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Showing metabocard for PIP(LTE4/16:1(9Z)) (HMDB0278554)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 10:14:21 UTC
Update Date2022-11-30 20:01:48 UTC
HMDB IDHMDB0278554
Secondary Accession NumbersNone
Metabolite Identification
Common NamePIP(LTE4/16:1(9Z))
DescriptionPIP(LTE4/16:1(9Z)) 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(LTE4/16:1(9Z)), in particular, consists of one chain of Leukotriene E4 at the C-1 position and one chain of 9Z-hexadecenoyl 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 HMDB0278554 (PIP(LTE4/16:1(9Z)))


  Mrv1652309132112142D          

 71 71  0  0  1  0            999 V2000
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    9.6617    6.2245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0625    4.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0278554 (PIP(LTE4/16:1(9Z)))

HMDB0278554
     RDKit          3D
PIP(LTE4/16:1(9Z))
154154  0  0  0  0  0  0  0  0999 V2000
    0.5464   -7.6438   -5.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -7.0456   -5.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -7.0874   -4.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -6.4837   -4.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883   -6.4841   -3.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267   -7.8412   -3.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -8.2822   -1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -7.4626   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -8.0286   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -7.3699   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6593   -4.1793   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -3.6080   -1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -2.2941   -2.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0883   -1.3910   -0.8491 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7004   -0.1106    1.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6808   -0.8931    2.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.7897    2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    0.9322    3.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    1.4813    1.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0468   -2.2738   -3.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0278554 (PIP(LTE4/16:1(9Z)))


  Mrv1652309132112142D          

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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  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  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
  7 64  1  0  0  0  0
 64 65  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 66 69  2  0  0  0  0
 64 70  1  0  0  0  0
  2 70  1  0  0  0  0
 70 71  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0278554

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H83NO19P2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-41(53)66-36(34-65-70(62,63)68-47-45(57)43(55)42(54)44(56)46(47)67-69(59,60)61)33-64-48(58)37(49)35-71-39(38(50)29-28-31-40(51)52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,22,24,26,30,36-39,42-47,50,54-57H,3-11,16-17,19,21,23,25,27-29,31-35,49H2,1-2H3,(H,51,52)(H,62,63)(H2,59,60,61)/b14-12-,15-13-,20-18-,24-22+,30-26+/t36-,37+,38+,39-,42+,43+,44-,45-,46-,47+/m1/s1

> <INCHI_KEY>
BUXQEXGWBFIJQH-KJFUYYNOSA-N

> <FORMULA>
C48H83NO19P2S

> <MOLECULAR_WEIGHT>
1072.19

> <EXACT_MASS>
1071.475524627

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
113.83922308327777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
5.331564121602686

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8853379356810058

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9029386392434562

> <JCHEM_PKA_STRONGEST_BASIC>
7.067256946167525

> <JCHEM_POLAR_SURFACE_AREA>
339.59000000000003

> <JCHEM_REFRACTIVITY>
273.0934000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[hydroxy([(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxy}propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0278554 (PIP(LTE4/16:1(9Z)))

HMDB0278554
     RDKit          3D
PIP(LTE4/16:1(9Z))
154154  0  0  0  0  0  0  0  0999 V2000
    0.5464   -7.6438   -5.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -7.0456   -5.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -7.0874   -4.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -6.4837   -4.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883   -6.4841   -3.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267   -7.8412   -3.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593   -8.2822   -1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -7.4626   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -8.0286   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -7.3699   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -6.0688   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -5.5021   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -4.1793   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -3.6080   -1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -2.2941   -2.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0883   -1.3910   -0.8491 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -0.8646    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -0.1106    1.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6808   -0.8931    2.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.7897    2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    0.9322    3.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    1.4813    1.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    2.3414    2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5775   -2.1383    5.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1718   -4.4505    4.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2095   -5.1208    5.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231   -3.0324    4.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3492   -2.5882    5.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9264   -2.1759    4.9118 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8379   -3.1203    5.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1760   -2.3531    3.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3050   -0.5925    5.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    3.7120    0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    4.9834    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    5.3968    1.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    5.9261   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    5.8958   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    4.6062   -2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    4.6699   -3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    5.0633   -2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    4.2863   -2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.0193   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561    3.2729   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    3.7677    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    5.0347    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    5.9433    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    7.2324    2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551    8.1817    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349    9.4780    2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   10.1158    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -2.2738   -3.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2644   -2.8942   -3.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -2.8244   -4.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -2.1430   -5.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -0.6730   -5.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -0.1068   -5.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -0.8912   -5.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    1.2448   -6.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -8.1496   -4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -8.3357   -6.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -6.8245   -5.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3989   -5.7963   -2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -8.5455   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -9.3247   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -7.5873    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -6.3970   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0455   -7.8673    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -5.5187   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -6.0477   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -3.6894   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522   -4.2220   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -1.6527   -2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3961   -2.8858   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.7618   -5.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -3.9043   -4.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -2.6077   -6.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -2.2763   -4.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -0.1522   -4.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -0.5990   -6.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    1.5640   -7.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
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 24 25  1  0
 25 26  1  0
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 27 28  2  0
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 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
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
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 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
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 53 54  1  0
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 55 56  1  0
 56 57  2  0
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 58 59  1  0
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 15 64  1  0
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 64 66  1  0
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 68 69  1  0
 69 70  2  0
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 40 31  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
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  8 86  1  0
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 23 99  1  0
 23100  1  0
 24101  1  1
 25102  1  0
 25103  1  0
 29104  1  0
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 36110  1  1
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 40114  1  6
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 67150  1  0
 67151  1  0
 68152  1  0
 68153  1  0
 71154  1  0
M  END
Download

