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Showing metabocard for PGP(PGE2/i-20:0) (HMDB0275639)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 04:00:53 UTC
Update Date2022-11-30 20:00:22 UTC
HMDB IDHMDB0275639
Secondary Accession NumbersNone
Metabolite Identification
Common NamePGP(PGE2/i-20:0)
DescriptionPGP(PGE2/i-20:0) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphoglycerophosphates can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PGP(PGE2/i-20:0), in particular, consists of one chain of one Prostaglandin E2 at the C-1 position and one chain of 18-methylnonadecanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PGP backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0275639 (PGP(PGE2/i-20:0))


  Mrv1652309132106012D          

 64 64  0  0  1  0            999 V2000
    3.6004    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    0.8627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8859    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0129    1.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3148    2.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 62 64  1  0  0  0  0
M  END
Download

3D MOL for HMDB0275639 (PGP(PGE2/i-20:0))

HMDB0275639
     RDKit          3D
PGP(PGE2/i-20:0)
148148  0  0  0  0  0  0  0  0999 V2000
    3.2883    2.4131   10.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    3.5285    9.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    2.8882    8.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    1.7879    7.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523    1.0406    6.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -0.0299    6.1356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8859   -0.7989    7.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -0.8908    5.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -1.4567    4.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -2.3480    3.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7606   -3.7033    3.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5325   -4.6920    3.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -4.0656    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -3.0665    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -3.1852   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -1.8455    1.8663 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6345   -0.9809    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.2400    2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625    1.4259    1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025    1.6538    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    2.5046   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    2.7101   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    3.5266   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    4.7713   -2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    3.0456   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    3.9486   -2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    3.2802   -2.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0903    2.9209   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    1.9939   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0289   -3.6882   -6.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -3.8962   -6.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -2.8731   -5.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -2.7758   -4.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   -1.6991   -3.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -1.6622   -1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -0.6236   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -0.7400    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307   -0.5103   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.2862    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    1.9577    9.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    2.7698   11.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    1.6047   10.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    3.7966    8.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    4.3829    9.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657    3.6710    7.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328    2.5114    9.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    2.2514    7.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    1.0440    8.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    0.5012    7.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643    1.6984    6.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.4783    5.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -0.5675    7.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564   -1.0676    5.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.2925    3.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023   -2.4655    3.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -3.6129    3.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825   -5.3301    4.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -3.9043    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -5.1077    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -1.3191    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290   -1.6405    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0275639 (PGP(PGE2/i-20:0))


  Mrv1652309132106012D          

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M  END
> <DATABASE_ID>
HMDB0275639

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H84O16P2/c1-4-5-20-26-38(47)30-31-42-41(43(49)32-44(42)50)27-22-18-19-23-28-45(51)58-35-40(36-61-64(56,57)60-34-39(48)33-59-63(53,54)55)62-46(52)29-24-17-15-13-11-9-7-6-8-10-12-14-16-21-25-37(2)3/h18,22,30-31,37-42,44,47-48,50H,4-17,19-21,23-29,32-36H2,1-3H3,(H,56,57)(H2,53,54,55)/b22-18-,31-30+/t38-,39-,40+,41+,42+,44+/m0/s1

> <INCHI_KEY>
IBALZPSKEXVBNU-POYPRXQOSA-N

> <FORMULA>
C46H84O16P2

> <MOLECULAR_WEIGHT>
955.11

> <EXACT_MASS>
954.523460621

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
105.56723932053076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(18-methylnonadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
9.402897938666666

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.040299726546623

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3552389809121381

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6267709738024054

> <JCHEM_POLAR_SURFACE_AREA>
252.87999999999994

> <JCHEM_REFRACTIVITY>
246.8849000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(18-methylnonadecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0275639 (PGP(PGE2/i-20:0))

