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Showing metabocard for PC(LTE4/DiMe(13,5)) (HMDB0289148)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-14 14:44:12 UTC
Update Date2022-11-30 20:06:36 UTC
HMDB IDHMDB0289148
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(LTE4/DiMe(13,5))
DescriptionPC(LTE4/DiMe(13,5)) is an oxidized phosphatidylcholine (PC or GPCho). Oxidized phosphatidylcholines are glycerophospholipids in which a phosphorylcholine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylcholines 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, glycerophosphocholines 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. PC(LTE4/DiMe(13,5)), in particular, consists of one chain of one Leukotriene E4 at the C-1 position and one chain of 14,17-epoxy-15-methyldocosa-14,16-dienoyl 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 PCs can be synthesized via three different routes. In one route, the oxidized PC is synthetized de novo following the same mechanisms as for PCs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidated acyl chains with an oxidated acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PC backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0289148 (PC(LTE4/DiMe(13,5)))


  Mrv1652309142116442D          

 71 71  0  0  1  0            999 V2000
    7.1799  -24.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -23.7474    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0530  -24.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780  -23.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0365  -22.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365  -21.2724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115  -21.2724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8615  -21.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365  -20.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3221  -19.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6076  -17.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
Download

3D MOL for HMDB0289148 (PC(LTE4/DiMe(13,5)))

HMDB0289148
     RDKit          3D
PC(LTE4/DiMe(13,5))
166166  0  0  0  0  0  0  0  0999 V2000
   -4.1904   -0.7691  -10.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945   -0.1623   -8.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    0.8413   -8.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    0.2264   -8.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    1.3153   -8.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    0.7692   -8.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.7329   -7.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    1.3183   -5.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677    2.4282   -5.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    2.5173   -4.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8770    0.0626    1.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8734    0.0375    3.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3163   -0.2463    5.8506 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9916   -0.4605    6.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6429    0.1526    1.9884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4832    1.5114    2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  29  -1  33   1
M  END
Download

3D SDF for HMDB0289148 (PC(LTE4/DiMe(13,5)))


  Mrv1652309142116442D          

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M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0289148

> <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)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H95N2O12PS/c1-8-10-12-13-14-15-16-17-21-24-27-31-37-52(49(58)34-33-38-53(59)60)71-44-48(56)55(62)65-42-47(43-67-70(63,64)66-41-40-57(5,6)7)68-54(61)39-32-28-25-22-19-18-20-23-26-30-36-51-46(4)45(3)50(69-51)35-29-11-9-2/h14-15,17,21,24,27,31,37,47-49,52,58H,8-13,16,18-20,22-23,25-26,28-30,32-36,38-44,56H2,1-7H3,(H-,59,60,63,64)/b15-14-,21-17-,27-24+,37-31+/t47-,48+,49+,52-/m1/s1

> <INCHI_KEY>
LQWMPTKHMRTGEA-QGGIUZPKSA-N

> <FORMULA>
C55H95N2O12PS

> <MOLECULAR_WEIGHT>
1039.4

> <EXACT_MASS>
1038.634334679

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
123.46115325731503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
7.433236218082716

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.153181978260496

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8528816767003966

> <JCHEM_PKA_STRONGEST_BASIC>
7.029350943413154

> <JCHEM_POLAR_SURFACE_AREA>
207.88

> <JCHEM_REFRACTIVITY>
303.3982

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0289148 (PC(LTE4/DiMe(13,5)))

