   50  C37 UNL     1      -8.146  -0.932  -0.946  1.00  0.00           C  
HETATM   51  C38 UNL     1      -8.336  -1.405   0.419  1.00  0.00           C  
HETATM   52  O13 UNL     1      -7.618  -2.506   0.831  1.00  0.00           O  
HETATM   53  C39 UNL     1      -8.408  -0.336   1.529  1.00  0.00           C  
HETATM   54  C40 UNL     1      -8.273   1.030   1.020  1.00  0.00           C  
HETATM   55  C41 UNL     1      -9.227   1.954   1.047  1.00  0.00           C  
HETATM   56  C42 UNL     1     -10.535   1.680   1.607  1.00  0.00           C  
HETATM   57  O14 UNL     1     -10.596   1.239   2.909  1.00  0.00           O  
HETATM   58  C43 UNL     1     -11.510   0.978   0.672  1.00  0.00           C  
HETATM   59  C44 UNL     1     -11.758   1.822  -0.568  1.00  0.00           C  
HETATM   60  C45 UNL     1     -12.712   1.097  -1.476  1.00  0.00           C  
HETATM   61  C46 UNL     1     -14.040   0.850  -0.824  1.00  0.00           C  
HETATM   62  C47 UNL     1     -14.985   0.119  -1.789  1.00  0.00           C  
HETATM   63  C48 UNL     1      -7.410  -0.601   2.638  1.00  0.00           C  
HETATM   64  O15 UNL     1      -7.464  -1.958   3.019  1.00  0.00           O  
HETATM   65  C49 UNL     1      -6.125   0.037   2.698  1.00  0.00           C  
HETATM   66  O16 UNL     1      -6.011   0.622   4.013  1.00  0.00           O  
HETATM   67  P2  UNL     1      -5.967   2.286   3.969  1.00  0.00           P  
HETATM   68  O17 UNL     1      -4.753   2.816   4.736  1.00  0.00           O  
HETATM   69  O18 UNL     1      -7.340   2.910   4.725  1.00  0.00           O  
HETATM   70  O19 UNL     1      -5.820   2.888   2.394  1.00  0.00           O  
HETATM   71  H1  UNL     1      18.115  -2.320   2.705  1.00  0.00           H  
HETATM   72  H2  UNL     1      18.260  -4.093   2.535  1.00  0.00           H  
HETATM   73  H3  UNL     1      19.278  -3.009   1.476  1.00  0.00           H  
HETATM   74  H4  UNL     1      17.204  -4.149   0.479  1.00  0.00           H  
HETATM   75  H5  UNL     1      16.259  -2.885   1.270  1.00  0.00           H  
HETATM   76  H6  UNL     1      18.685  -2.510  -0.706  1.00  0.00           H  
HETATM   77  H7  UNL     1      17.545  -0.507  -1.387  1.00  0.00           H  
HETATM   78  H8  UNL     1      16.073   0.384   0.426  1.00  0.00           H  
HETATM   79  H9  UNL     1      15.468  -1.273   0.829  1.00  0.00           H  
HETATM   80  H10 UNL     1      14.565  -1.506  -1.528  1.00  0.00           H  
HETATM   81  H11 UNL     1      13.501   0.441  -2.259  1.00  0.00           H  
HETATM   82  H12 UNL     1      14.835   2.487  -1.823  1.00  0.00           H  
HETATM   83  H13 UNL     1      15.501   1.917  -0.319  1.00  0.00           H  
HETATM   84  H14 UNL     1      13.902   3.683   0.160  1.00  0.00           H  
HETATM   85  H15 UNL     1      11.739   3.189   0.712  1.00  0.00           H  
HETATM   86  H16 UNL     1      12.190   0.371  -0.468  1.00  0.00           H  
HETATM   87  H17 UNL     1      10.764   1.325  -0.821  1.00  0.00           H  
HETATM   88  H18 UNL     1      11.818   0.348   1.985  1.00  0.00           H  
HETATM   89  H19 UNL     1       9.433   0.162   2.443  1.00  0.00           H  
HETATM   90  H20 UNL     1       8.990   1.214  -0.488  1.00  0.00           H  
HETATM   91  H21 UNL     1       8.017   0.040   0.473  1.00  0.00           H  
HETATM   92  H22 UNL     1       7.459   1.776   2.071  1.00  0.00           H  