HMDB0275639
     RDKit          3D
PGP(PGE2/i-20:0)
148148  0  0  0  0  0  0  0  0999 V2000
    3.2883    2.4131   10.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    3.5285    9.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    2.8882    8.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    1.7879    7.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523    1.0406    6.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -0.0299    6.1356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8859   -0.7989    7.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -0.8908    5.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -1.4567    4.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -2.3480    3.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7606   -3.7033    3.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5325   -4.6920    3.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -4.0656    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -3.0665    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -3.1852   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -1.8455    1.8663 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6345   -0.9809    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.2400    2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625    1.4259    1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025    1.6538    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    2.5046   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    2.7101   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    3.5266   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    4.7713   -2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    3.0456   -1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    3.9486   -2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    3.2802   -2.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0903    2.9209   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    1.9939   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    1.6366    1.3918 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7467    2.4482    2.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    1.8995    1.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    0.0107    1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -0.6832    1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -2.1424    2.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1108   -2.2614    3.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414   -2.7862    2.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -2.1404    3.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -2.8744    4.0998 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8840   -4.0220    5.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -1.7133    4.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -3.5477    2.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    2.2155   -2.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274    2.1806   -4.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    3.1918   -4.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    0.9611   -4.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    1.0817   -6.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    1.4744   -6.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    1.5021   -7.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.8733   -7.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412    1.2298   -7.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949   -0.2080   -7.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -1.1577   -6.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577   -2.5380   -7.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -3.6882   -6.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -3.8962   -6.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -2.8731   -5.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -2.7758   -4.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   -1.6991   -3.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -1.6622   -1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -0.6236   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -0.7400    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307   -0.5103   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.2862    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    1.9577    9.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    2.7698   11.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    1.6047   10.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    3.7966    8.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    4.3829    9.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657    3.6710    7.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328    2.5114    9.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    2.2514    7.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    1.0440    8.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    0.5012    7.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643    1.6984    6.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.4783    5.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -0.5675    7.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564   -1.0676    5.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.2925    3.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023   -2.4655    3.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -3.6129    3.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825   -5.3301    4.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -3.9043    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -5.1077    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -1.3191    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290   -1.6405    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -0.9277    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    0.2588    3.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8787    2.3341    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    0.8160   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627    2.3413   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    3.4927    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    2.0000    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0932    3.2360   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    1.7425   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    4.8044   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    4.3079   -3.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    4.0783   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    2.4846   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    3.8634   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    2.1908    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -0.2631    2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -0.6940    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -2.6151    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -3.1429    3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -2.6996    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -3.8529    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249   -2.1258    5.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -4.1091    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    0.7460   -5.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    0.0630   -4.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    1.8363   -6.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    0.1048   -6.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    2.4650   -5.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326    0.6793   -5.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    2.3588   -8.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    0.6348   -8.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    2.9917   -7.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100    1.9041   -9.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8875    1.3736   -6.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188    1.8682   -7.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1832   -0.3969   -7.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0192   -0.4389   -8.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460   -0.9862   -5.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -0.8867   -7.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -2.5833   -8.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9113   -1.8371   -3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8310   -1.4775   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5400    0.2008    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    1.3242    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56130  1  0
 56131  1  0
 57132  1  0
 57133  1  0
 58134  1  0
 58135  1  0
 59136  1  0
 59137  1  0
 60138  1  0
 60139  1  0
 61140  1  0
 61141  1  0
 62142  1  0
 63143  1  0
 63144  1  0
 63145  1  0
 64146  1  0
 64147  1  0
 64148  1  0
M  END
Download

PDB for HMDB0275639 (PGP(PGE2/i-20:0))