HMDB0289148
     RDKit          3D
PC(LTE4/DiMe(13,5))
166166  0  0  0  0  0  0  0  0999 V2000
   -4.1904   -0.7691  -10.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9529    0.2264   -8.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    1.3153   -8.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    0.7692   -8.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.7329   -7.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6677    2.4282   -5.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    2.5173   -4.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    1.4981   -3.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4590   -4.6382   -3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -5.8756   -3.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -4.5242   -2.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -5.6525   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    0.1526    1.9884 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4832    1.5114    2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -0.4303    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -1.8921    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -2.7065    2.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -4.1547    2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -4.5611    0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8309    3.7400   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    3.2725   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    3.1419   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.0221   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    1.1261   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.3624   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960    1.2235   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -0.9584   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -0.9211   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -0.8260   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -0.8603   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -3.0979   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.9748   -3.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -2.0513   -4.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741   -3.7731   -4.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -3.9217   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -2.2059   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143   -3.2606   -4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288   -1.5555   -4.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443   -2.0070   -3.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533   -3.3392   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062   -0.7394   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2166   -1.8110   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440   -0.6344   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -5.6534   -3.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -6.0581   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -6.7492   -3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -5.7097   -2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -5.4677   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175   -6.6048   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -0.3967    2.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.8528    2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    0.1446    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -0.3187    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -2.0626    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -2.3066    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -2.5187    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -2.4112    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -5.9394    3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 24 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 54 60  2  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 15 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 62 52  2  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  2 75  1  0
  2 76  1  0
  3 77  1  0
  3 78  1  0
  4 79  1  0
  4 80  1  0
  5 81  1  0
  5 82  1  0
  6 83  1  0
  7 84  1  0
  8 85  1  0
  8 86  1  0
  9 87  1  0
 10 88  1  0
 11 89  1  0
 12 90  1  0
 13 91  1  0
 14 92  1  0
 15 93  1  6
 17 94  1  0
 17 95  1  0
 18 96  1  6
 19 97  1  0
 19 98  1  0
 23 99  1  0
 23100  1  0
 24101  1  1
 25102  1  0
 25103  1  0
 31104  1  0
 31105  1  0
 32106  1  0
 32107  1  0
 34108  1  0
 34109  1  0
 34110  1  0
 35111  1  0
 35112  1  0
 35113  1  0
 36114  1  0
 36115  1  0
 36116  1  0
 40117  1  0
 40118  1  0
 41119  1  0
 41120  1  0
 42121  1  0
 42122  1  0
 43123  1  0
 43124  1  0
 44125  1  0
 44126  1  0
 45127  1  0
 45128  1  0
 46129  1  0
 46130  1  0
 47131  1  0
 47132  1  0
 48133  1  0
 48134  1  0
 49135  1  0
 49136  1  0
 50137  1  0
 50138  1  0
 51139  1  0
 51140  1  0
 55141  1  0
 55142  1  0
 56143  1  0
 56144  1  0
 57145  1  0
 57146  1  0
 58147  1  0
 58148  1  0
 59149  1  0
 59150  1  0
 59151  1  0
 61152  1  0
 61153  1  0
 61154  1  0
 63155  1  0
 63156  1  0
 63157  1  0
 64158  1  1
 65159  1  0
 66160  1  0
 66161  1  0
 67162  1  0
 67163  1  0
 68164  1  0
 68165  1  0
 71166  1  0
M  CHG  2  29  -1  33   1
M  END
Download

PDB for HMDB0289148 (PC(LTE4/DiMe(13,5)))

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-SEP-21         0                                  
HETATM    1  C   UNK     0      13.403 -45.098   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      12.069 -44.328   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      11.299 -45.662   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.839 -42.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.735 -43.558   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.735 -42.018   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.402 -41.248   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       9.402 -39.708   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       7.862 -39.708   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      10.942 -39.708   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.402 -38.168   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.735 -37.398   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.735 -35.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.402 -35.088   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.068 -35.858   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.734 -35.088   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.734 -33.548   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.400 -35.858   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.400 -37.398   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.067 -35.088   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       2.733 -35.858   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       1.399 -35.088   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.399 -33.548   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.066 -32.778   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.066 -31.238   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.268 -30.468   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.268 -28.928   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.602 -28.158   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.935 -28.928   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.269 -28.158   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.603 -28.928   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.603 -30.468   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.936 -31.238   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.936 -32.778   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.270 -33.548   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.270 -35.088   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.066 -35.858   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.066 -37.398   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.268 -35.088   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.602 -35.858   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.935 -35.088   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.269 -35.858   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.269 -37.398   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.603 -35.088   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.069 -35.088   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.403 -35.858   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.403 -37.398   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.736 -35.088   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.070 -35.858   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.404 -35.088   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.737 -35.858   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.071 -35.088   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.405 -35.858   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.738 -35.088   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.072 -35.858   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.406 -35.088   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.739 -35.858   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.073 -35.088   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.407 -35.858   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.740 -35.088   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      30.901 -33.557   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      29.757 -32.526   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.408 -33.237   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.034 -31.830   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      33.178 -34.570   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      32.147 -35.715   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      34.709 -34.731   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      35.336 -36.138   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      36.867 -36.299   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      37.494 -37.706   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      39.025 -37.867   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
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   36                                                       
CONECT   36   35                                                            
CONECT   37   22   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   13   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   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   66                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65   60                                                       
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  142    0
END
Download

3D PDB for HMDB0289148 (PC(LTE4/DiMe(13,5)))