HETATM   93  H23 UNL     1       8.511   2.929   1.211  1.00  0.00           H  
HETATM   94  H24 UNL     1       6.237   3.309   0.541  1.00  0.00           H  
HETATM   95  H25 UNL     1       7.284   2.851  -0.809  1.00  0.00           H  
HETATM   96  H26 UNL     1       6.436   0.506  -0.699  1.00  0.00           H  
HETATM   97  H27 UNL     1       5.299   1.026   0.672  1.00  0.00           H  
HETATM   98  H28 UNL     1       4.438   2.812  -0.792  1.00  0.00           H  
HETATM   99  H29 UNL     1       5.481   2.268  -2.117  1.00  0.00           H  
HETATM  100  H30 UNL     1       3.132   0.743  -0.831  1.00  0.00           H  
HETATM  101  H31 UNL     1       3.158   1.472  -2.449  1.00  0.00           H  
HETATM  102  H32 UNL     1       4.865  -0.060  -3.225  1.00  0.00           H  
HETATM  103  H33 UNL     1       4.929  -0.912  -1.649  1.00  0.00           H  
HETATM  104  H34 UNL     1       2.528  -0.560  -3.509  1.00  0.00           H  
HETATM  105  H35 UNL     1       3.414  -2.071  -3.177  1.00  0.00           H  
HETATM  106  H36 UNL     1       0.632  -0.475   0.754  1.00  0.00           H  
HETATM  107  H37 UNL     1      -0.316  -1.687  -0.133  1.00  0.00           H  
HETATM  108  H38 UNL     1      -0.166   1.335  -0.500  1.00  0.00           H  
HETATM  109  H39 UNL     1      -1.311   1.507   1.392  1.00  0.00           H  
HETATM  110  H40 UNL     1      -2.663   1.205   0.304  1.00  0.00           H  
HETATM  111  H41 UNL     1      -2.098   1.713   4.395  1.00  0.00           H  
HETATM  112  H42 UNL     1      -4.208   0.114   1.723  1.00  0.00           H  
HETATM  113  H43 UNL     1      -5.388  -2.594   2.397  1.00  0.00           H  
HETATM  114  H44 UNL     1      -3.436  -3.454   2.362  1.00  0.00           H  
HETATM  115  H45 UNL     1      -3.207  -2.488   0.374  1.00  0.00           H  
HETATM  116  H46 UNL     1      -5.073  -3.980   1.099  1.00  0.00           H  
HETATM  117  H47 UNL     1      -3.835  -1.020  -1.112  1.00  0.00           H  
HETATM  118  H48 UNL     1      -4.853   0.711  -0.642  1.00  0.00           H  
HETATM  119  H49 UNL     1      -6.196  -2.838  -1.085  1.00  0.00           H  
HETATM  120  H50 UNL     1      -5.815  -2.631  -3.426  1.00  0.00           H  
HETATM  121  H51 UNL     1      -4.302  -3.012  -2.561  1.00  0.00           H  
HETATM  122  H52 UNL     1      -5.163  -0.089  -3.221  1.00  0.00           H  
HETATM  123  H53 UNL     1      -3.338  -0.348  -4.872  1.00  0.00           H  
HETATM  124  H54 UNL     1      -1.608  -1.971  -4.142  1.00  0.00           H  
HETATM  125  H55 UNL     1      -2.242  -2.042  -2.422  1.00  0.00           H  
HETATM  126  H56 UNL     1      -6.502   0.136  -1.734  1.00  0.00           H  
HETATM  127  H57 UNL     1      -8.068  -1.625  -3.117  1.00  0.00           H  
HETATM  128  H58 UNL     1      -8.562   0.135  -0.962  1.00  0.00           H  
HETATM  129  H59 UNL     1      -8.934  -1.446  -1.604  1.00  0.00           H  
HETATM  130  H60 UNL     1      -9.400  -1.856   0.443  1.00  0.00           H  
HETATM  131  H61 UNL     1      -7.954  -3.350   0.461  1.00  0.00           H  
HETATM  132  H62 UNL     1      -9.460  -0.405   1.929  1.00  0.00           H  
HETATM  133  H63 UNL     1      -7.306   1.310   0.562  1.00  0.00           H  
HETATM  134  H64 UNL     1      -8.941   2.941   0.611  1.00  0.00           H  