PDB for HMDB0278554 (PIP(LTE4/16:1(9Z)))

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      19.433  10.973   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      18.035  11.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.777  10.731   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.917   9.197   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.379  11.377   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.121  10.489   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.239  12.910   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.841  13.556   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      13.701  15.090   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      12.168  14.950   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.235  15.230   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.561  16.623   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.820  17.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.680  19.045   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.282  19.691   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.023  18.803   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.625  19.449   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.486  20.982   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.367  18.561   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.507  17.027   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.969  19.206   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       6.711  18.319   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       5.313  18.964   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.173  20.498   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.775  21.144   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.635  22.677   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.237  23.323   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.097  24.857   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.699  25.502   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.559  24.615   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.957  25.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.216  24.372   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.076  22.839   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.334  21.951   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.194  20.417   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.452  19.529   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.313  17.996   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.054  18.076   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.194  16.543   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.656  18.722   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.398  17.834   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.000  18.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.258  17.592   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.118  16.058   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.656  18.238   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.938  19.933   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.336  19.287   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      17.476  17.754   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      18.594  20.175   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.992  19.529   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.251  20.417   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.649  19.771   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.907  20.659   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.305  20.014   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.445  18.480   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.843  17.834   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.101  18.722   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.962  20.256   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.563  20.902   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.424  22.435   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.026  23.081   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.886  24.615   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      23.488  25.260   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.497  13.798   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      16.357  15.332   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0      17.616  16.220   0.000  0.00  0.00           P+0
HETATM   67  O   UNK     0      18.504  14.962   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      16.728  17.478   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      18.874  17.108   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      17.895  13.153   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      19.154  14.041   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   70                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   64                                                  
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   46                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
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                                                            
CONECT   38   23   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   14   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   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                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64    7   65   70                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68   69                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   66                                                            
CONECT   70   64    2   71                                                  
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  142    0
END
Download

3D PDB for HMDB0278554 (PIP(LTE4/16:1(9Z)))