COMPND    HMDB0289148
HETATM    1  C1  UNL     1      -4.190  -0.769 -10.279  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.394  -0.162  -8.922  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.344   0.841  -8.566  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.953   0.226  -8.541  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.925   1.315  -8.179  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.420   0.769  -8.127  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.247   0.733  -7.109  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.767   1.318  -5.821  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.668   2.428  -5.477  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.357   2.517  -4.376  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.304   1.498  -3.354  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.005   1.653  -2.247  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.028   0.679  -1.135  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.730   0.924  -0.069  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.877   0.063   1.155  1.00  0.00           C  
HETATM   16  S1  UNL     1       5.323   0.550   1.999  1.00  0.00           S  
HETATM   17  C16 UNL     1       5.873   0.037   3.524  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.385   0.496   4.830  1.00  0.00           C  
HETATM   19  N1  UNL     1       6.316  -0.246   5.851  1.00  0.00           N  
HETATM   20  C18 UNL     1       4.125   0.344   5.427  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.992  -0.461   6.440  1.00  0.00           O  
HETATM   22  O2  UNL     1       2.880   0.955   5.125  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.801   0.635   5.967  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.464   1.140   5.765  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.358   0.774   7.075  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.570  -0.586   7.002  1.00  0.00           O  
HETATM   27  P1  UNL     1      -1.434  -1.130   8.348  1.00  0.00           P  
HETATM   28  O4  UNL     1      -1.680   0.071   9.268  1.00  0.00           O  
HETATM   29  O5  UNL     1      -0.531  -2.227   9.261  1.00  0.00           O1-
HETATM   30  O6  UNL     1      -2.883  -1.794   7.838  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.724  -0.846   7.266  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.004  -1.538   6.846  1.00  0.00           C  
HETATM   33  N2  UNL     1      -5.948  -0.633   6.243  1.00  0.00           N1+
HETATM   34  C24 UNL     1      -6.563   0.257   7.192  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.353   0.097   5.125  1.00  0.00           C  
HETATM   36  C26 UNL     1      -7.006  -1.465   5.674  1.00  0.00           C  
HETATM   37  O7  UNL     1      -0.364   0.772   4.737  1.00  0.00           O  
HETATM   38  C27 UNL     1      -1.177   1.650   4.007  1.00  0.00           C  
HETATM   39  O8  UNL     1      -1.099   2.853   4.290  1.00  0.00           O  
HETATM   40  C28 UNL     1      -2.102   1.119   2.959  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.112   2.028   2.445  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.947   3.142   1.539  1.00  0.00           C  
HETATM   43  C31 UNL     1      -1.922   4.179   1.671  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.516   3.838   1.252  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.296   3.802  -0.218  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.024   2.952  -1.139  1.00  0.00           C  
HETATM   47  C35 UNL     1      -0.934   1.465  -1.031  1.00  0.00           C  
HETATM   48  C36 UNL     1      -1.894   0.908  -2.108  1.00  0.00           C  
HETATM   49  C37 UNL     1      -1.869  -0.608  -2.109  1.00  0.00           C  
HETATM   50  C38 UNL     1      -0.525  -1.155  -2.446  1.00  0.00           C  
HETATM   51  C39 UNL     1      -0.551  -2.665  -2.423  1.00  0.00           C  
HETATM   52  C40 UNL     1       0.792  -3.206  -2.806  1.00  0.00           C  
HETATM   53  O9  UNL     1       1.809  -2.583  -3.305  1.00  0.00           O  
