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Showing metabocard for PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)) (HMDB0279972)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 13:27:04 UTC
Update Date2022-11-30 20:02:28 UTC
HMDB IDHMDB0279972
Secondary Accession NumbersNone
Metabolite Identification
Common NamePIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9))
DescriptionPIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)) 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(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)), in particular, consists of one chain of 5Z,8Z,11Z,14Z-eicosatetraenoyl at the C-1 position and one chain of 8,9--epoxyeicosatrienoyl 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 HMDB0279972 (PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)))

PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9))
  Mrv1652309132115272D          

 69 70  0  0  1  0            999 V2000
   -3.3659    0.3605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0760    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    0.6437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0764    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0566    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    0.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    0.4301    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    0.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962    1.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.4215   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 27  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
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  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14  8  1  1  0  0  0
 15 19  1  0  0  0  0
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 16 21  1  1  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 23 26  1  0  0  0  0
 27 28  2  0  0  0  0
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 48  5  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
Download

3D MOL for HMDB0279972 (PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)))

HMDB0279972
     RDKit          3D
PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9))
148149  0  0  0  0  0  0  0  0999 V2000
    8.2931   -1.7992   -3.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370   -0.8593   -3.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221   -1.4118   -2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -2.6091   -2.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879   -3.1620   -1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183   -3.5755   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209   -4.7348   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -5.9067   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -6.5401   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -6.1434    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -5.0476    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -4.1422    2.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -4.0263    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -4.9489    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3858   -5.9604    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -5.1981    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -4.5206    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -3.4795    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -2.2157    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -1.6408    1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423   -1.6909    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185   -0.5788   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -0.2447   -1.4384 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3493    1.5821   -2.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    3.0248   -3.6586 P   0  0  0  0  0  5  0  0  0  0  0  0
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    3.2190    0.0648   -3.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    0.8697   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    0.4697   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    1.4800   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    1.1644   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.4119    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.1791    2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    1.5457    3.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    1.1237    3.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    0.3378    4.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    0.5544    5.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    1.6976    5.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    1.0107    5.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    2.0937    4.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    1.4977    4.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721    2.5646    4.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0938   -1.1564   -4.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8328   -2.3297   -3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0279972 (PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)))

PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9))
  Mrv1652309132115272D          

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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0279972

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H80O17P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-31-35-42(50)61-37-39(38-62-68(59,60)66-49-46(54)44(52)45(53)48(47(49)55)65-67(56,57)58)63-43(51)36-32-28-27-30-34-41-40(64-41)33-29-25-23-21-12-10-8-6-4-2/h11-13,15-16,18-19,21-22,24-25,27,29-30,39-41,44-49,52-55H,3-10,14,17,20,23,26,28,31-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b13-11-,16-15-,19-18-,21-12-,24-22-,29-25-,30-27-/t39-,40?,41?,44?,45?,46?,47?,48-,49+/m1/s1

> <INCHI_KEY>
WZJWHNSGSXUICY-IVRAOITFSA-N

> <FORMULA>
C49H80O17P2

> <MOLECULAR_WEIGHT>
1003.11

> <EXACT_MASS>
1002.487075112

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
107.751306748397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
8.593669020333333

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.916652724373062

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756822850597385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
268.56999999999994

> <JCHEM_REFRACTIVITY>
265.5858

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0279972 (PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)))

HMDB0279972
     RDKit          3D
PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9))
148149  0  0  0  0  0  0  0  0999 V2000
    8.2931   -1.7992   -3.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370   -0.8593   -3.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221   -1.4118   -2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -2.6091   -2.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879   -3.1620   -1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183   -3.5755   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209   -4.7348   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -5.9067   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -6.5401   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020    0.4119    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.1791    2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    1.5457    3.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    1.1237    3.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    0.3378    4.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 38 44  1  0
 44 45  1  0
 24 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
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 58 59  1  0
 59 60  2  0
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 63 64  1  0
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 65 66  1  0
 66 67  1  0
 67 68  1  0
 44 31  1  0
 57 55  1  0
  1 69  1  0
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  1 71  1  0
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  3 74  1  0
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 68147  1  0
 68148  1  0
M  END
Download