COMPND    HMDB0278554
HETATM    1  C1  UNL     1       0.546  -7.644  -5.473  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.786  -7.046  -5.769  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.640  -7.087  -4.500  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.995  -6.484  -4.769  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.888  -6.484  -3.558  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.127  -7.841  -3.077  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.859  -8.282  -1.873  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.273  -7.463  -0.821  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.977  -8.029  -0.311  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.865  -7.370  -0.394  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.695  -6.069  -0.960  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.518  -5.502  -0.985  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.659  -4.179  -1.576  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.842  -3.608  -1.607  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.193  -2.294  -2.157  1.00  0.00           C  
HETATM   16  S1  UNL     1       3.088  -1.391  -0.849  1.00  0.00           S  
HETATM   17  C16 UNL     1       1.943  -0.865   0.459  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.700  -0.111   1.522  1.00  0.00           C  
HETATM   19  N1  UNL     1       3.681  -0.893   2.202  1.00  0.00           N  
HETATM   20  C18 UNL     1       1.889   0.790   2.340  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.197   0.932   3.552  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.795   1.481   1.794  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.065   2.341   2.597  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.119   2.948   1.946  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.183   1.869   1.635  1.00  0.00           C  
HETATM   26  O3  UNL     1      -2.361   1.103   2.772  1.00  0.00           O  
HETATM   27  P1  UNL     1      -3.532  -0.067   2.450  1.00  0.00           P  
HETATM   28  O4  UNL     1      -4.666   0.563   1.651  1.00  0.00           O  
HETATM   29  O5  UNL     1      -2.851  -1.265   1.477  1.00  0.00           O  
HETATM   30  O6  UNL     1      -4.090  -0.788   3.863  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.529  -2.051   3.969  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.578  -2.138   5.156  1.00  0.00           C  
HETATM   33  O7  UNL     1      -1.543  -1.206   5.051  1.00  0.00           O  
HETATM   34  C24 UNL     1      -1.962  -3.500   5.148  1.00  0.00           C  
HETATM   35  O8  UNL     1      -1.171  -3.606   6.321  1.00  0.00           O  
HETATM   36  C25 UNL     1      -2.934  -4.624   5.192  1.00  0.00           C  
HETATM   37  O9  UNL     1      -2.295  -5.778   4.722  1.00  0.00           O  
HETATM   38  C26 UNL     1      -4.172  -4.450   4.381  1.00  0.00           C  
HETATM   39  O10 UNL     1      -5.210  -5.121   5.066  1.00  0.00           O  
HETATM   40  C27 UNL     1      -4.623  -3.032   4.212  1.00  0.00           C  
HETATM   41  O11 UNL     1      -5.349  -2.588   5.320  1.00  0.00           O  
HETATM   42  P2  UNL     1      -6.926  -2.176   4.912  1.00  0.00           P  
HETATM   43  O12 UNL     1      -7.838  -3.120   5.662  1.00  0.00           O  
HETATM   44  O13 UNL     1      -7.176  -2.353   3.250  1.00  0.00           O  
HETATM   45  O14 UNL     1      -7.305  -0.593   5.388  1.00  0.00           O  
HETATM   46  O15 UNL     1      -0.940   3.712   0.806  1.00  0.00           O  
HETATM   47  C28 UNL     1      -1.474   4.983   0.720  1.00  0.00           C  
HETATM   48  O16 UNL     1      -2.118   5.397   1.772  1.00  0.00           O  
HETATM   49  C29 UNL     1      -1.432   5.926  -0.370  1.00  0.00           C  
HETATM   50  C30 UNL     1      -0.377   5.896  -1.386  1.00  0.00           C  
HETATM   51  C31 UNL     1      -0.254   4.606  -2.133  1.00  0.00           C  
HETATM   52  C32 UNL     1       0.728   4.670  -3.246  1.00  0.00           C  
HETATM   53  C33 UNL     1       2.115   5.063  -2.999  1.00  0.00           C  
HETATM   54  C34 UNL     1       3.029   4.286  -2.169  1.00  0.00           C  
HETATM   55  C35 UNL     1       2.711   4.019  -0.742  1.00  0.00           C  
HETATM   56  C36 UNL     1       3.856   3.273  -0.096  1.00  0.00           C  
HETATM   57  C37 UNL     1       4.473   3.768   0.941  1.00  0.00           C  
HETATM   58  C38 UNL     1       4.182   5.035   1.609  1.00  0.00           C  