HETATM   54  C41 UNL     1       2.824  -3.375  -3.521  1.00  0.00           C  
HETATM   55  C42 UNL     1       4.132  -2.992  -4.083  1.00  0.00           C  
HETATM   56  C43 UNL     1       5.235  -2.911  -3.047  1.00  0.00           C  
HETATM   57  C44 UNL     1       6.506  -2.493  -3.782  1.00  0.00           C  
HETATM   58  C45 UNL     1       7.680  -2.375  -2.829  1.00  0.00           C  
HETATM   59  C46 UNL     1       7.404  -1.347  -1.751  1.00  0.00           C  
HETATM   60  C47 UNL     1       2.459  -4.638  -3.133  1.00  0.00           C  
HETATM   61  C48 UNL     1       3.302  -5.876  -3.194  1.00  0.00           C  
HETATM   62  C49 UNL     1       1.146  -4.524  -2.672  1.00  0.00           C  
HETATM   63  C50 UNL     1       0.310  -5.653  -2.138  1.00  0.00           C  
HETATM   64  C51 UNL     1       2.643   0.153   1.988  1.00  0.00           C  
HETATM   65  O10 UNL     1       2.483   1.511   2.309  1.00  0.00           O  
HETATM   66  C52 UNL     1       1.396  -0.430   1.425  1.00  0.00           C  
HETATM   67  C53 UNL     1       1.514  -1.892   1.140  1.00  0.00           C  
HETATM   68  C54 UNL     1       1.793  -2.707   2.404  1.00  0.00           C  
HETATM   69  C55 UNL     1       1.891  -4.155   2.088  1.00  0.00           C  
HETATM   70  O11 UNL     1       1.871  -4.561   0.930  1.00  0.00           O  
HETATM   71  O12 UNL     1       2.002  -5.029   3.165  1.00  0.00           O  
HETATM   72  H1  UNL     1      -3.597  -0.098 -10.952  1.00  0.00           H  
HETATM   73  H2  UNL     1      -3.686  -1.756 -10.233  1.00  0.00           H  
HETATM   74  H3  UNL     1      -5.155  -0.940 -10.817  1.00  0.00           H  
HETATM   75  H4  UNL     1      -4.453  -1.005  -8.197  1.00  0.00           H  
HETATM   76  H5  UNL     1      -5.404   0.323  -8.907  1.00  0.00           H  
HETATM   77  H6  UNL     1      -3.587   1.319  -7.599  1.00  0.00           H  
HETATM   78  H7  UNL     1      -3.360   1.632  -9.341  1.00  0.00           H  
HETATM   79  H8  UNL     1      -1.741  -0.133  -9.566  1.00  0.00           H  
HETATM   80  H9  UNL     1      -1.909  -0.627  -7.849  1.00  0.00           H  
HETATM   81  H10 UNL     1      -1.293   1.944  -7.395  1.00  0.00           H  
HETATM   82  H11 UNL     1      -0.939   1.990  -9.109  1.00  0.00           H  
HETATM   83  H12 UNL     1       0.796   0.326  -9.069  1.00  0.00           H  
HETATM   84  H13 UNL     1       2.230   0.293  -7.212  1.00  0.00           H  
HETATM   85  H14 UNL     1       0.787   0.497  -5.052  1.00  0.00           H  
HETATM   86  H15 UNL     1      -0.245   1.747  -5.865  1.00  0.00           H  
HETATM   87  H16 UNL     1       1.792   3.265  -6.185  1.00  0.00           H  
HETATM   88  H17 UNL     1       3.018   3.391  -4.186  1.00  0.00           H  
HETATM   89  H18 UNL     1       1.725   0.618  -3.437  1.00  0.00           H  
HETATM   90  H19 UNL     1       3.631   2.552  -2.104  1.00  0.00           H  
HETATM   91  H20 UNL     1       2.499  -0.260  -1.166  1.00  0.00           H  
HETATM   92  H21 UNL     1       4.281   1.887  -0.065  1.00  0.00           H  
HETATM   93  H22 UNL     1       3.919  -1.024   0.809  1.00  0.00           H  
HETATM   94  H23 UNL     1       7.032   0.256   3.583  1.00  0.00           H  
HETATM   95  H24 UNL     1       5.997  -1.143   3.585  1.00  0.00           H  
HETATM   96  H25 UNL     1       5.816   1.559   4.989  1.00  0.00           H  
HETATM   97  H26 UNL     1       5.932  -1.234   5.734  1.00  0.00           H  
HETATM   98  H27 UNL     1       7.245  -0.204   5.402  1.00  0.00           H  
HETATM   99  H28 UNL     1       2.192   0.886   7.021  1.00  0.00           H  
HETATM  100  H29 UNL     1       1.744  -0.520   6.043  1.00  0.00           H  
HETATM  101  H30 UNL     1       0.453   2.276   5.807  1.00  0.00           H  
HETATM  102  H31 UNL     1       0.241   1.026   7.946  1.00  0.00           H  
HETATM  103  H32 UNL     1      -1.261   1.386   6.997  1.00  0.00           H  
HETATM  104  H33 UNL     1      -3.959  -0.099   8.046  1.00  0.00           H  
HETATM  105  H34 UNL     1      -3.182  -0.428   6.399  1.00  0.00           H  