PDB for HMDB0279972 (PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9))  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.283   0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.609   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.934   0.673   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0      -5.517  -0.652   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      -7.049  -0.652   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.957   1.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.632   0.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.016   0.633   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -1.411   1.202   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -2.086   0.031   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.411   2.597   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.136   1.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.704   1.884   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.440  -0.315   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.876   0.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.315  -0.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.572   1.884   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.225   1.488   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.869   2.282   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.029   2.342   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.010   0.241   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.850   1.562   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      10.106   0.803   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      10.106   2.334   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.341  -0.523   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.585   0.407   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.260   1.436   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.260   2.876   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -11.593   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.926   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.259   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -15.592   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.132   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -18.465   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.798   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -21.338   1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -22.671   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -24.004   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.544   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -26.877   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -28.210   1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -29.750   1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -31.083   0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -32.416   1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -33.750   0.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -35.083   1.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -36.416   0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.438  -1.436   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.438  -2.876   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.771  -0.665   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.104  -1.436   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -12.437  -0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.770  -1.436   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -15.310  -1.436   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.643  -0.665   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -17.976  -1.436   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -17.976  -2.876   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -19.309  -0.665   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -20.642  -1.436   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -21.975  -0.665   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -23.515  -0.665   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -24.848  -1.436   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -26.181  -0.665   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -27.721  -0.665   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -29.055  -1.436   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -30.388  -0.665   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -31.721  -1.436   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -33.054  -0.665   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -34.387  -1.436   0.000  0.00  0.00           C+0
CONECT    1    2    5    4    6                                             
CONECT    2    1    3                                                       
CONECT    3    2   27                                                       
CONECT    4    1                                                            
CONECT    5    1   48                                                       
CONECT    6    1    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9   14                                                       
CONECT    9    7    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13   17   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15    8                                                  
CONECT   15   14   19   16                                                  
CONECT   16   17   15   21                                                  
CONECT   17   12   16   22                                                  
CONECT   18   13                                                            
CONECT   19   15                                                            
CONECT   20   12                                                            
CONECT   21   16   23                                                       
CONECT   22   17                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27    3   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   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   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48    5   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56   58                                                       
CONECT   58   56   57   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  140    0
END
Download

3D PDB for HMDB0279972 (PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)))