HETATM   59  C39 UNL     1       5.425   5.943   1.561  1.00  0.00           C  
HETATM   60  C40 UNL     1       5.074   7.232   2.251  1.00  0.00           C  
HETATM   61  C41 UNL     1       6.255   8.182   2.262  1.00  0.00           C  
HETATM   62  C42 UNL     1       5.835   9.478   2.966  1.00  0.00           C  
HETATM   63  C43 UNL     1       4.674  10.116   2.226  1.00  0.00           C  
HETATM   64  C44 UNL     1       3.047  -2.274  -3.358  1.00  0.00           C  
HETATM   65  O17 UNL     1       4.264  -2.894  -3.053  1.00  0.00           O  
HETATM   66  C45 UNL     1       2.468  -2.824  -4.622  1.00  0.00           C  
HETATM   67  C46 UNL     1       1.224  -2.143  -5.092  1.00  0.00           C  
HETATM   68  C47 UNL     1       1.404  -0.673  -5.356  1.00  0.00           C  
HETATM   69  C48 UNL     1       0.117  -0.107  -5.819  1.00  0.00           C  
HETATM   70  O18 UNL     1      -0.857  -0.891  -5.985  1.00  0.00           O  
HETATM   71  O19 UNL     1      -0.056   1.245  -6.074  1.00  0.00           O  
HETATM   72  H1  UNL     1       0.588  -8.150  -4.465  1.00  0.00           H  
HETATM   73  H2  UNL     1       0.860  -8.336  -6.272  1.00  0.00           H  
HETATM   74  H3  UNL     1       1.325  -6.825  -5.417  1.00  0.00           H  
HETATM   75  H4  UNL     1      -1.278  -7.625  -6.570  1.00  0.00           H  
HETATM   76  H5  UNL     1      -0.648  -5.995  -6.103  1.00  0.00           H  
HETATM   77  H6  UNL     1      -1.121  -6.572  -3.689  1.00  0.00           H  
HETATM   78  H7  UNL     1      -1.774  -8.152  -4.243  1.00  0.00           H  
HETATM   79  H8  UNL     1      -2.794  -5.420  -5.090  1.00  0.00           H  
HETATM   80  H9  UNL     1      -3.475  -6.968  -5.652  1.00  0.00           H  
HETATM   81  H10 UNL     1      -4.839  -5.951  -3.835  1.00  0.00           H  
HETATM   82  H11 UNL     1      -3.399  -5.796  -2.826  1.00  0.00           H  
HETATM   83  H12 UNL     1      -4.575  -8.545  -3.826  1.00  0.00           H  
HETATM   84  H13 UNL     1      -4.091  -9.325  -1.645  1.00  0.00           H  
HETATM   85  H14 UNL     1      -3.967  -7.587   0.099  1.00  0.00           H  
HETATM   86  H15 UNL     1      -3.202  -6.397  -0.967  1.00  0.00           H  
HETATM   87  H16 UNL     1      -1.958  -9.026   0.152  1.00  0.00           H  
HETATM   88  H17 UNL     1       0.045  -7.867   0.019  1.00  0.00           H  
HETATM   89  H18 UNL     1      -1.511  -5.519  -1.378  1.00  0.00           H  
HETATM   90  H19 UNL     1       1.349  -6.048  -0.562  1.00  0.00           H  
HETATM   91  H20 UNL     1      -0.194  -3.689  -1.971  1.00  0.00           H  
HETATM   92  H21 UNL     1       2.652  -4.222  -1.151  1.00  0.00           H  
HETATM   93  H22 UNL     1       1.258  -1.653  -2.294  1.00  0.00           H  
HETATM   94  H23 UNL     1       1.214  -0.176  -0.005  1.00  0.00           H  
HETATM   95  H24 UNL     1       1.406  -1.737   0.901  1.00  0.00           H  
HETATM   96  H25 UNL     1       3.383   0.650   0.934  1.00  0.00           H  
HETATM   97  H26 UNL     1       4.569  -1.055   1.697  1.00  0.00           H  
HETATM   98  H27 UNL     1       3.840  -0.560   3.181  1.00  0.00           H  
HETATM   99  H28 UNL     1      -0.300   1.764   3.487  1.00  0.00           H  
HETATM  100  H29 UNL     1       0.673   3.163   3.040  1.00  0.00           H  
HETATM  101  H30 UNL     1      -1.660   3.578   2.717  1.00  0.00           H  
HETATM  102  H31 UNL     1      -1.928   1.316   0.733  1.00  0.00           H  
HETATM  103  H32 UNL     1      -3.121   2.429   1.452  1.00  0.00           H  
HETATM  104  H33 UNL     1      -2.931  -0.965   0.538  1.00  0.00           H  
HETATM  105  H34 UNL     1      -2.932  -2.303   3.090  1.00  0.00           H  
HETATM  106  H35 UNL     1      -3.104  -1.927   6.096  1.00  0.00           H  
HETATM  107  H36 UNL     1      -1.095  -1.141   5.922  1.00  0.00           H  
HETATM  108  H37 UNL     1      -1.224  -3.567   4.317  1.00  0.00           H  
HETATM  109  H38 UNL     1      -0.656  -4.448   6.326  1.00  0.00           H  
HETATM  110  H39 UNL     1      -3.190  -4.865   6.267  1.00  0.00           H  
HETATM  111  H40 UNL     1      -1.725  -5.516   3.959  1.00  0.00           H  
HETATM  112  H41 UNL     1      -4.124  -4.919   3.391  1.00  0.00           H  
HETATM  113  H42 UNL     1      -5.936  -5.408   4.464  1.00  0.00           H  
HETATM  114  H43 UNL     1      -5.320  -2.988   3.349  1.00  0.00           H  
HETATM  115  H44 UNL     1      -6.943  -1.553   2.750  1.00  0.00           H  