HETATM  135  H65 UNL     1     -11.017   2.729   1.690  1.00  0.00           H  
HETATM  136  H66 UNL     1      -9.781   1.438   3.422  1.00  0.00           H  
HETATM  137  H67 UNL     1     -11.181  -0.041   0.409  1.00  0.00           H  
HETATM  138  H68 UNL     1     -12.502   0.861   1.170  1.00  0.00           H  
HETATM  139  H69 UNL     1     -12.239   2.790  -0.304  1.00  0.00           H  
HETATM  140  H70 UNL     1     -10.812   2.083  -1.078  1.00  0.00           H  
HETATM  141  H71 UNL     1     -12.852   1.688  -2.402  1.00  0.00           H  
HETATM  142  H72 UNL     1     -12.280   0.095  -1.772  1.00  0.00           H  
HETATM  143  H73 UNL     1     -14.020   0.231   0.073  1.00  0.00           H  
HETATM  144  H74 UNL     1     -14.512   1.852  -0.651  1.00  0.00           H  
HETATM  145  H75 UNL     1     -14.855   0.438  -2.829  1.00  0.00           H  
HETATM  146  H76 UNL     1     -16.009   0.366  -1.449  1.00  0.00           H  
HETATM  147  H77 UNL     1     -14.891  -0.986  -1.654  1.00  0.00           H  
HETATM  148  H78 UNL     1      -8.020  -0.201   3.543  1.00  0.00           H  
HETATM  149  H79 UNL     1      -8.412  -2.217   3.124  1.00  0.00           H  
HETATM  150  H80 UNL     1      -6.185   0.988   2.095  1.00  0.00           H  
HETATM  151  H81 UNL     1      -7.284   3.899   4.679  1.00  0.00           H  
HETATM  152  H82 UNL     1      -5.827   3.864   2.443  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4    4   76
CONECT    4    5   77
CONECT    5    6   78   79
CONECT    6    7    7   80
CONECT    7    8   81
CONECT    8    9   82   83
CONECT    9   10   10   84
CONECT   10   11   85
CONECT   11   12   86   87
CONECT   12   13   13   88
CONECT   13   14   89
CONECT   14   15   90   91
CONECT   15   16   92   93
CONECT   16   17   94   95
CONECT   17   18   96   97
CONECT   18   19   98   99
CONECT   19   20  100  101
CONECT   20   21  102  103
CONECT   21   22  104  105
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  106  107
CONECT   26   27   47  108
CONECT   27   28  109  110
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  111
CONECT   32   33
CONECT   33   34   65  112
CONECT   34   35   36  113
CONECT   35  114
CONECT   36   37   38  115
CONECT   37  116
CONECT   38   39   40  117
CONECT   39  118
CONECT   40   41   48  119
CONECT   41   42  120  121
CONECT   42   43   43  122
CONECT   43   44  123
CONECT   44   45  124  125
CONECT   45   46   46   47
CONECT   48   49   50  126
CONECT   49  127
CONECT   50   51  128  129
CONECT   51   52   53  130
CONECT   52  131
CONECT   53   54   63  132
CONECT   54   55   55  133
CONECT   55   56  134
CONECT   56   57   58  135
CONECT   57  136
CONECT   58   59  137  138
CONECT   59   60  139  140
CONECT   60   61  141  142
CONECT   61   62  143  144
CONECT   62  145  146  147
CONECT   63   64   65  148
CONECT   64  149
CONECT   65   66  150
CONECT   66   67
CONECT   67   68   68   69   70
CONECT   69  151
CONECT   70  152
END
Download

SMILES for HMDB0280431 (PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI))

CCCCC[C@@H](O)\C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]2C\C=C/CC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)O[C@@H]([C@H](O)[C@@H](O)[C@@H]2O)[C@H](OP(O)(O)=O)[C@@H]1O
Download

INCHI for HMDB0280431 (PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI))