COMPND    HMDB0279972
HETATM    1  C1  UNL     1       8.293  -1.799  -3.940  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.237  -0.859  -3.465  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.322  -1.412  -2.425  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.594  -2.609  -2.971  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.588  -3.162  -1.994  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.118  -3.576  -0.715  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.121  -4.735  -0.115  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.507  -5.907  -0.750  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.346  -6.540  -0.109  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.681  -6.143   0.900  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.684  -5.048   1.802  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.597  -4.142   2.058  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.393  -4.026   1.612  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.146  -4.949   0.593  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.139  -5.786   1.280  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.386  -5.960   1.163  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.186  -5.198   0.142  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.331  -4.521   0.905  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.945  -3.480   1.865  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.481  -2.216   1.198  1.00  0.00           C  
HETATM   21  O1  UNL     1      -2.465  -1.641   1.548  1.00  0.00           O  
HETATM   22  O2  UNL     1      -4.242  -1.691   0.164  1.00  0.00           O  
HETATM   23  C21 UNL     1      -4.118  -0.579  -0.587  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.987  -0.245  -1.438  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.422   1.095  -2.149  1.00  0.00           C  
HETATM   26  O3  UNL     1      -2.349   1.582  -2.851  1.00  0.00           O  
HETATM   27  P1  UNL     1      -2.655   3.025  -3.659  1.00  0.00           P  
HETATM   28  O4  UNL     1      -4.144   3.276  -3.829  1.00  0.00           O  
HETATM   29  O5  UNL     1      -1.977   2.925  -5.202  1.00  0.00           O  
HETATM   30  O6  UNL     1      -1.933   4.336  -2.882  1.00  0.00           O  
HETATM   31  C24 UNL     1      -2.597   4.637  -1.663  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.678   4.108  -0.597  1.00  0.00           C  
HETATM   33  O7  UNL     1      -0.358   4.088  -1.042  1.00  0.00           O  
HETATM   34  C26 UNL     1      -1.763   4.823   0.716  1.00  0.00           C  
HETATM   35  O8  UNL     1      -0.573   4.588   1.411  1.00  0.00           O  
HETATM   36  C27 UNL     1      -1.925   6.306   0.590  1.00  0.00           C  
HETATM   37  O9  UNL     1      -0.845   6.932   0.009  1.00  0.00           O  
HETATM   38  C28 UNL     1      -3.191   6.544  -0.245  1.00  0.00           C  
HETATM   39  O10 UNL     1      -3.562   7.887  -0.160  1.00  0.00           O  
HETATM   40  P2  UNL     1      -4.982   7.983   0.749  1.00  0.00           P  
HETATM   41  O11 UNL     1      -5.022   9.264   1.559  1.00  0.00           O  
HETATM   42  O12 UNL     1      -6.366   7.904  -0.213  1.00  0.00           O  
HETATM   43  O13 UNL     1      -5.088   6.701   1.877  1.00  0.00           O  
HETATM   44  C29 UNL     1      -2.849   6.097  -1.639  1.00  0.00           C  
HETATM   45  O14 UNL     1      -1.756   6.847  -2.100  1.00  0.00           O  
HETATM   46  O15 UNL     1      -2.584  -1.118  -2.460  1.00  0.00           O  
HETATM   47  C30 UNL     1      -1.227  -1.417  -2.660  1.00  0.00           C  
HETATM   48  O16 UNL     1      -0.458  -0.867  -1.859  1.00  0.00           O  
HETATM   49  C31 UNL     1      -0.863  -2.317  -3.774  1.00  0.00           C  
HETATM   50  C32 UNL     1       0.660  -2.247  -3.999  1.00  0.00           C  
HETATM   51  C33 UNL     1       1.057  -0.795  -4.357  1.00  0.00           C  
HETATM   52  C34 UNL     1       2.526  -0.732  -4.497  1.00  0.00           C  
HETATM   53  C35 UNL     1       3.219   0.065  -3.641  1.00  0.00           C  
HETATM   54  C36 UNL     1       2.611   0.870  -2.604  1.00  0.00           C  
HETATM   55  C37 UNL     1       2.890   0.470  -1.184  1.00  0.00           C  
HETATM   56  O17 UNL     1       2.102   1.480  -0.337  1.00  0.00           O  
