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Showing metabocard for PIP(LTE4/18:1(15Z)) (HMDB0278969)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 11:13:18 UTC
Update Date2022-11-30 20:02:00 UTC
HMDB IDHMDB0278969
Secondary Accession NumbersNone
Metabolite Identification
Common NamePIP(LTE4/18:1(15Z))
DescriptionPIP(LTE4/18:1(15Z)) 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(LTE4/18:1(15Z)), in particular, consists of one chain of Leukotriene E4 at the C-1 position and one chain of 15Z-octadecenoyl 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 HMDB0278969 (PIP(LTE4/18:1(15Z)))


  Mrv1652309132113132D          

 73 73  0  0  1  0            999 V2000
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1447    4.9500    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 HMDB0278969 (PIP(LTE4/18:1(15Z)))

HMDB0278969
     RDKit          3D
PIP(LTE4/18:1(15Z))
160160  0  0  0  0  0  0  0  0999 V2000
   13.4096   -0.0923   -4.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2678   -0.7659   -5.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3384   -1.4427   -4.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0793   -1.1304   -4.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4351   -0.0766   -5.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787   -0.6193   -6.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2301   -1.2314   -5.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -1.7261   -6.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978   -2.3345   -5.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8561   -4.8955   -1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -4.0578   -1.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7169   -4.2775   -2.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105   -3.0800   -0.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5283   -3.7753    0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -2.3496    0.7739 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4260   -1.0623    0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5341   -2.7690    1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
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Download

3D SDF for HMDB0278969 (PIP(LTE4/18:1(15Z)))


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M  END
> <DATABASE_ID>
HMDB0278969

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](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)OC(=O)CCCCCCCCCCCCC\C=C/CC)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H87NO19P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-43(55)68-38(36-67-72(64,65)70-49-47(59)45(57)44(56)46(58)48(49)69-71(61,62)63)35-66-50(60)39(51)37-73-41(40(52)31-30-33-42(53)54)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,12,14,20,22,24,26,28,32,38-41,44-49,52,56-59H,3-4,6,8-11,13,15-19,21,23,25,27,29-31,33-37,51H2,1-2H3,(H,53,54)(H,64,65)(H2,61,62,63)/b7-5-,14-12-,22-20-,26-24+,32-28+/t38-,39+,40+,41-,44+,45+,46-,47-,48-,49+/m1/s1

> <INCHI_KEY>
PMCUHLVQPRWJLS-DSHXBJFASA-N

> <FORMULA>
C50H87NO19P2S

> <MOLECULAR_WEIGHT>
1100.24

> <EXACT_MASS>
1099.506824755

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
118.81057264384529

> <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)-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}-2-[(15Z)-octadec-15-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
6.220701451602685

> <ALOGPS_LOGS>
-5.08

> <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>
282.29540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[hydroxy([(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxy}-2-[(15Z)-octadec-15-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0278969 (PIP(LTE4/18:1(15Z)))