HETATM  116  H45 UNL     1      -6.702   0.061   4.906  1.00  0.00           H  
HETATM  117  H46 UNL     1      -2.427   5.799  -0.933  1.00  0.00           H  
HETATM  118  H47 UNL     1      -1.577   6.995   0.030  1.00  0.00           H  
HETATM  119  H48 UNL     1       0.610   6.265  -1.012  1.00  0.00           H  
HETATM  120  H49 UNL     1      -0.649   6.670  -2.173  1.00  0.00           H  
HETATM  121  H50 UNL     1      -1.272   4.466  -2.652  1.00  0.00           H  
HETATM  122  H51 UNL     1      -0.201   3.773  -1.445  1.00  0.00           H  
HETATM  123  H52 UNL     1       0.674   3.639  -3.744  1.00  0.00           H  
HETATM  124  H53 UNL     1       0.238   5.320  -4.047  1.00  0.00           H  
HETATM  125  H54 UNL     1       2.616   5.107  -4.042  1.00  0.00           H  
HETATM  126  H55 UNL     1       2.138   6.179  -2.743  1.00  0.00           H  
HETATM  127  H56 UNL     1       3.228   3.303  -2.721  1.00  0.00           H  
HETATM  128  H57 UNL     1       4.047   4.766  -2.191  1.00  0.00           H  
HETATM  129  H58 UNL     1       2.307   4.822  -0.164  1.00  0.00           H  
HETATM  130  H59 UNL     1       1.900   3.214  -0.756  1.00  0.00           H  
HETATM  131  H60 UNL     1       4.169   2.328  -0.506  1.00  0.00           H  
HETATM  132  H61 UNL     1       5.306   3.184   1.381  1.00  0.00           H  
HETATM  133  H62 UNL     1       4.064   4.817   2.697  1.00  0.00           H  
HETATM  134  H63 UNL     1       3.301   5.585   1.309  1.00  0.00           H  
HETATM  135  H64 UNL     1       5.634   6.112   0.502  1.00  0.00           H  
HETATM  136  H65 UNL     1       6.265   5.447   2.095  1.00  0.00           H  
HETATM  137  H66 UNL     1       4.232   7.756   1.764  1.00  0.00           H  
HETATM  138  H67 UNL     1       4.853   6.956   3.320  1.00  0.00           H  
HETATM  139  H68 UNL     1       7.059   7.739   2.898  1.00  0.00           H  
HETATM  140  H69 UNL     1       6.580   8.454   1.256  1.00  0.00           H  
HETATM  141  H70 UNL     1       5.544   9.166   3.991  1.00  0.00           H  
HETATM  142  H71 UNL     1       6.664  10.189   3.073  1.00  0.00           H  
HETATM  143  H72 UNL     1       3.720   9.626   2.443  1.00  0.00           H  
HETATM  144  H73 UNL     1       4.557  11.178   2.525  1.00  0.00           H  
HETATM  145  H74 UNL     1       4.822  10.118   1.131  1.00  0.00           H  
HETATM  146  H75 UNL     1       3.313  -1.204  -3.563  1.00  0.00           H  
HETATM  147  H76 UNL     1       4.396  -2.886  -2.073  1.00  0.00           H  
HETATM  148  H77 UNL     1       3.203  -2.762  -5.455  1.00  0.00           H  
HETATM  149  H78 UNL     1       2.272  -3.904  -4.466  1.00  0.00           H  
HETATM  150  H79 UNL     1       0.957  -2.608  -6.093  1.00  0.00           H  
HETATM  151  H80 UNL     1       0.326  -2.276  -4.468  1.00  0.00           H  
HETATM  152  H81 UNL     1       1.804  -0.152  -4.463  1.00  0.00           H  
HETATM  153  H82 UNL     1       2.124  -0.599  -6.224  1.00  0.00           H  
HETATM  154  H83 UNL     1      -0.244   1.564  -7.015  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6   81   82
CONECT    6    7    7   83
CONECT    7    8   84
CONECT    8    9   85   86
CONECT    9   10   10   87
CONECT   10   11   88
CONECT   11   12   12   89
CONECT   12   13   90
CONECT   13   14   14   91
CONECT   14   15   92
CONECT   15   16   64   93
CONECT   16   17
CONECT   17   18   94   95
CONECT   18   19   20   96
CONECT   19   97   98
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   99  100
CONECT   24   25   46  101
CONECT   25   26  102  103
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29  104
CONECT   30   31
CONECT   31   32   40  105
CONECT   32   33   34  106
CONECT   33  107
CONECT   34   35   36  108
CONECT   35  109
CONECT   36   37   38  110
CONECT   37  111
CONECT   38   39   40  112
CONECT   39  113
CONECT   40   41  114
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  115
CONECT   45  116
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50  117  118
CONECT   50   51  119  120
CONECT   51   52  121  122
CONECT   52   53  123  124
CONECT   53   54  125  126
CONECT   54   55  127  128
CONECT   55   56  129  130
CONECT   56   57   57  131
CONECT   57   58  132
CONECT   58   59  133  134
CONECT   59   60  135  136
CONECT   60   61  137  138
CONECT   61   62  139  140
CONECT   62   63  141  142
CONECT   63  143  144  145
CONECT   64   65   66  146
CONECT   65  147
CONECT   66   67  148  149
CONECT   67   68  150  151
CONECT   68   69  152  153
CONECT   69   70   70   71
CONECT   71  154
END
Download