HETATM   57  C38 UNL     1       3.526   1.164  -0.122  1.00  0.00           C  
HETATM   58  C39 UNL     1       3.602   0.412   1.220  1.00  0.00           C  
HETATM   59  C40 UNL     1       4.179   1.179   2.290  1.00  0.00           C  
HETATM   60  C41 UNL     1       3.413   1.546   3.352  1.00  0.00           C  
HETATM   61  C42 UNL     1       1.968   1.124   3.363  1.00  0.00           C  
HETATM   62  C43 UNL     1       1.640   0.338   4.539  1.00  0.00           C  
HETATM   63  C44 UNL     1       0.663   0.554   5.386  1.00  0.00           C  
HETATM   64  C45 UNL     1      -0.323   1.698   5.251  1.00  0.00           C  
HETATM   65  C46 UNL     1      -1.700   1.011   5.185  1.00  0.00           C  
HETATM   66  C47 UNL     1      -2.738   2.094   4.993  1.00  0.00           C  
HETATM   67  C48 UNL     1      -4.133   1.498   4.946  1.00  0.00           C  
HETATM   68  C49 UNL     1      -5.172   2.565   4.708  1.00  0.00           C  
HETATM   69  H1  UNL     1       9.094  -1.156  -4.419  1.00  0.00           H  
HETATM   70  H2  UNL     1       8.833  -2.330  -3.126  1.00  0.00           H  
HETATM   71  H3  UNL     1       7.943  -2.467  -4.753  1.00  0.00           H  
HETATM   72  H4  UNL     1       6.608  -0.619  -4.378  1.00  0.00           H  
HETATM   73  H5  UNL     1       7.726   0.077  -3.117  1.00  0.00           H  
HETATM   74  H6  UNL     1       5.581  -0.683  -2.074  1.00  0.00           H  
HETATM   75  H7  UNL     1       6.937  -1.666  -1.527  1.00  0.00           H  
HETATM   76  H8  UNL     1       5.033  -2.283  -3.865  1.00  0.00           H  
HETATM   77  H9  UNL     1       6.307  -3.404  -3.334  1.00  0.00           H  
HETATM   78  H10 UNL     1       3.937  -3.862  -2.539  1.00  0.00           H  
HETATM   79  H11 UNL     1       3.891  -2.276  -1.795  1.00  0.00           H  
HETATM   80  H12 UNL     1       5.653  -2.779  -0.092  1.00  0.00           H  
HETATM   81  H13 UNL     1       5.634  -4.856   0.883  1.00  0.00           H  
HETATM   82  H14 UNL     1       4.219  -5.625  -1.802  1.00  0.00           H  
HETATM   83  H15 UNL     1       5.274  -6.741  -0.836  1.00  0.00           H  
HETATM   84  H16 UNL     1       3.044  -7.524  -0.609  1.00  0.00           H  
HETATM   85  H17 UNL     1       1.853  -6.914   1.189  1.00  0.00           H  
HETATM   86  H18 UNL     1       3.592  -4.363   1.629  1.00  0.00           H  
HETATM   87  H19 UNL     1       2.982  -5.411   2.882  1.00  0.00           H  
HETATM   88  H20 UNL     1       1.846  -3.334   2.834  1.00  0.00           H  
HETATM   89  H21 UNL     1      -0.275  -3.215   2.004  1.00  0.00           H  
HETATM   90  H22 UNL     1       0.596  -5.550   0.114  1.00  0.00           H  
HETATM   91  H23 UNL     1      -0.725  -4.348  -0.189  1.00  0.00           H  
HETATM   92  H24 UNL     1      -0.642  -6.422   2.121  1.00  0.00           H  
HETATM   93  H25 UNL     1      -2.977  -6.662   1.776  1.00  0.00           H  
HETATM   94  H26 UNL     1      -2.628  -4.368  -0.310  1.00  0.00           H  
HETATM   95  H27 UNL     1      -3.673  -5.867  -0.595  1.00  0.00           H  
HETATM   96  H28 UNL     1      -4.940  -5.324   1.359  1.00  0.00           H  
HETATM   97  H29 UNL     1      -4.929  -4.028   0.092  1.00  0.00           H  
HETATM   98  H30 UNL     1      -4.775  -3.170   2.527  1.00  0.00           H  
HETATM   99  H31 UNL     1      -3.104  -3.786   2.545  1.00  0.00           H  
HETATM  100  H32 UNL     1      -5.125  -0.321  -1.105  1.00  0.00           H  
HETATM  101  H33 UNL     1      -4.142   0.314   0.182  1.00  0.00           H  
HETATM  102  H34 UNL     1      -2.106   0.079  -0.868  1.00  0.00           H  
HETATM  103  H35 UNL     1      -4.326   0.892  -2.740  1.00  0.00           H  
HETATM  104  H36 UNL     1      -3.702   1.791  -1.347  1.00  0.00           H  
HETATM  105  H37 UNL     1      -1.325   2.188  -5.206  1.00  0.00           H  
HETATM  106  H38 UNL     1      -3.546   4.078  -1.674  1.00  0.00           H  
HETATM  107  H39 UNL     1      -1.962   3.055  -0.404  1.00  0.00           H  
HETATM  108  H40 UNL     1       0.064   3.212  -1.012  1.00  0.00           H  
HETATM  109  H41 UNL     1      -2.585   4.425   1.347  1.00  0.00           H  
HETATM  110  H42 UNL     1      -0.691   4.655   2.397  1.00  0.00           H  
HETATM  111  H43 UNL     1      -2.093   6.734   1.585  1.00  0.00           H  
