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Showing metabocard for PG(LTE4/a-21:0) (HMDB0270876)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-12 18:40:13 UTC
Update Date2022-11-30 19:58:15 UTC
HMDB IDHMDB0270876
Secondary Accession NumbersNone
Metabolite Identification
Common NamePG(LTE4/a-21:0)
DescriptionPG(LTE4/a-21:0) is an oxidized phosphatidylglycerol (PG). Oxidized phosphatidylglycerols 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 phosphatidylglycerols 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, phosphatidylglycerols 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. PG(LTE4/a-21:0), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 18-methyleicosanoyl 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 PGs can be synthesized via three different routes. In one route, the oxidized PG is synthetized de novo following the same mechanisms as for PGs 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 PG backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0270876 (PG(LTE4/a-21:0))


  Mrv1652309122120402D          

 66 65  0  0  1  0            999 V2000
   14.8841    4.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520    5.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2738    5.5197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5278    5.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7313    7.6340    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.9091    7.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7991    8.4562    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 HMDB0270876 (PG(LTE4/a-21:0))

HMDB0270876
     RDKit          3D
PG(LTE4/a-21:0)
156155  0  0  0  0  0  0  0  0999 V2000
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   -4.7158    1.6218   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    1.9793   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    3.3735   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897    3.8868   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8997   -2.2780   -2.4760 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3143   -3.6138   -3.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029   -4.5603   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797   -5.8739   -2.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670   -5.8053   -3.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9266   -4.7524   -3.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6430   -6.9282   -4.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0270876 (PG(LTE4/a-21:0))


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M  END
> <DATABASE_ID>
HMDB0270876

> <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)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H90NO13PS/c1-4-6-7-8-9-10-11-17-20-23-26-29-34-47(46(54)33-31-35-48(55)56)66-41-45(51)50(58)61-39-44(40-63-65(59,60)62-38-43(53)37-52)64-49(57)36-30-27-24-21-18-15-13-12-14-16-19-22-25-28-32-42(3)5-2/h9-10,17,20,23,26,29,34,42-47,52-54H,4-8,11-16,18-19,21-22,24-25,27-28,30-33,35-41,51H2,1-3H3,(H,55,56)(H,59,60)/b10-9-,20-17-,26-23+,34-29+/t42?,43-,44+,45-,46-,47+/m0/s1

> <INCHI_KEY>
ZEILIQZUHBYAPR-KXWLNYPKSA-N

> <FORMULA>
C50H90NO13PS

> <MOLECULAR_WEIGHT>
976.3

> <EXACT_MASS>
975.587050134

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
114.9955766928596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(18-methylicosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
10.045947210850862

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.153368987772141

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8883948833216206

> <JCHEM_PKA_STRONGEST_BASIC>
7.029351086509348

> <JCHEM_POLAR_SURFACE_AREA>
232.36999999999998

> <JCHEM_REFRACTIVITY>
268.7976000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[(2S)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}-2-[(18-methylicosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0270876 (PG(LTE4/a-21:0))