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       6.721   0.070   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.721   1.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.387   2.380   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.387   3.920   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       6.721   4.690   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       7.491   3.357   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.951   6.024   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.054   5.460   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.054   2.380   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.388   1.610   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       9.388   0.070   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      10.928   0.070   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.848   0.070   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.388  -1.470   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.054  -2.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.054  -3.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.721  -4.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.387  -3.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.053  -4.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.053  -6.090   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.720  -3.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.386  -4.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.052  -3.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.281  -4.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.281  -6.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.052  -6.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.052  -8.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.298  -9.305   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.763  -8.829   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.822 -10.769   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.718 -10.769   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.623 -12.015   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.194  -9.305   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.658  -8.829   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.978  -7.323   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.443  -6.847   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.763  -5.340   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.588  -7.877   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.267  -9.383   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.412 -10.414   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.092 -11.920   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.236 -12.951   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.388  -4.550   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.722  -3.780   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.722  -2.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.055  -4.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.389  -3.780   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.723  -4.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.056  -3.780   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.390  -4.550   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.724  -3.780   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.057  -4.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.391  -3.780   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.725  -4.550   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.058  -3.780   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.392  -4.550   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.726  -3.780   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.060  -4.550   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.393  -3.780   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.727  -4.550   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.061  -3.780   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.394  -4.550   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.728  -3.780   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.394  -6.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   16   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   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   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END
Download

3D PDB for HMDB0275639 (PGP(PGE2/i-20:0))