HMDB0278969
     RDKit          3D
PIP(LTE4/18:1(15Z))
160160  0  0  0  0  0  0  0  0999 V2000
   13.4096   -0.0923   -4.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2678   -0.7659   -5.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3384   -1.4427   -4.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0793   -1.1304   -4.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4351   -0.0766   -5.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787   -0.6193   -6.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2301   -1.2314   -5.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -1.7261   -6.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978   -2.3345   -5.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -2.7759   -6.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -3.3702   -5.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -3.7678   -6.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -4.3147   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -5.5339   -4.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1034    1.8353    2.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317    2.8148    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    3.0948    1.2344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    3.8126    2.9009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1429    5.1725    2.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    5.3847    3.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    6.7173    3.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    6.9472    3.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224    8.3022    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0655    8.6204    3.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1190    7.5925    3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7990    7.9175    4.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8902    7.1798    5.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3006    5.8434    5.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4087    4.7987    6.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6708    3.4816    6.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6201    2.3344    6.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8678    1.0239    6.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    3.8708    3.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0660    4.4176    4.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    2.4847    3.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    2.5575    3.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.2432    3.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    0.6629    2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -0.1161    2.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.9775    1.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -0.9014   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -1.7047   -0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -0.8543   -1.3474 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2231    0.5850   -0.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -0.7792   -3.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -1.5548   -0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -2.8888   -0.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5624   -3.6730   -1.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8561   -4.8955   -1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -4.0578   -1.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7169   -4.2775   -2.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105   -3.0800   -0.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5283   -3.7753    0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -2.3496    0.7739 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4260   -1.0623    0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -3.1079    0.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5341   -2.7690    1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -4.1357    2.8021 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6323   -4.8086    3.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -5.2570    1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -3.7899    4.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4998    0.9579   -5.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1743   -0.0832   -3.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3539   -0.6298   -4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7628   -1.5978   -6.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8564   -0.0859   -6.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7221   -2.2594   -3.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4173   -1.6761   -3.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0579    0.5041   -5.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9531    0.6693   -4.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6073   -1.3913   -6.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    0.2338   -6.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594   -2.1290   -4.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534   -0.4866   -4.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -0.8445   -6.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924   -2.4690   -6.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -1.6063   -4.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -3.2221   -4.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -3.4843   -6.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -1.8863   -6.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5151    0.6333    5.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599    4.4869    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    5.3474    4.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    1.7984    4.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    2.0363    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    3.2901    3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    2.9442    4.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    1.4091    4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.4979    4.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    1.7479    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -0.5826   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    0.0230   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.0286   -3.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -3.2547   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -3.1440   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -5.4010   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -5.0533   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -5.1639   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -2.3590   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -3.2364    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -2.2632    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -0.7815   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -4.1936    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -5.7577    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -3.3087    4.0252 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
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 73160  1  0
M  END
Download

PDB for HMDB0278969 (PIP(LTE4/18:1(15Z)))

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      18.672   9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.004   7.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.337  12.320   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      13.337  13.860   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      11.797  13.860   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.877  13.860   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.337  15.400   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003  17.710   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669  20.020   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.336  16.170   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       6.668  17.710   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  24.640   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  24.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  25.410   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  24.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  23.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  22.330   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  17.710   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      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667  18.480   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.004  18.480   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      17.338  16.170   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.006  18.480   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.340  17.710   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.674  18.480   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.007  17.710   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.341  18.480   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.675  17.710   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.008  18.480   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.342  17.710   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.676  18.480   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      36.009  17.710   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.343  18.480   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      37.343  20.020   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      38.677  20.790   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      16.004  13.860   0.000  0.00  0.00           O+0
HETATM   68  P   UNK     0      17.338  14.630   0.000  0.00  0.00           P+0
HETATM   69  O   UNK     0      18.108  13.296   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      16.568  15.964   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      18.672  15.400   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      18.672  12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   72                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   66                                                  
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   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
CONECT   66    7   67   72                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70   71                                             
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   68                                                            
CONECT   72   66    2   73                                                  
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  146    0
END
Download

3D PDB for HMDB0278969 (PIP(LTE4/18:1(15Z)))