HMDB0270876
     RDKit          3D
PG(LTE4/a-21:0)
156155  0  0  0  0  0  0  0  0999 V2000
   -5.9056    1.6726   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158    1.6218   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    1.9793   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    3.3735   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897    3.8868   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    3.1153    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    2.5333    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    2.6107   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    3.2855    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    2.7264    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    1.4150   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    0.9494   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -0.4117   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -0.9310   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831   -2.3177   -1.4914 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2809   -3.0855   -1.9503 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -2.5175   -3.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -2.7301   -4.6908 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0201   -2.1646   -5.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.1150   -5.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.4238   -6.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -2.3660   -5.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -1.8808   -5.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -2.2858   -4.9626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1377   -1.4266   -5.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.1069   -5.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    0.9644   -6.3412 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1419    0.4289   -6.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    1.2468   -7.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    2.4916   -5.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    3.2032   -6.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    4.5402   -5.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5298    5.3491   -5.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    4.3994   -3.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    5.6451   -3.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -1.7729   -3.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -2.5130   -2.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -3.7366   -2.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -1.8706   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -2.8488   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -2.0677    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -1.0739    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -1.7308    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -0.7507    2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    0.0765    3.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751    0.9886    3.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391    1.9200    4.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    1.1532    6.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675    0.2487    6.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -0.4808    7.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -1.4302    8.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -1.2194    8.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -0.6115    7.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -0.6580    8.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -0.0699    7.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -0.0935    7.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.2862    6.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    1.7460    5.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997   -2.2780   -2.4760 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0405   -1.8546   -1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143   -3.6138   -3.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029   -4.5603   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797   -5.8739   -2.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670   -5.8053   -3.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9266   -4.7524   -3.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6430   -6.9282   -4.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200    1.0296   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    2.7253   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6582    1.3565   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    0.5836   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    2.2826   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    1.9631   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    1.2236   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171    4.0472   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    3.4580   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    4.1494   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    4.9024    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    2.9743    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    1.9696    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    1.5405   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    3.0453   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    4.2967    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    3.3271    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.7730   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    1.5554    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -1.0228   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961   -0.3509   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009   -2.9027   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -1.4578   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -3.1093   -3.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -3.8001   -4.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -2.8369   -5.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -1.2933   -5.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -2.2153   -6.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -0.7672   -5.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872   -3.3306   -5.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -1.5045   -5.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -1.8225   -6.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    1.5324   -7.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    3.3821   -7.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    2.6396   -5.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    5.0564   -5.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    6.2306   -5.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    3.9886   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387    3.7813   -3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    6.0896   -3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -1.1254   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -1.3638   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -3.5241   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -3.4965    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -1.5200    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.7610    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903   -0.6313    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -0.2149    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -2.4791    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -2.2636    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -0.0280    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419   -1.3277    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -0.6289    4.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    0.6747    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149    0.3954    3.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0684    1.6026    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    2.5812    4.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150    2.5229    5.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    1.8560    6.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    0.5829    5.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886    0.7666    6.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3569   -0.9589    7.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3348    0.3105    8.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554   -2.2733    7.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712   -2.0834    9.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.2598    8.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -0.6230    9.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    0.5119    7.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -1.0068    6.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -0.1378    9.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -1.7563    8.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -0.7435    6.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -0.7209    8.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.9696    8.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.5249    7.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    2.0474    7.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    1.1941    6.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    2.4173    6.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    0.8380    5.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    2.3074    5.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8208   -1.4791   -3.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -2.3517   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772   -3.4822   -3.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -4.0227   -3.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296   -4.1127   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743   -4.7632   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5262   -6.6096   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -6.3510   -3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079   -6.8749   -5.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
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 34 35  1  0
 24 36  1  0
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M  END
Download

PDB for HMDB0270876 (PG(LTE4/a-21:0))

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  O   UNK     0      27.784   7.892   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      27.910   9.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.644  10.304   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      25.252   9.646   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      26.771  11.838   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      25.505  12.715   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      25.632  14.250   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      24.097  14.377   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      27.167  14.124   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      25.758  15.785   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      24.492  16.662   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.619  18.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.353  19.074   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.318  18.299   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      20.052  19.176   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.699  20.460   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.302  18.635   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      19.176  17.100   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      18.037  19.512   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      18.163  21.047   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      19.556  21.705   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.682  23.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.416  24.117   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.543  25.651   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.277  26.528   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.404  28.063   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.138  28.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.745  28.282   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.479  29.159   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.087  28.502   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.960  26.967   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.568  26.309   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.441  24.774   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.049  24.117   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.922  22.582   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.821  20.828   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.214  21.486   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      20.695  19.293   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.961  18.416   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.834  16.881   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.100  16.004   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      24.613  15.718   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.973  14.469   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      26.012  18.854   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      27.277  17.977   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      27.151  16.443   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      28.670  18.635   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.936  17.758   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.328  18.416   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.594  17.539   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.987  18.197   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.252  17.320   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      36.645  17.977   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.911  17.100   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      39.303  17.758   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      40.569  16.881   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      41.961  17.539   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      43.227  16.662   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      44.620  17.320   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      45.886  16.443   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      47.278  17.100   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      48.544  16.223   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      49.936  16.881   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      50.063  18.416   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      51.202  16.004   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      52.595  16.662   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   21   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   12   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   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                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END
Download