COMPND    HMDB0275639
HETATM    1  C1  UNL     1       3.288   2.413  10.247  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.817   3.529   9.362  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.924   2.888   8.513  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.273   1.788   7.732  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.252   1.041   6.838  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.407  -0.030   6.136  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.886  -0.799   7.209  1.00  0.00           O  
HETATM    8  C7  UNL     1       5.220  -0.891   5.271  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.697  -1.457   4.204  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.435  -2.348   3.262  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.761  -3.703   3.193  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.533  -4.692   3.835  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.606  -4.066   1.740  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.422  -3.066   1.019  1.00  0.00           C  
HETATM   15  O3  UNL     1       5.970  -3.185  -0.038  1.00  0.00           O  
HETATM   16  C13 UNL     1       5.443  -1.845   1.866  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.634  -0.981   1.497  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.781   0.240   2.263  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.762   1.426   1.660  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.603   1.654   0.232  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.358   2.505  -0.032  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.182   2.710  -1.526  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.010   3.527  -1.820  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.179   4.771  -2.061  1.00  0.00           O  
HETATM   25  O5  UNL     1       2.698   3.046  -1.861  1.00  0.00           O  
HETATM   26  C21 UNL     1       1.675   3.949  -2.168  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.299   3.280  -2.107  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.090   2.921  -0.649  1.00  0.00           C  
HETATM   29  O6  UNL     1       1.051   1.994  -0.235  1.00  0.00           O  
HETATM   30  P1  UNL     1       0.791   1.637   1.392  1.00  0.00           P  
HETATM   31  O7  UNL     1       1.747   2.448   2.280  1.00  0.00           O  
HETATM   32  O8  UNL     1      -0.802   1.900   1.866  1.00  0.00           O  
HETATM   33  O9  UNL     1       1.188   0.011   1.720  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.024  -0.683   1.972  1.00  0.00           C  
HETATM   35  C25 UNL     1       0.287  -2.142   2.274  1.00  0.00           C  
HETATM   36  O10 UNL     1       1.111  -2.261   3.382  1.00  0.00           O  
HETATM   37  C26 UNL     1      -1.041  -2.786   2.631  1.00  0.00           C  
HETATM   38  O11 UNL     1      -1.597  -2.140   3.727  1.00  0.00           O  
HETATM   39  P2  UNL     1      -3.066  -2.874   4.100  1.00  0.00           P  
HETATM   40  O12 UNL     1      -2.884  -4.022   5.081  1.00  0.00           O  
HETATM   41  O13 UNL     1      -4.140  -1.713   4.656  1.00  0.00           O  
HETATM   42  O14 UNL     1      -3.714  -3.548   2.671  1.00  0.00           O  
HETATM   43  O15 UNL     1       0.194   2.216  -2.976  1.00  0.00           O  
HETATM   44  C27 UNL     1      -0.627   2.181  -4.115  1.00  0.00           C  
HETATM   45  O16 UNL     1      -1.301   3.192  -4.365  1.00  0.00           O  
HETATM   46  C28 UNL     1      -0.648   0.961  -4.950  1.00  0.00           C  
HETATM   47  C29 UNL     1      -1.322   1.082  -6.245  1.00  0.00           C  
HETATM   48  C30 UNL     1      -2.791   1.474  -6.244  1.00  0.00           C  
HETATM   49  C31 UNL     1      -3.271   1.502  -7.683  1.00  0.00           C  
HETATM   50  C32 UNL     1      -4.627   1.873  -7.988  1.00  0.00           C  
HETATM   51  C33 UNL     1      -5.841   1.230  -7.514  1.00  0.00           C  
HETATM   52  C34 UNL     1      -6.095  -0.208  -7.742  1.00  0.00           C  
HETATM   53  C35 UNL     1      -5.214  -1.158  -6.931  1.00  0.00           C  
HETATM   54  C36 UNL     1      -5.558  -2.538  -7.342  1.00  0.00           C  
HETATM   55  C37 UNL     1      -5.029  -3.688  -6.619  1.00  0.00           C  
HETATM   56  C38 UNL     1      -3.601  -3.896  -6.357  1.00  0.00           C  