COMPND    HMDB0278969
HETATM    1  C1  UNL     1      13.410  -0.092  -4.779  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.268  -0.766  -5.546  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.338  -1.443  -4.633  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.079  -1.130  -4.536  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.435  -0.077  -5.319  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.279  -0.619  -6.154  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.230  -1.231  -5.254  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.088  -1.726  -6.139  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.998  -2.334  -5.307  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.873  -2.776  -6.242  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.742  -3.370  -5.430  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.621  -3.768  -6.340  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.452  -4.315  -5.507  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.811  -5.534  -4.741  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.329  -5.976  -3.869  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.653  -4.921  -2.842  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.788  -5.336  -1.895  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.929  -4.156  -0.959  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.792  -4.350   0.265  1.00  0.00           O  
HETATM   20  O2  UNL     1      -2.198  -2.943  -1.548  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.342  -1.775  -0.709  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.678  -1.189  -0.975  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.117  -0.073  -0.371  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.308   0.332   0.911  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.982  -0.463   1.817  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.907   1.690   1.169  1.00  0.00           C  
HETATM   27  N1  UNL     1      -5.103   1.835   2.604  1.00  0.00           N  
HETATM   28  C23 UNL     1      -4.132   2.815   0.587  1.00  0.00           C  
HETATM   29  S1  UNL     1      -2.493   3.095   1.234  1.00  0.00           S  
HETATM   30  C24 UNL     1      -2.529   3.813   2.901  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.143   5.173   2.888  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.422   5.385   3.032  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.007   6.717   3.018  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.328   6.947   3.168  1.00  0.00           C  
HETATM   35  C29 UNL     1      -6.822   8.302   3.140  1.00  0.00           C  
HETATM   36  C30 UNL     1      -8.065   8.620   3.275  1.00  0.00           C  
HETATM   37  C31 UNL     1      -9.119   7.592   3.481  1.00  0.00           C  
HETATM   38  C32 UNL     1      -9.799   7.917   4.758  1.00  0.00           C  
HETATM   39  C33 UNL     1      -9.890   7.180   5.827  1.00  0.00           C  
HETATM   40  C34 UNL     1      -9.301   5.843   5.938  1.00  0.00           C  
HETATM   41  C35 UNL     1     -10.409   4.799   6.217  1.00  0.00           C  
HETATM   42  C36 UNL     1      -9.671   3.482   6.319  1.00  0.00           C  
HETATM   43  C37 UNL     1     -10.620   2.334   6.590  1.00  0.00           C  
HETATM   44  C38 UNL     1      -9.868   1.024   6.699  1.00  0.00           C  
HETATM   45  C39 UNL     1      -1.126   3.871   3.427  1.00  0.00           C  
HETATM   46  O5  UNL     1      -1.066   4.418   4.709  1.00  0.00           O  