3D PDB for HMDB0270876 (PG(LTE4/a-21:0))

COMPND    HMDB0270876
HETATM    1  C1  UNL     1      -5.906   1.673  -1.039  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.716   1.622  -1.954  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.412   1.979  -1.286  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.537   3.374  -0.747  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.290   3.887  -0.066  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.839   3.115   1.089  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.651   2.533   1.099  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.294   2.611  -0.041  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.523   3.286   0.395  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.701   2.726   0.310  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.968   1.415  -0.203  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.233   0.949  -0.269  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.427  -0.412  -0.807  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.628  -0.931  -0.937  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.783  -2.318  -1.491  1.00  0.00           C  
HETATM   16  S1  UNL     1       4.281  -3.086  -1.950  1.00  0.00           S  
HETATM   17  C16 UNL     1       3.310  -2.518  -3.279  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.774  -2.730  -4.691  1.00  0.00           C  
HETATM   19  N1  UNL     1       5.020  -2.165  -5.056  1.00  0.00           N  
HETATM   20  C18 UNL     1       2.659  -2.115  -5.530  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.855  -1.424  -6.529  1.00  0.00           O  
HETATM   22  O2  UNL     1       1.380  -2.366  -5.110  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.229  -1.881  -5.742  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.047  -2.286  -4.963  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.138  -1.427  -5.645  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.679  -0.107  -5.644  1.00  0.00           O  
HETATM   27  P1  UNL     1      -2.742   0.964  -6.341  1.00  0.00           P  
HETATM   28  O4  UNL     1      -4.142   0.429  -6.280  1.00  0.00           O  
HETATM   29  O5  UNL     1      -2.304   1.247  -7.972  1.00  0.00           O  
HETATM   30  O6  UNL     1      -2.661   2.492  -5.574  1.00  0.00           O  
HETATM   31  C22 UNL     1      -1.552   3.203  -6.058  1.00  0.00           C  
HETATM   32  C23 UNL     1      -1.430   4.540  -5.396  1.00  0.00           C  
HETATM   33  O7  UNL     1      -2.530   5.349  -5.569  1.00  0.00           O  
HETATM   34  C24 UNL     1      -1.058   4.399  -3.917  1.00  0.00           C  
HETATM   35  O8  UNL     1      -0.759   5.645  -3.377  1.00  0.00           O  
HETATM   36  O9  UNL     1      -0.913  -1.773  -3.655  1.00  0.00           O  
HETATM   37  C25 UNL     1      -1.029  -2.513  -2.491  1.00  0.00           C  
HETATM   38  O10 UNL     1      -1.275  -3.737  -2.534  1.00  0.00           O  
HETATM   39  C26 UNL     1      -0.856  -1.871  -1.161  1.00  0.00           C  
HETATM   40  C27 UNL     1      -0.847  -2.849  -0.018  1.00  0.00           C  
HETATM   41  C28 UNL     1      -0.635  -2.068   1.240  1.00  0.00           C  
HETATM   42  C29 UNL     1      -1.688  -1.074   1.576  1.00  0.00           C  
HETATM   43  C30 UNL     1      -3.027  -1.731   1.828  1.00  0.00           C  