HETATM   57  C39 UNL     1      -2.958  -2.873  -5.457  1.00  0.00           C  
HETATM   58  C40 UNL     1      -3.631  -2.776  -4.130  1.00  0.00           C  
HETATM   59  C41 UNL     1      -2.980  -1.699  -3.299  1.00  0.00           C  
HETATM   60  C42 UNL     1      -3.752  -1.662  -1.993  1.00  0.00           C  
HETATM   61  C43 UNL     1      -3.284  -0.624  -1.031  1.00  0.00           C  
HETATM   62  C44 UNL     1      -4.189  -0.740   0.201  1.00  0.00           C  
HETATM   63  C45 UNL     1      -5.631  -0.510  -0.208  1.00  0.00           C  
HETATM   64  C46 UNL     1      -3.799   0.286   1.254  1.00  0.00           C  
HETATM   65  H1  UNL     1       2.370   1.958   9.847  1.00  0.00           H  
HETATM   66  H2  UNL     1       3.046   2.770  11.272  1.00  0.00           H  
HETATM   67  H3  UNL     1       4.038   1.605  10.355  1.00  0.00           H  
HETATM   68  H4  UNL     1       3.006   3.797   8.660  1.00  0.00           H  
HETATM   69  H5  UNL     1       4.202   4.383   9.940  1.00  0.00           H  
HETATM   70  H6  UNL     1       5.266   3.671   7.834  1.00  0.00           H  
HETATM   71  H7  UNL     1       5.733   2.511   9.183  1.00  0.00           H  
HETATM   72  H8  UNL     1       3.529   2.251   7.053  1.00  0.00           H  
HETATM   73  H9  UNL     1       3.763   1.044   8.379  1.00  0.00           H  
HETATM   74  H10 UNL     1       5.989   0.501   7.469  1.00  0.00           H  
HETATM   75  H11 UNL     1       5.764   1.698   6.138  1.00  0.00           H  
HETATM   76  H12 UNL     1       3.568   0.478   5.654  1.00  0.00           H  
HETATM   77  H13 UNL     1       2.935  -0.568   7.352  1.00  0.00           H  
HETATM   78  H14 UNL     1       6.256  -1.068   5.503  1.00  0.00           H  
HETATM   79  H15 UNL     1       3.637  -1.292   3.946  1.00  0.00           H  
HETATM   80  H16 UNL     1       6.502  -2.466   3.613  1.00  0.00           H  
HETATM   81  H17 UNL     1       3.768  -3.613   3.707  1.00  0.00           H  
HETATM   82  H18 UNL     1       4.883  -5.330   4.218  1.00  0.00           H  
HETATM   83  H19 UNL     1       3.541  -3.904   1.433  1.00  0.00           H  
HETATM   84  H20 UNL     1       4.924  -5.108   1.527  1.00  0.00           H  
HETATM   85  H21 UNL     1       4.484  -1.319   1.643  1.00  0.00           H  
HETATM   86  H22 UNL     1       7.529  -1.641   1.764  1.00  0.00           H  
HETATM   87  H23 UNL     1       6.664  -0.928   0.416  1.00  0.00           H  
HETATM   88  H24 UNL     1       6.922   0.259   3.336  1.00  0.00           H  
HETATM   89  H25 UNL     1       6.879   2.334   2.287  1.00  0.00           H  
HETATM   90  H26 UNL     1       6.677   0.816  -0.445  1.00  0.00           H  
HETATM   91  H27 UNL     1       7.463   2.341  -0.070  1.00  0.00           H  
HETATM   92  H28 UNL     1       5.422   3.493   0.460  1.00  0.00           H  
HETATM   93  H29 UNL     1       4.457   2.000   0.333  1.00  0.00           H  
HETATM   94  H30 UNL     1       6.093   3.236  -1.867  1.00  0.00           H  
HETATM   95  H31 UNL     1       5.179   1.742  -2.072  1.00  0.00           H  
HETATM   96  H32 UNL     1       1.719   4.804  -1.499  1.00  0.00           H  
HETATM   97  H33 UNL     1       1.875   4.308  -3.206  1.00  0.00           H  
HETATM   98  H34 UNL     1      -0.409   4.078  -2.380  1.00  0.00           H  
HETATM   99  H35 UNL     1      -0.904   2.485  -0.447  1.00  0.00           H  
HETATM  100  H36 UNL     1       0.161   3.863  -0.068  1.00  0.00           H  
HETATM  101  H37 UNL     1      -0.872   2.191   2.812  1.00  0.00           H  
HETATM  102  H38 UNL     1      -0.568  -0.263   2.798  1.00  0.00           H  
HETATM  103  H39 UNL     1      -0.643  -0.694   1.064  1.00  0.00           H  
HETATM  104  H40 UNL     1       0.772  -2.615   1.417  1.00  0.00           H  
HETATM  105  H41 UNL     1       0.974  -3.143   3.811  1.00  0.00           H  
HETATM  106  H42 UNL     1      -1.729  -2.700   1.762  1.00  0.00           H  
HETATM  107  H43 UNL     1      -0.928  -3.853   2.879  1.00  0.00           H  
HETATM  108  H44 UNL     1      -4.825  -2.126   5.270  1.00  0.00           H  
HETATM  109  H45 UNL     1      -4.516  -4.109   2.883  1.00  0.00           H  
HETATM  110  H46 UNL     1       0.452   0.746  -5.179  1.00  0.00           H  
HETATM  111  H47 UNL     1      -0.957   0.063  -4.356  1.00  0.00           H  