HETATM   47  C40 UNL     1      -0.527   2.485   3.417  1.00  0.00           C  
HETATM   48  C41 UNL     1       0.892   2.558   3.957  1.00  0.00           C  
HETATM   49  C42 UNL     1       1.598   1.243   3.981  1.00  0.00           C  
HETATM   50  C43 UNL     1       1.704   0.663   2.600  1.00  0.00           C  
HETATM   51  O6  UNL     1       0.805  -0.116   2.231  1.00  0.00           O  
HETATM   52  O7  UNL     1       2.744   0.977   1.777  1.00  0.00           O  
HETATM   53  C44 UNL     1      -1.163  -0.901  -1.128  1.00  0.00           C  
HETATM   54  O8  UNL     1      -0.031  -1.705  -0.874  1.00  0.00           O  
HETATM   55  P1  UNL     1       1.327  -0.854  -1.347  1.00  0.00           P  
HETATM   56  O9  UNL     1       1.223   0.585  -0.884  1.00  0.00           O  
HETATM   57  O10 UNL     1       1.262  -0.779  -3.060  1.00  0.00           O  
HETATM   58  O11 UNL     1       2.783  -1.555  -0.959  1.00  0.00           O  
HETATM   59  C45 UNL     1       2.732  -2.889  -0.573  1.00  0.00           C  
HETATM   60  C46 UNL     1       3.562  -3.673  -1.562  1.00  0.00           C  
HETATM   61  O12 UNL     1       2.856  -4.895  -1.740  1.00  0.00           O  
HETATM   62  C47 UNL     1       4.892  -4.058  -1.037  1.00  0.00           C  
HETATM   63  O13 UNL     1       5.717  -4.278  -2.169  1.00  0.00           O  
HETATM   64  C48 UNL     1       5.611  -3.080  -0.184  1.00  0.00           C  
HETATM   65  O14 UNL     1       6.528  -3.775   0.603  1.00  0.00           O  
HETATM   66  C49 UNL     1       4.681  -2.350   0.774  1.00  0.00           C  
HETATM   67  O15 UNL     1       4.426  -1.062   0.315  1.00  0.00           O  
HETATM   68  C50 UNL     1       3.372  -3.108   0.785  1.00  0.00           C  
HETATM   69  O16 UNL     1       2.534  -2.769   1.827  1.00  0.00           O  
HETATM   70  P2  UNL     1       2.292  -4.136   2.802  1.00  0.00           P  
HETATM   71  O17 UNL     1       3.632  -4.809   3.123  1.00  0.00           O  
HETATM   72  O18 UNL     1       1.430  -5.257   1.873  1.00  0.00           O  
HETATM   73  O19 UNL     1       1.458  -3.790   4.218  1.00  0.00           O  
HETATM   74  H1  UNL     1      13.500   0.958  -5.122  1.00  0.00           H  
HETATM   75  H2  UNL     1      13.174  -0.083  -3.686  1.00  0.00           H  
HETATM   76  H3  UNL     1      14.354  -0.630  -4.932  1.00  0.00           H  
HETATM   77  H4  UNL     1      12.763  -1.598  -6.148  1.00  0.00           H  
HETATM   78  H5  UNL     1      11.856  -0.086  -6.276  1.00  0.00           H  
HETATM   79  H6  UNL     1      11.722  -2.259  -3.995  1.00  0.00           H  
HETATM   80  H7  UNL     1       9.417  -1.676  -3.825  1.00  0.00           H  
HETATM   81  H8  UNL     1      10.058   0.504  -5.992  1.00  0.00           H  
HETATM   82  H9  UNL     1       8.953   0.669  -4.625  1.00  0.00           H  
HETATM   83  H10 UNL     1       8.607  -1.391  -6.860  1.00  0.00           H  
HETATM   84  H11 UNL     1       7.853   0.234  -6.712  1.00  0.00           H  
HETATM   85  H12 UNL     1       7.659  -2.129  -4.729  1.00  0.00           H  
HETATM   86  H13 UNL     1       6.853  -0.487  -4.557  1.00  0.00           H  
HETATM   87  H14 UNL     1       5.751  -0.844  -6.715  1.00  0.00           H  
HETATM   88  H15 UNL     1       6.492  -2.469  -6.853  1.00  0.00           H  
HETATM   89  H16 UNL     1       4.553  -1.606  -4.615  1.00  0.00           H  
HETATM   90  H17 UNL     1       5.407  -3.222  -4.784  1.00  0.00           H  
HETATM   91  H18 UNL     1       4.241  -3.484  -6.992  1.00  0.00           H  