HETATM   44  C31 UNL     1      -4.114  -0.751   2.177  1.00  0.00           C  
HETATM   45  C32 UNL     1      -3.738   0.077   3.403  1.00  0.00           C  
HETATM   46  C33 UNL     1      -4.875   0.989   3.723  1.00  0.00           C  
HETATM   47  C34 UNL     1      -4.639   1.920   4.859  1.00  0.00           C  
HETATM   48  C35 UNL     1      -4.288   1.153   6.158  1.00  0.00           C  
HETATM   49  C36 UNL     1      -5.368   0.249   6.559  1.00  0.00           C  
HETATM   50  C37 UNL     1      -5.290  -0.481   7.809  1.00  0.00           C  
HETATM   51  C38 UNL     1      -4.282  -1.430   8.214  1.00  0.00           C  
HETATM   52  C39 UNL     1      -2.894  -1.219   8.578  1.00  0.00           C  
HETATM   53  C40 UNL     1      -1.890  -0.611   7.681  1.00  0.00           C  
HETATM   54  C41 UNL     1      -0.484  -0.658   8.337  1.00  0.00           C  
HETATM   55  C42 UNL     1       0.492  -0.070   7.364  1.00  0.00           C  
HETATM   56  C43 UNL     1       1.887  -0.094   7.961  1.00  0.00           C  
HETATM   57  C44 UNL     1       0.115   1.286   6.869  1.00  0.00           C  
HETATM   58  C45 UNL     1       1.218   1.746   5.906  1.00  0.00           C  
HETATM   59  C46 UNL     1       6.900  -2.278  -2.476  1.00  0.00           C  
HETATM   60  O11 UNL     1       8.041  -1.855  -1.708  1.00  0.00           O  
HETATM   61  C47 UNL     1       7.314  -3.614  -3.029  1.00  0.00           C  
HETATM   62  C48 UNL     1       7.803  -4.560  -1.991  1.00  0.00           C  
HETATM   63  C49 UNL     1       8.180  -5.874  -2.609  1.00  0.00           C  
HETATM   64  C50 UNL     1       9.267  -5.805  -3.607  1.00  0.00           C  
HETATM   65  O12 UNL     1       9.927  -4.752  -3.870  1.00  0.00           O  
HETATM   66  O13 UNL     1       9.643  -6.928  -4.340  1.00  0.00           O  
HETATM   67  H1  UNL     1      -6.720   1.030  -1.479  1.00  0.00           H  
HETATM   68  H2  UNL     1      -6.275   2.725  -1.032  1.00  0.00           H  
HETATM   69  H3  UNL     1      -5.658   1.356  -0.015  1.00  0.00           H  
HETATM   70  H4  UNL     1      -4.668   0.584  -2.385  1.00  0.00           H  
HETATM   71  H5  UNL     1      -4.921   2.283  -2.833  1.00  0.00           H  
HETATM   72  H6  UNL     1      -2.593   1.963  -2.016  1.00  0.00           H  
HETATM   73  H7  UNL     1      -3.224   1.224  -0.501  1.00  0.00           H  
HETATM   74  H8  UNL     1      -3.717   4.047  -1.616  1.00  0.00           H  
HETATM   75  H9  UNL     1      -4.452   3.458  -0.116  1.00  0.00           H  
HETATM   76  H10 UNL     1      -1.539   4.149  -0.799  1.00  0.00           H  
HETATM   77  H11 UNL     1      -2.627   4.902   0.356  1.00  0.00           H  
HETATM   78  H12 UNL     1      -2.443   2.974   1.993  1.00  0.00           H  
HETATM   79  H13 UNL     1      -0.325   1.970   1.959  1.00  0.00           H  
HETATM   80  H14 UNL     1       0.541   1.540  -0.303  1.00  0.00           H  
HETATM   81  H15 UNL     1      -0.088   3.045  -0.963  1.00  0.00           H  
HETATM   82  H16 UNL     1       1.409   4.297   0.803  1.00  0.00           H  
HETATM   83  H17 UNL     1       3.542   3.327   0.661  1.00  0.00           H  
HETATM   84  H18 UNL     1       2.195   0.773  -0.545  1.00  0.00           H  
HETATM   85  H19 UNL     1       5.031   1.555   0.060  1.00  0.00           H  