HETATM  112  H48 UNL     1      -0.818   1.836  -6.907  1.00  0.00           H  
HETATM  113  H49 UNL     1      -1.291   0.105  -6.815  1.00  0.00           H  
HETATM  114  H50 UNL     1      -2.915   2.465  -5.795  1.00  0.00           H  
HETATM  115  H51 UNL     1      -3.333   0.679  -5.705  1.00  0.00           H  
HETATM  116  H52 UNL     1      -2.608   2.359  -8.126  1.00  0.00           H  
HETATM  117  H53 UNL     1      -2.834   0.635  -8.273  1.00  0.00           H  
HETATM  118  H54 UNL     1      -4.735   2.992  -7.671  1.00  0.00           H  
HETATM  119  H55 UNL     1      -4.710   1.904  -9.135  1.00  0.00           H  
HETATM  120  H56 UNL     1      -5.888   1.374  -6.373  1.00  0.00           H  
HETATM  121  H57 UNL     1      -6.719   1.868  -7.837  1.00  0.00           H  
HETATM  122  H58 UNL     1      -7.183  -0.397  -7.511  1.00  0.00           H  
HETATM  123  H59 UNL     1      -6.019  -0.439  -8.833  1.00  0.00           H  
HETATM  124  H60 UNL     1      -5.446  -0.986  -5.885  1.00  0.00           H  
HETATM  125  H61 UNL     1      -4.182  -0.887  -7.249  1.00  0.00           H  
HETATM  126  H62 UNL     1      -5.364  -2.583  -8.465  1.00  0.00           H  
HETATM  127  H63 UNL     1      -6.698  -2.596  -7.320  1.00  0.00           H  
HETATM  128  H64 UNL     1      -5.341  -4.602  -7.247  1.00  0.00           H  
HETATM  129  H65 UNL     1      -5.652  -3.920  -5.678  1.00  0.00           H  
HETATM  130  H66 UNL     1      -3.469  -4.907  -5.921  1.00  0.00           H  
HETATM  131  H67 UNL     1      -3.053  -3.907  -7.327  1.00  0.00           H  
HETATM  132  H68 UNL     1      -1.934  -3.330  -5.220  1.00  0.00           H  
HETATM  133  H69 UNL     1      -2.712  -1.943  -5.944  1.00  0.00           H  
HETATM  134  H70 UNL     1      -3.491  -3.747  -3.595  1.00  0.00           H  
HETATM  135  H71 UNL     1      -4.715  -2.504  -4.187  1.00  0.00           H  
HETATM  136  H72 UNL     1      -1.911  -1.837  -3.156  1.00  0.00           H  
HETATM  137  H73 UNL     1      -3.139  -0.721  -3.790  1.00  0.00           H  
HETATM  138  H74 UNL     1      -4.831  -1.478  -2.204  1.00  0.00           H  
HETATM  139  H75 UNL     1      -3.661  -2.654  -1.544  1.00  0.00           H  
HETATM  140  H76 UNL     1      -3.431   0.420  -1.402  1.00  0.00           H  
HETATM  141  H77 UNL     1      -2.250  -0.715  -0.705  1.00  0.00           H  
HETATM  142  H78 UNL     1      -4.115  -1.734   0.647  1.00  0.00           H  
HETATM  143  H79 UNL     1      -6.031  -1.479  -0.568  1.00  0.00           H  
HETATM  144  H80 UNL     1      -5.725   0.287  -0.965  1.00  0.00           H  
HETATM  145  H81 UNL     1      -6.185  -0.244   0.733  1.00  0.00           H  
HETATM  146  H82 UNL     1      -2.821   0.041   1.677  1.00  0.00           H  
HETATM  147  H83 UNL     1      -4.540   0.201   2.082  1.00  0.00           H  
HETATM  148  H84 UNL     1      -3.894   1.324   0.863  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7    8   76
CONECT    7   77
CONECT    8    9    9   78
CONECT    9   10   79
CONECT   10   11   16   80
CONECT   11   12   13   81
CONECT   12   82
CONECT   13   14   83   84
CONECT   14   15   15   16
CONECT   16   17   85
CONECT   17   18   86   87
CONECT   18   19   19   88
CONECT   19   20   89
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   94   95
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   96   97
CONECT   27   28   43   98
CONECT   28   29   99  100
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32  101
CONECT   33   34
CONECT   34   35  102  103
CONECT   35   36   37  104
CONECT   36  105
CONECT   37   38  106  107
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  108
CONECT   42  109
CONECT   43   44
CONECT   44   45   45   46
CONECT   46   47  110  111
CONECT   47   48  112  113
CONECT   48   49  114  115
CONECT   49   50  116  117
CONECT   50   51  118  119
CONECT   51   52  120  121
CONECT   52   53  122  123
CONECT   53   54  124  125
CONECT   54   55  126  127
CONECT   55   56  128  129
CONECT   56   57  130  131
CONECT   57   58  132  133
CONECT   58   59  134  135
CONECT   59   60  136  137
CONECT   60   61  138  139
CONECT   61   62  140  141
CONECT   62   63   64  142
CONECT   63  143  144  145
CONECT   64  146  147  148
END
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SMILES for HMDB0275639 (PGP(PGE2/i-20:0))

CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
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INCHI for HMDB0275639 (PGP(PGE2/i-20:0))

InChI=1S/C46H84O16P2/c1-4-5-20-26-38(47)30-31-42-41(43(49)32-44(42)50)27-22-18-19-23-28-45(51)58-35-40(36-61-64(56,57)60-34-39(48)33-59-63(53,54)55)62-46(52)29-24-17-15-13-11-9-7-6-8-10-12-14-16-21-25-37(2)3/h18,22,30-31,37-42,44,47-48,50H,4-17,19-21,23-29,32-36H2,1-3H3,(H,56,57)(H2,53,54,55)/b22-18-,31-30+/t38-,39-,40+,41+,42+,44+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2S)-2-Hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(18-methylnonadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonateGenerator
Chemical FormulaC46H84O16P2
Average Molecular Weight955.11
Monoisotopic Molecular Weight954.523460621
IUPAC Name[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(18-methylnonadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
Traditional Name(2S)-2-hydroxy-3-{[hydroxy((2R)-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(18-methylnonadecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C46H84O16P2/c1-4-5-20-26-38(47)30-31-42-41(43(49)32-44(42)50)27-22-18-19-23-28-45(51)58-35-40(36-61-64(56,57)60-34-39(48)33-59-63(53,54)55)62-46(52)29-24-17-15-13-11-9-7-6-8-10-12-14-16-21-25-37(2)3/h18,22,30-31,37-42,44,47-48,50H,4-17,19-21,23-29,32-36H2,1-3H3,(H,56,57)(H2,53,54,55)/b22-18-,31-30+/t38-,39-,40+,41+,42+,44+/m0/s1
InChI KeyIBALZPSKEXVBNU-POYPRXQOSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
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
logP5.7ALOGPS
logP9.4ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)1.36ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area252.88 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity246.88 m³·mol⁻¹ChemAxon
Polarizability105.57 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]+307.8832859911
AllCCS[M+H-H2O]+308.21632859911
AllCCS[M+Na]+307.4332859911
AllCCS[M+NH4]+307.53532859911
AllCCS[M-H]-304.05732859911
AllCCS[M+Na-2H]-310.73732859911
AllCCS[M+HCOO]-318.03132859911
DeepCCS[M+H]+283.06930932474
DeepCCS[M-H]-281.17430932474
DeepCCS[M-2H]-314.79830932474
DeepCCS[M+Na]+288.84730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(PGE2/i-20:0) 10V, Positive-QTOFsplash10-000i-1000003269-30c1f1385261409276612021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(PGE2/i-20:0) 20V, Positive-QTOFsplash10-000i-4200001592-b26bf4c0bd33d86ce1af2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(PGE2/i-20:0) 40V, Positive-QTOFsplash10-0a4j-3102592000-635d00ff73510d4e05d92021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(PGE2/i-20:0) 10V, Negative-QTOFsplash10-0f79-0000000039-71d1355561aa2e483dd62021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(PGE2/i-20:0) 20V, Negative-QTOFsplash10-002r-4011000195-b9303bfd75d62feb71b22021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(PGE2/i-20:0) 40V, Negative-QTOFsplash10-004i-9050011020-8dceb8cb8b45fd718acd2021-10-19Wishart 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 References
  1. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]