HETATM   92  H19 UNL     1       3.496  -1.886  -6.751  1.00  0.00           H  
HETATM   93  H20 UNL     1       2.436  -2.726  -4.608  1.00  0.00           H  
HETATM   94  H21 UNL     1       3.166  -4.317  -4.988  1.00  0.00           H  
HETATM   95  H22 UNL     1       1.201  -2.947  -6.939  1.00  0.00           H  
HETATM   96  H23 UNL     1       1.909  -4.578  -7.032  1.00  0.00           H  
HETATM   97  H24 UNL     1      -0.305  -4.632  -6.281  1.00  0.00           H  
HETATM   98  H25 UNL     1       0.028  -3.490  -4.925  1.00  0.00           H  
HETATM   99  H26 UNL     1       1.744  -5.425  -4.136  1.00  0.00           H  
HETATM  100  H27 UNL     1       0.993  -6.358  -5.499  1.00  0.00           H  
HETATM  101  H28 UNL     1      -1.204  -6.209  -4.508  1.00  0.00           H  
HETATM  102  H29 UNL     1      -0.080  -6.924  -3.346  1.00  0.00           H  
HETATM  103  H30 UNL     1      -0.980  -3.992  -3.375  1.00  0.00           H  
HETATM  104  H31 UNL     1       0.204  -4.644  -2.217  1.00  0.00           H  
HETATM  105  H32 UNL     1      -1.490  -6.205  -1.292  1.00  0.00           H  
HETATM  106  H33 UNL     1      -2.719  -5.535  -2.416  1.00  0.00           H  
HETATM  107  H34 UNL     1      -2.209  -2.052   0.340  1.00  0.00           H  
HETATM  108  H35 UNL     1      -3.829  -1.081  -2.117  1.00  0.00           H  
HETATM  109  H36 UNL     1      -4.439  -2.027  -0.757  1.00  0.00           H  
HETATM  110  H37 UNL     1      -5.897   1.665   0.665  1.00  0.00           H  
HETATM  111  H38 UNL     1      -4.452   1.226   3.145  1.00  0.00           H  
HETATM  112  H39 UNL     1      -6.109   1.635   2.875  1.00  0.00           H  
HETATM  113  H40 UNL     1      -4.754   3.741   0.541  1.00  0.00           H  
HETATM  114  H41 UNL     1      -3.992   2.558  -0.514  1.00  0.00           H  
HETATM  115  H42 UNL     1      -3.125   3.156   3.544  1.00  0.00           H  
HETATM  116  H43 UNL     1      -2.494   6.025   2.752  1.00  0.00           H  
HETATM  117  H44 UNL     1      -5.124   4.562   3.171  1.00  0.00           H  
HETATM  118  H45 UNL     1      -4.361   7.572   2.880  1.00  0.00           H  
HETATM  119  H46 UNL     1      -6.902   6.064   3.301  1.00  0.00           H  
HETATM  120  H47 UNL     1      -6.089   9.116   2.993  1.00  0.00           H  
HETATM  121  H48 UNL     1      -8.371   9.699   3.238  1.00  0.00           H  
HETATM  122  H49 UNL     1      -9.858   7.620   2.625  1.00  0.00           H  
HETATM  123  H50 UNL     1      -8.726   6.588   3.516  1.00  0.00           H  
HETATM  124  H51 UNL     1     -10.298   8.921   4.819  1.00  0.00           H  
HETATM  125  H52 UNL     1     -10.460   7.604   6.703  1.00  0.00           H  
HETATM  126  H53 UNL     1      -8.568   5.764   6.782  1.00  0.00           H  
HETATM  127  H54 UNL     1      -8.839   5.516   5.019  1.00  0.00           H  
HETATM  128  H55 UNL     1     -10.974   5.070   7.109  1.00  0.00           H  
HETATM  129  H56 UNL     1     -11.043   4.740   5.310  1.00  0.00           H  
HETATM  130  H57 UNL     1      -8.892   3.507   7.087  1.00  0.00           H  
HETATM  131  H58 UNL     1      -9.188   3.306   5.325  1.00  0.00           H  
HETATM  132  H59 UNL     1     -11.393   2.238   5.816  1.00  0.00           H  
HETATM  133  H60 UNL     1     -11.044   2.517   7.610  1.00  0.00           H  
HETATM  134  H61 UNL     1     -10.470   0.246   7.208  1.00  0.00           H  
HETATM  135  H62 UNL     1      -8.943   1.156   7.330  1.00  0.00           H  