HETATM  112  H44 UNL     1       0.007   6.552   0.350  1.00  0.00           H  
HETATM  113  H45 UNL     1      -3.947   5.849   0.165  1.00  0.00           H  
HETATM  114  H46 UNL     1      -6.074   7.825  -1.143  1.00  0.00           H  
HETATM  115  H47 UNL     1      -6.032   6.584   2.178  1.00  0.00           H  
HETATM  116  H48 UNL     1      -3.717   6.319  -2.301  1.00  0.00           H  
HETATM  117  H49 UNL     1      -1.871   7.810  -1.894  1.00  0.00           H  
HETATM  118  H50 UNL     1      -1.441  -2.208  -4.683  1.00  0.00           H  
HETATM  119  H51 UNL     1      -1.017  -3.388  -3.447  1.00  0.00           H  
HETATM  120  H52 UNL     1       1.115  -2.524  -3.014  1.00  0.00           H  
HETATM  121  H53 UNL     1       0.962  -2.959  -4.764  1.00  0.00           H  
HETATM  122  H54 UNL     1       0.563  -0.605  -5.361  1.00  0.00           H  
HETATM  123  H55 UNL     1       0.620  -0.167  -3.599  1.00  0.00           H  
HETATM  124  H56 UNL     1       3.042  -1.309  -5.264  1.00  0.00           H  
HETATM  125  H57 UNL     1       4.284   0.057  -3.832  1.00  0.00           H  
HETATM  126  H58 UNL     1       1.555   1.062  -2.738  1.00  0.00           H  
HETATM  127  H59 UNL     1       3.070   1.933  -2.762  1.00  0.00           H  
HETATM  128  H60 UNL     1       2.446  -0.547  -0.925  1.00  0.00           H  
HETATM  129  H61 UNL     1       4.139   2.058  -0.255  1.00  0.00           H  
HETATM  130  H62 UNL     1       4.379  -0.456   1.023  1.00  0.00           H  
HETATM  131  H63 UNL     1       2.723  -0.155   1.462  1.00  0.00           H  
HETATM  132  H64 UNL     1       5.208   1.527   2.371  1.00  0.00           H  
HETATM  133  H65 UNL     1       3.808   2.098   4.151  1.00  0.00           H  
HETATM  134  H66 UNL     1       1.616   0.660   2.458  1.00  0.00           H  
HETATM  135  H67 UNL     1       1.388   2.123   3.427  1.00  0.00           H  
HETATM  136  H68 UNL     1       2.304  -0.555   4.765  1.00  0.00           H  
HETATM  137  H69 UNL     1       0.548  -0.124   6.215  1.00  0.00           H  
HETATM  138  H70 UNL     1      -0.312   2.274   6.183  1.00  0.00           H  
HETATM  139  H71 UNL     1      -0.127   2.246   4.345  1.00  0.00           H  
HETATM  140  H72 UNL     1      -1.889   0.436   6.102  1.00  0.00           H  
HETATM  141  H73 UNL     1      -1.751   0.311   4.339  1.00  0.00           H  
HETATM  142  H74 UNL     1      -2.677   2.829   5.808  1.00  0.00           H  
HETATM  143  H75 UNL     1      -2.547   2.559   3.997  1.00  0.00           H  
HETATM  144  H76 UNL     1      -4.231   0.627   4.302  1.00  0.00           H  
HETATM  145  H77 UNL     1      -4.358   1.109   5.993  1.00  0.00           H  
HETATM  146  H78 UNL     1      -4.785   3.598   4.872  1.00  0.00           H  
HETATM  147  H79 UNL     1      -5.579   2.526   3.665  1.00  0.00           H  
HETATM  148  H80 UNL     1      -6.045   2.454   5.405  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7    7   80
CONECT    7    8   81
CONECT    8    9   82   83
CONECT    9   10   10   84
CONECT   10   11   85
CONECT   11   12   86   87
CONECT   12   13   13   88
CONECT   13   14   89
CONECT   14   15   90   91
CONECT   15   16   16   92
CONECT   16   17   93
CONECT   17   18   94   95
CONECT   18   19   96   97
CONECT   19   20   98   99
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  100  101
CONECT   24   25   46  102
CONECT   25   26  103  104
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29  105
CONECT   30   31
CONECT   31   32   44  106
CONECT   32   33   34  107
CONECT   33  108
CONECT   34   35   36  109
CONECT   35  110
CONECT   36   37   38  111
CONECT   37  112
CONECT   38   39   44  113
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  114
CONECT   43  115
CONECT   44   45  116
CONECT   45  117
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50  118  119
CONECT   50   51  120  121
CONECT   51   52  122  123
CONECT   52   53   53  124
CONECT   53   54  125
CONECT   54   55  126  127
CONECT   55   56   57  128
CONECT   56   57
CONECT   57   58  129
CONECT   58   59  130  131
CONECT   59   60   60  132
CONECT   60   61  133
CONECT   61   62  134  135
CONECT   62   63   63  136
CONECT   63   64  137
CONECT   64   65  138  139
CONECT   65   66  140  141
CONECT   66   67  142  143
CONECT   67   68  144  145
CONECT   68  146  147  148
END
Download