HETATM   86  H20 UNL     1       3.588  -1.023  -1.083  1.00  0.00           H  
HETATM   87  H21 UNL     1       6.496  -0.351  -0.647  1.00  0.00           H  
HETATM   88  H22 UNL     1       6.201  -2.903  -0.598  1.00  0.00           H  
HETATM   89  H23 UNL     1       2.899  -1.458  -3.173  1.00  0.00           H  
HETATM   90  H24 UNL     1       2.312  -3.109  -3.245  1.00  0.00           H  
HETATM   91  H25 UNL     1       3.779  -3.800  -4.984  1.00  0.00           H  
HETATM   92  H26 UNL     1       5.624  -2.837  -5.548  1.00  0.00           H  
HETATM   93  H27 UNL     1       4.877  -1.293  -5.641  1.00  0.00           H  
HETATM   94  H28 UNL     1       0.108  -2.215  -6.774  1.00  0.00           H  
HETATM   95  H29 UNL     1       0.250  -0.767  -5.657  1.00  0.00           H  
HETATM   96  H30 UNL     1      -1.287  -3.331  -5.059  1.00  0.00           H  
HETATM   97  H31 UNL     1      -3.087  -1.505  -5.124  1.00  0.00           H  
HETATM   98  H32 UNL     1      -2.230  -1.823  -6.671  1.00  0.00           H  
HETATM   99  H33 UNL     1      -1.352   1.532  -7.955  1.00  0.00           H  
HETATM  100  H34 UNL     1      -1.691   3.382  -7.146  1.00  0.00           H  
HETATM  101  H35 UNL     1      -0.612   2.640  -5.898  1.00  0.00           H  
HETATM  102  H36 UNL     1      -0.536   5.056  -5.849  1.00  0.00           H  
HETATM  103  H37 UNL     1      -2.253   6.231  -5.877  1.00  0.00           H  
HETATM  104  H38 UNL     1      -1.882   3.989  -3.315  1.00  0.00           H  
HETATM  105  H39 UNL     1      -0.139   3.781  -3.915  1.00  0.00           H  
HETATM  106  H40 UNL     1      -1.576   6.090  -3.097  1.00  0.00           H  
HETATM  107  H41 UNL     1      -1.671  -1.125  -0.985  1.00  0.00           H  
HETATM  108  H42 UNL     1       0.143  -1.364  -1.174  1.00  0.00           H  
HETATM  109  H43 UNL     1       0.029  -3.524  -0.159  1.00  0.00           H  
HETATM  110  H44 UNL     1      -1.731  -3.496   0.008  1.00  0.00           H  
HETATM  111  H45 UNL     1       0.342  -1.520   1.209  1.00  0.00           H  
HETATM  112  H46 UNL     1      -0.549  -2.761   2.121  1.00  0.00           H  
HETATM  113  H47 UNL     1      -1.390  -0.631   2.572  1.00  0.00           H  
HETATM  114  H48 UNL     1      -1.769  -0.215   0.897  1.00  0.00           H  
HETATM  115  H49 UNL     1      -2.979  -2.479   2.629  1.00  0.00           H  
HETATM  116  H50 UNL     1      -3.369  -2.264   0.902  1.00  0.00           H  
HETATM  117  H51 UNL     1      -4.317  -0.028   1.376  1.00  0.00           H  
HETATM  118  H52 UNL     1      -5.042  -1.328   2.360  1.00  0.00           H  
HETATM  119  H53 UNL     1      -3.482  -0.629   4.221  1.00  0.00           H  
HETATM  120  H54 UNL     1      -2.835   0.675   3.194  1.00  0.00           H  
HETATM  121  H55 UNL     1      -5.815   0.395   3.863  1.00  0.00           H  
HETATM  122  H56 UNL     1      -5.068   1.603   2.800  1.00  0.00           H  
HETATM  123  H57 UNL     1      -3.785   2.581   4.642  1.00  0.00           H  
HETATM  124  H58 UNL     1      -5.515   2.523   5.099  1.00  0.00           H  
HETATM  125  H59 UNL     1      -3.967   1.856   6.911  1.00  0.00           H  
HETATM  126  H60 UNL     1      -3.370   0.583   5.809  1.00  0.00           H  
HETATM  127  H61 UNL     1      -6.389   0.767   6.478  1.00  0.00           H  