HETATM  136  H63 UNL     1      -9.515   0.633   5.725  1.00  0.00           H  
HETATM  137  H64 UNL     1      -0.460   4.487   2.761  1.00  0.00           H  
HETATM  138  H65 UNL     1      -0.675   5.347   4.661  1.00  0.00           H  
HETATM  139  H66 UNL     1      -1.119   1.798   4.070  1.00  0.00           H  
HETATM  140  H67 UNL     1      -0.498   2.036   2.416  1.00  0.00           H  
HETATM  141  H68 UNL     1       1.492   3.290   3.365  1.00  0.00           H  
HETATM  142  H69 UNL     1       0.824   2.944   4.991  1.00  0.00           H  
HETATM  143  H70 UNL     1       2.668   1.409   4.287  1.00  0.00           H  
HETATM  144  H71 UNL     1       1.173   0.498   4.650  1.00  0.00           H  
HETATM  145  H72 UNL     1       3.362   1.748   2.010  1.00  0.00           H  
HETATM  146  H73 UNL     1      -1.222  -0.583  -2.184  1.00  0.00           H  
HETATM  147  H74 UNL     1      -1.149   0.023  -0.509  1.00  0.00           H  
HETATM  148  H75 UNL     1       0.797   0.029  -3.375  1.00  0.00           H  
HETATM  149  H76 UNL     1       1.669  -3.255  -0.565  1.00  0.00           H  
HETATM  150  H77 UNL     1       3.591  -3.144  -2.536  1.00  0.00           H  
HETATM  151  H78 UNL     1       2.811  -5.401  -0.900  1.00  0.00           H  
HETATM  152  H79 UNL     1       4.881  -5.053  -0.512  1.00  0.00           H  
HETATM  153  H80 UNL     1       6.109  -5.164  -2.196  1.00  0.00           H  
HETATM  154  H81 UNL     1       6.218  -2.359  -0.799  1.00  0.00           H  
HETATM  155  H82 UNL     1       6.703  -3.236   1.399  1.00  0.00           H  
HETATM  156  H83 UNL     1       5.119  -2.263   1.784  1.00  0.00           H  
HETATM  157  H84 UNL     1       5.085  -0.781  -0.381  1.00  0.00           H  
HETATM  158  H85 UNL     1       3.683  -4.194   0.882  1.00  0.00           H  
HETATM  159  H86 UNL     1       0.758  -5.758   2.428  1.00  0.00           H  
HETATM  160  H87 UNL     1       0.629  -3.309   4.025  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4    4   79
CONECT    4    5   80
CONECT    5    6   81   82
CONECT    6    7   83   84
CONECT    7    8   85   86
CONECT    8    9   87   88
CONECT    9   10   89   90
CONECT   10   11   91   92
CONECT   11   12   93   94
CONECT   12   13   95   96
CONECT   13   14   97   98
CONECT   14   15   99  100
CONECT   15   16  101  102
CONECT   16   17  103  104
CONECT   17   18  105  106
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   53  107
CONECT   22   23  108  109
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   28  110
CONECT   27  111  112
CONECT   28   29  113  114
CONECT   29   30
CONECT   30   31   45  115
CONECT   31   32   32  116
CONECT   32   33  117
CONECT   33   34   34  118
CONECT   34   35  119
CONECT   35   36   36  120
CONECT   36   37  121
CONECT   37   38  122  123
CONECT   38   39   39  124
CONECT   39   40  125
CONECT   40   41  126  127
CONECT   41   42  128  129
CONECT   42   43  130  131
CONECT   43   44  132  133
CONECT   44  134  135  136
CONECT   45   46   47  137
CONECT   46  138
CONECT   47   48  139  140
CONECT   48   49  141  142
CONECT   49   50  143  144
CONECT   50   51   51   52
CONECT   52  145
CONECT   53   54  146  147
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   57  148
CONECT   58   59
CONECT   59   60   68  149
CONECT   60   61   62  150
CONECT   61  151
CONECT   62   63   64  152
CONECT   63  153
CONECT   64   65   66  154
CONECT   65  155
CONECT   66   67   68  156
CONECT   67  157
CONECT   68   69  158
CONECT   69   70
CONECT   70   71   71   72   73
CONECT   72  159
CONECT   73  160
END
Download