SMILES for HMDB0279972 (PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)))

[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
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INCHI for HMDB0279972 (PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)))

InChI=1S/C49H80O17P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-31-35-42(50)61-37-39(38-62-68(59,60)66-49-46(54)44(52)45(53)48(47(49)55)65-67(56,57)58)63-43(51)36-32-28-27-30-34-41-40(64-41)33-29-25-23-21-12-10-8-6-4-2/h11-13,15-16,18-19,21-22,24-25,27,29-30,39-41,44-49,52-55H,3-10,14,17,20,23,26,28,31-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b13-11-,16-15-,19-18-,21-12-,24-22-,29-25-,30-27-/t39-,40?,41?,44?,45?,46?,47?,48-,49+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(8Z,11Z)-icosa-5,8,11,14-tetraenoyloxy]-2-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonateGenerator
Chemical FormulaC49H80O17P2
Average Molecular Weight1003.11
Monoisotopic Molecular Weight1002.487075112
IUPAC Name{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C49H80O17P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-31-35-42(50)61-37-39(38-62-68(59,60)66-49-46(54)44(52)45(53)48(47(49)55)65-67(56,57)58)63-43(51)36-32-28-27-30-34-41-40(64-41)33-29-25-23-21-12-10-8-6-4-2/h11-13,15-16,18-19,21-22,24-25,27,29-30,39-41,44-49,52-55H,3-10,14,17,20,23,26,28,31-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b13-11-,16-15-,19-18-,21-12-,24-22-,29-25-,30-27-/t39-,40?,41?,44?,45?,46?,47?,48-,49+/m1/s1
InChI KeyWZJWHNSGSXUICY-IVRAOITFSA-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
logP6.29ALOGPS
logP8.59ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area268.57 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity265.59 m³·mol⁻¹ChemAxon
Polarizability107.75 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]+307.77232859911
AllCCS[M+H-H2O]+308.2432859911
AllCCS[M+Na]+307.16132859911
AllCCS[M+NH4]+307.30332859911
AllCCS[M-H]-301.64132859911
AllCCS[M+Na-2H]-308.59232859911
AllCCS[M+HCOO]-316.13632859911
DeepCCS[M+H]+290.78230932474
DeepCCS[M-H]-288.88630932474
DeepCCS[M-2H]-322.71530932474
DeepCCS[M+Na]+296.73730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)) 10V, Negative-QTOFsplash10-0udr-9007001000-bf3e64951702bf9845162021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)) 20V, Negative-QTOFsplash10-0fvi-4009205000-80692a0eb995d12639152021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)) 40V, Negative-QTOFsplash10-004i-9115101000-e7d107308ce37429c2012021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)) 10V, Positive-QTOFsplash10-0w2i-7001004219-8adb50e4e7611ab53b6d2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)) 20V, Positive-QTOFsplash10-052r-4000004149-fc69a2051923fb484ea52021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,11Z,14Z)-O(8,9)) 40V, Positive-QTOFsplash10-0ktf-0479406600-4f80411c51c3ac74e1402021-10-19Wishart 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