InChI=1S/C49H82O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-42(53)64-34-37-35-65-70(62,63)68-49-47(58)46(57)44(55)38(28-25-26-30-43(54)66-37)40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)48(49)67-69(59,60)61/h5,7,9-10,12-13,15-16,25-26,31-32,36-41,44-52,55-58H,3-4,6,8,11,14,17-24,27-30,33-35H2,1-2H3,(H,62,63)(H2,59,60,61)/b7-5-,10-9-,13-12-,16-15-,26-25-,32-31-/t36-,37-,38-,39+,40+,41-,44-,45?,46+,47-,48-,49+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[(1S,6R,10Z,13R,14S,16R,17S,19R,20R,21S,22R)-6-{[(10Z,13Z,16Z)-docosa-10,13,16,19-tetraenoyloxy]methyl}-3,14,16,18,20,21,22-heptahydroxy-17-[(3R)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3-phosphabicyclo[11.6.3]docos-10-en-19-yl]oxy}phosphonateGenerator
Chemical FormulaC49H82O19P2
Average Molecular Weight1037.124
Monoisotopic Molecular Weight1036.492554416
IUPAC Name{[(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-6-{[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]methyl}-3,14,16,18,20,21,22-heptahydroxy-17-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[11.6.3]docos-10-en-19-yl]oxy}phosphonic acid
Traditional Name[(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-6-{[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]methyl}-3,14,16,18,20,21,22-heptahydroxy-17-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[11.6.3]docos-10-en-19-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCC[C@@H](O)\C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]2C\C=C/CC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)O[C@@H]([C@H](O)[C@@H](O)[C@@H]2O)[C@H](OP(O)(O)=O)[C@@H]1O
InChI Identifier
InChI=1S/C49H82O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-42(53)64-34-37-35-65-70(62,63)68-49-47(58)46(57)44(55)38(28-25-26-30-43(54)66-37)40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)48(49)67-69(59,60)61/h5,7,9-10,12-13,15-16,25-26,31-32,36-41,44-52,55-58H,3-4,6,8,11,14,17-24,27-30,33-35H2,1-2H3,(H,62,63)(H2,59,60,61)/b7-5-,10-9-,13-12-,16-15-,26-25-,32-31-/t36-,37-,38-,39+,40+,41-,44-,45?,46+,47-,48-,49+/m1/s1
InChI KeyNHEDAOJFXWLSGM-ZLVDEXIZSA-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
logP3.93ALOGPS
logP5.33ChemAxon
logS-4ALOGPS
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 Count27ChemAxon
Refractivity267.81 m³·mol⁻¹ChemAxon
Polarizability107.57 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]+311.70632859911
AllCCS[M+H-H2O]+312.16732859911
AllCCS[M+Na]+311.10432859911
AllCCS[M+NH4]+311.24332859911
AllCCS[M-H]-313.45432859911
AllCCS[M+Na-2H]-320.27632859911
AllCCS[M+HCOO]-327.68632859911
DeepCCS[M+H]+316.70630932474
DeepCCS[M-H]-314.50830932474
DeepCCS[M-2H]-347.79930932474
DeepCCS[M+Na]+322.4730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI) 10V, Positive-QTOFsplash10-014r-9000000001-b92d2528acd018d223bd2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI) 20V, Positive-QTOFsplash10-0gb9-9000000004-29cd0706389d80bf55172021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI) 40V, Positive-QTOFsplash10-00di-5569000200-b8b623a252e556191ce72021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI) 10V, Negative-QTOFsplash10-000i-9000000000-55d47b85669a5344976f2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI) 20V, Negative-QTOFsplash10-014r-9002000003-6571e971feb1417d33f62021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(22:4(10Z,13Z,16Z,19Z)/5-iso PGF2VI) 40V, Negative-QTOFsplash10-004i-9002000000-9403ab8b8810ef66774b2021-10-19Wishart 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