SMILES for HMDB0278969 (PIP(LTE4/18:1(15Z)))

CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](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)OC(=O)CCCCCCCCCCCCC\C=C/CC)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0278969 (PIP(LTE4/18:1(15Z)))

InChI=1S/C50H87NO19P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-43(55)68-38(36-67-72(64,65)70-49-47(59)45(57)44(56)46(58)48(49)69-71(61,62)63)35-66-50(60)39(51)37-73-41(40(52)31-30-33-42(53)54)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,12,14,20,22,24,26,28,32,38-41,44-49,52,56-59H,3-4,6,8-11,13,15-19,21,23,25,27,29-31,33-37,51H2,1-2H3,(H,53,54)(H,64,65)(H2,61,62,63)/b7-5-,14-12-,22-20-,26-24+,32-28+/t38-,39+,40+,41-,44+,45+,46-,47-,48-,49+/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)-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}-2-[(15Z)-octadec-15-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateHMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}-2-[(15Z)-octadec-15-enoyloxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateHMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}-2-[(15Z)-octadec-15-enoyloxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidHMDB
Chemical FormulaC50H87NO19P2S
Average Molecular Weight1100.24
Monoisotopic Molecular Weight1099.506824755
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}-2-[(15Z)-octadec-15-enoyloxy]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)-3-{[hydroxy([(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy)phosphoryl]oxy}-2-[(15Z)-octadec-15-enoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](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)OC(=O)CCCCCCCCCCCCC\C=C/CC)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C50H87NO19P2S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-43(55)68-38(36-67-72(64,65)70-49-47(59)45(57)44(56)46(58)48(49)69-71(61,62)63)35-66-50(60)39(51)37-73-41(40(52)31-30-33-42(53)54)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,12,14,20,22,24,26,28,32,38-41,44-49,52,56-59H,3-4,6,8-11,13,15-19,21,23,25,27,29-31,33-37,51H2,1-2H3,(H,53,54)(H,64,65)(H2,61,62,63)/b7-5-,14-12-,22-20-,26-24+,32-28+/t38-,39+,40+,41-,44+,45+,46-,47-,48-,49+/m1/s1
InChI KeyPMCUHLVQPRWJLS-DSHXBJFASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylinositol phosphates. These are phosphorylated derivatives of phosphatidylinositols, which are glycerophosphoinositols where the glycerol is esterified with two fatty acids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositol phosphates
Direct ParentPhosphatidylinositol phosphates
Alternative Parents
Substituents
  • Diacylglycerophosphoinositol phosphate
  • Leukotriene
  • Diacylglycerophosphoinositol
  • Hydroxyeicosatetraenoic acid
  • Glycerophosphoinositol
  • Eicosanoid
  • Inositol phosphate
  • Alpha-amino acid ester
  • Cysteine or derivatives
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Dialkyl phosphate
  • Monoalkyl phosphate
  • Thia fatty acid
  • Hydroxy fatty acid
  • Fatty acid ester
  • Cyclohexanol
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
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
logP3.32ALOGPS
logP6.22ChemAxon
logS-5.1ALOGPS
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 Count45ChemAxon
Refractivity282.3 m³·mol⁻¹ChemAxon
Polarizability118.81 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]+330.53332859911
AllCCS[M+H-H2O]+331.09232859911
AllCCS[M+Na]+329.81832859911
AllCCS[M+NH4]+329.98332859911
AllCCS[M-H]-309.0932859911
AllCCS[M+Na-2H]-315.50632859911
AllCCS[M+HCOO]-322.45232859911
DeepCCS[M+H]+294.23930932474
DeepCCS[M-H]-292.58630932474
DeepCCS[M-2H]-326.62130932474
DeepCCS[M+Na]+300.39630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/18:1(15Z)) 10V, Positive-QTOFsplash10-000l-9700000000-3f7611fbdf0f70f4db582021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/18:1(15Z)) 20V, Positive-QTOFsplash10-066u-4900000000-72011fd6e210eb691ff72021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/18:1(15Z)) 40V, Positive-QTOFsplash10-0apl-1901000000-07a6fc8bc5d4cdc8e6a42021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/18:1(15Z)) 10V, Negative-QTOFsplash10-0002-9000000000-f9f475f7751dcbf181992021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/18:1(15Z)) 20V, Negative-QTOFsplash10-001i-4029100001-99a82eb2693cbe661df72021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(LTE4/18:1(15Z)) 40V, Negative-QTOFsplash10-0059-9045200000-dc0eaee2190ab0a55a7d2021-10-19Wishart 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 Compound156982321
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