HETATM  128  H62 UNL     1      -5.507  -0.558   5.727  1.00  0.00           H  
HETATM  129  H63 UNL     1      -6.357  -0.959   7.981  1.00  0.00           H  
HETATM  130  H64 UNL     1      -5.335   0.310   8.683  1.00  0.00           H  
HETATM  131  H65 UNL     1      -4.255  -2.273   7.388  1.00  0.00           H  
HETATM  132  H66 UNL     1      -4.771  -2.083   9.068  1.00  0.00           H  
HETATM  133  H67 UNL     1      -2.475  -2.260   8.855  1.00  0.00           H  
HETATM  134  H68 UNL     1      -2.827  -0.623   9.562  1.00  0.00           H  
HETATM  135  H69 UNL     1      -2.075   0.512   7.644  1.00  0.00           H  
HETATM  136  H70 UNL     1      -1.812  -1.007   6.687  1.00  0.00           H  
HETATM  137  H71 UNL     1      -0.539  -0.138   9.298  1.00  0.00           H  
HETATM  138  H72 UNL     1      -0.281  -1.756   8.439  1.00  0.00           H  
HETATM  139  H73 UNL     1       0.509  -0.743   6.460  1.00  0.00           H  
HETATM  140  H74 UNL     1       1.957  -0.721   8.871  1.00  0.00           H  
HETATM  141  H75 UNL     1       2.178   0.970   8.141  1.00  0.00           H  
HETATM  142  H76 UNL     1       2.588  -0.525   7.213  1.00  0.00           H  
HETATM  143  H77 UNL     1      -0.007   2.047   7.643  1.00  0.00           H  
HETATM  144  H78 UNL     1      -0.844   1.194   6.287  1.00  0.00           H  
HETATM  145  H79 UNL     1       1.906   2.417   6.441  1.00  0.00           H  
HETATM  146  H80 UNL     1       1.704   0.838   5.503  1.00  0.00           H  
HETATM  147  H81 UNL     1       0.697   2.307   5.096  1.00  0.00           H  
HETATM  148  H82 UNL     1       6.821  -1.479  -3.233  1.00  0.00           H  
HETATM  149  H83 UNL     1       7.955  -2.352  -0.860  1.00  0.00           H  
HETATM  150  H84 UNL     1       8.077  -3.482  -3.809  1.00  0.00           H  
HETATM  151  H85 UNL     1       6.418  -4.023  -3.582  1.00  0.00           H  
HETATM  152  H86 UNL     1       8.730  -4.113  -1.553  1.00  0.00           H  
HETATM  153  H87 UNL     1       7.074  -4.763  -1.192  1.00  0.00           H  
HETATM  154  H88 UNL     1       8.526  -6.610  -1.837  1.00  0.00           H  
HETATM  155  H89 UNL     1       7.298  -6.351  -3.118  1.00  0.00           H  
HETATM  156  H90 UNL     1       9.708  -6.875  -5.359  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7    7   78
CONECT    7    8   79
CONECT    8    9   80   81
CONECT    9   10   10   82
CONECT   10   11   83
CONECT   11   12   12   84
CONECT   12   13   85
CONECT   13   14   14   86
CONECT   14   15   87
CONECT   15   16   59   88
CONECT   16   17
CONECT   17   18   89   90
CONECT   18   19   20   91
CONECT   19   92   93
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   94   95
CONECT   24   25   36   96
CONECT   25   26   97   98
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   99
CONECT   30   31
CONECT   31   32  100  101
CONECT   32   33   34  102
CONECT   33  103
CONECT   34   35  104  105
CONECT   35  106
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51   52  131  132
CONECT   52   53  133  134
CONECT   53   54  135  136
CONECT   54   55  137  138
CONECT   55   56   57  139
CONECT   56  140  141  142
CONECT   57   58  143  144
CONECT   58  145  146  147
CONECT   59   60   61  148
CONECT   60  149
CONECT   61   62  150  151
CONECT   62   63  152  153
CONECT   63   64  154  155
CONECT   64   65   65   66
CONECT   66  156
END
Download