SMILES for HMDB0278554 (PIP(LTE4/16:1(9Z)))

CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(O)=O
Download

INCHI for HMDB0278554 (PIP(LTE4/16:1(9Z)))

InChI=1S/C48H83NO19P2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-41(53)66-36(34-65-70(62,63)68-47-45(57)43(55)42(54)44(56)46(47)67-69(59,60)61)33-64-48(58)37(49)35-71-39(38(50)29-28-31-40(51)52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,22,24,26,30,36-39,42-47,50,54-57H,3-11,16-17,19,21,23,25,27-29,31-35,49H2,1-2H3,(H,51,52)(H,62,63)(H2,59,60,61)/b14-12-,15-13-,20-18-,24-22+,30-26+/t36-,37+,38+,39-,42+,43+,44-,45-,46-,47+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC48H83NO19P2S
Average Molecular Weight1072.19
Monoisotopic Molecular Weight1071.475524627
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[hydroxy([(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxy}propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(O)(O)=O
InChI Identifier
InChI=1S/C48H83NO19P2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-41(53)66-36(34-65-70(62,63)68-47-45(57)43(55)42(54)44(56)46(47)67-69(59,60)61)33-64-48(58)37(49)35-71-39(38(50)29-28-31-40(51)52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,22,24,26,30,36-39,42-47,50,54-57H,3-11,16-17,19,21,23,25,27-29,31-35,49H2,1-2H3,(H,51,52)(H,62,63)(H2,59,60,61)/b14-12-,15-13-,20-18-,24-22+,30-26+/t36-,37+,38+,39-,42+,43+,44-,45-,46-,47+/m1/s1
InChI KeyBUXQEXGWBFIJQH-KJFUYYNOSA-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
logP3.05ALOGPS
logP5.33ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)7.07ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area339.59 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity273.09 m³·mol⁻¹ChemAxon
Polarizability113.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+324.83932859911
AllCCS[M+H-H2O]+325.3832859911
AllCCS[M+Na]+324.14232859911
AllCCS[M+NH4]+324.30332859911
AllCCS[M-H]-304.26332859911
AllCCS[M+Na-2H]-310.96632859911
AllCCS[M+HCOO]-318.23432859911
DeepCCS[M+H]+326.88530932474
DeepCCS[M-H]-325.09630932474
DeepCCS[M-2H]-359.13130932474
DeepCCS[M+Na]+333.14930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/16:1(9Z)) 10V, Positive-QTOFsplash10-0udi-4259000000-a0051b4fe19feea1cb132021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/16:1(9Z)) 20V, Positive-QTOFsplash10-015i-3903000211-66a0c7271fb718c248162021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/16:1(9Z)) 40V, Positive-QTOFsplash10-0690-4900000000-d2ee20c1128936e269ce2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/16:1(9Z)) 10V, Negative-QTOFsplash10-00di-9001000100-87619b17d8011186bfae2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/16:1(9Z)) 20V, Negative-QTOFsplash10-01q9-1439000000-0bcfdf35e11b96dc25162021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/16:1(9Z)) 40V, Negative-QTOFsplash10-057i-9585110100-2ad60cfc2f4a043c22b72021-10-19Wishart 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