SMILES for HMDB0270876 (PG(LTE4/a-21:0))

CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0270876 (PG(LTE4/a-21:0))

InChI=1S/C50H90NO13PS/c1-4-6-7-8-9-10-11-17-20-23-26-29-34-47(46(54)33-31-35-48(55)56)66-41-45(51)50(58)61-39-44(40-63-65(59,60)62-38-43(53)37-52)64-49(57)36-30-27-24-21-18-15-13-12-14-16-19-22-25-28-32-42(3)5-2/h9-10,17,20,23,26,29,34,42-47,52-54H,4-8,11-16,18-19,21-22,24-25,27-28,30-33,35-41,51H2,1-3H3,(H,55,56)(H,59,60)/b10-9-,20-17-,26-23+,34-29+/t42?,43-,44+,45-,46-,47+/m0/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-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(18-methylicosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(18-methylicosanoyl)oxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(18-methylicosanoyl)oxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC50H90NO13PS
Average Molecular Weight976.3
Monoisotopic Molecular Weight975.587050134
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(18-methylicosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[(2S)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}-2-[(18-methylicosanoyl)oxy]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)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C50H90NO13PS/c1-4-6-7-8-9-10-11-17-20-23-26-29-34-47(46(54)33-31-35-48(55)56)66-41-45(51)50(58)61-39-44(40-63-65(59,60)62-38-43(53)37-52)64-49(57)36-30-27-24-21-18-15-13-12-14-16-19-22-25-28-32-42(3)5-2/h9-10,17,20,23,26,29,34,42-47,52-54H,4-8,11-16,18-19,21-22,24-25,27-28,30-33,35-41,51H2,1-3H3,(H,55,56)(H,59,60)/b10-9-,20-17-,26-23+,34-29+/t42?,43-,44+,45-,46-,47+/m0/s1
InChI KeyZEILIQZUHBYAPR-KXWLNYPKSA-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
logP4.21ALOGPS
logP10.05ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)7.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area232.37 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity268.8 m³·mol⁻¹ChemAxon
Polarizability115 ųChemAxon
Number of Rings0ChemAxon
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]+321.45132859911
AllCCS[M+H-H2O]+321.72832859911
AllCCS[M+Na]+321.07532859911
AllCCS[M+NH4]+321.16332859911
AllCCS[M-H]-298.61332859911
AllCCS[M+Na-2H]-305.46632859911
AllCCS[M+HCOO]-312.92332859911
DeepCCS[M+H]+315.4930932474
DeepCCS[M-H]-313.76630932474
DeepCCS[M-2H]-347.79930932474
DeepCCS[M+Na]+321.81930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(LTE4/a-21:0) 10V, Negative-QTOFsplash10-00di-0000000009-1b3156ada47d61c2a6012021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(LTE4/a-21:0) 20V, Negative-QTOFsplash10-00g9-0107932007-408acd61736ba75dcc4d2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(LTE4/a-21:0) 40V, Negative-QTOFsplash10-00g0-0207932007-5160427bb30338cdefd82021-09-28Wishart 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 ]