HETATM  106  H35 UNL     1      -4.784  -2.339   6.102  1.00  0.00           H  
HETATM  107  H36 UNL     1      -5.495  -1.983   7.729  1.00  0.00           H  
HETATM  108  H37 UNL     1      -6.726   1.247   6.686  1.00  0.00           H  
HETATM  109  H38 UNL     1      -5.951   0.404   8.090  1.00  0.00           H  
HETATM  110  H39 UNL     1      -7.589  -0.106   7.492  1.00  0.00           H  
HETATM  111  H40 UNL     1      -4.704  -0.637   4.583  1.00  0.00           H  
HETATM  112  H41 UNL     1      -6.195   0.389   4.461  1.00  0.00           H  
HETATM  113  H42 UNL     1      -4.768   0.968   5.456  1.00  0.00           H  
HETATM  114  H43 UNL     1      -6.501  -2.268   5.097  1.00  0.00           H  
HETATM  115  H44 UNL     1      -7.580  -1.873   6.520  1.00  0.00           H  
HETATM  116  H45 UNL     1      -7.642  -0.853   5.031  1.00  0.00           H  
HETATM  117  H46 UNL     1      -1.507   0.680   2.130  1.00  0.00           H  
HETATM  118  H47 UNL     1      -2.573   0.185   3.437  1.00  0.00           H  
HETATM  119  H48 UNL     1      -3.745   2.412   3.361  1.00  0.00           H  
HETATM  120  H49 UNL     1      -3.931   1.321   1.967  1.00  0.00           H  
HETATM  121  H50 UNL     1      -3.968   3.730   1.557  1.00  0.00           H  
HETATM  122  H51 UNL     1      -2.987   2.794   0.457  1.00  0.00           H  
HETATM  123  H52 UNL     1      -1.959   4.693   2.676  1.00  0.00           H  
HETATM  124  H53 UNL     1      -2.211   5.076   0.981  1.00  0.00           H  
HETATM  125  H54 UNL     1       0.114   4.702   1.633  1.00  0.00           H  
HETATM  126  H55 UNL     1      -0.092   2.961   1.776  1.00  0.00           H  
HETATM  127  H56 UNL     1      -0.490   4.890  -0.560  1.00  0.00           H  
HETATM  128  H57 UNL     1       0.831   3.740  -0.440  1.00  0.00           H  
HETATM  129  H58 UNL     1      -2.048   3.273  -1.457  1.00  0.00           H  
HETATM  130  H59 UNL     1      -0.475   3.142  -2.178  1.00  0.00           H  
HETATM  131  H60 UNL     1      -1.298   1.022  -0.102  1.00  0.00           H  
HETATM  132  H61 UNL     1       0.102   1.126  -1.277  1.00  0.00           H  
HETATM  133  H62 UNL     1      -1.619   1.362  -3.057  1.00  0.00           H  
HETATM  134  H63 UNL     1      -2.896   1.224  -1.791  1.00  0.00           H  
HETATM  135  H64 UNL     1      -2.294  -0.958  -1.166  1.00  0.00           H  
HETATM  136  H65 UNL     1      -2.571  -0.921  -2.914  1.00  0.00           H  
HETATM  137  H66 UNL     1       0.290  -0.826  -1.807  1.00  0.00           H  
HETATM  138  H67 UNL     1      -0.292  -0.860  -3.486  1.00  0.00           H  
HETATM  139  H68 UNL     1      -0.822  -3.098  -1.463  1.00  0.00           H  
HETATM  140  H69 UNL     1      -1.246  -2.975  -3.226  1.00  0.00           H  
HETATM  141  H70 UNL     1       4.096  -2.051  -4.676  1.00  0.00           H  
HETATM  142  H71 UNL     1       4.474  -3.773  -4.817  1.00  0.00           H  
HETATM  143  H72 UNL     1       5.468  -3.922  -2.625  1.00  0.00           H  
HETATM  144  H73 UNL     1       4.997  -2.206  -2.251  1.00  0.00           H  
HETATM  145  H74 UNL     1       6.714  -3.261  -4.556  1.00  0.00           H  
HETATM  146  H75 UNL     1       6.329  -1.556  -4.332  1.00  0.00           H  
HETATM  147  H76 UNL     1       8.544  -2.007  -3.428  1.00  0.00           H  
HETATM  148  H77 UNL     1       7.953  -3.339  -2.390  1.00  0.00           H  
HETATM  149  H78 UNL     1       6.506  -0.739  -1.988  1.00  0.00           H  
HETATM  150  H79 UNL     1       7.217  -1.811  -0.759  1.00  0.00           H  
HETATM  151  H80 UNL     1       8.244  -0.634  -1.646  1.00  0.00           H  
HETATM  152  H81 UNL     1       4.169  -5.653  -3.827  1.00  0.00           H  
HETATM  153  H82 UNL     1       3.659  -6.058  -2.155  1.00  0.00           H  
HETATM  154  H83 UNL     1       2.718  -6.749  -3.490  1.00  0.00           H  
HETATM  155  H84 UNL     1      -0.652  -5.710  -2.722  1.00  0.00           H  
HETATM  156  H85 UNL     1       0.156  -5.468  -1.071  1.00  0.00           H  
HETATM  157  H86 UNL     1       0.818  -6.605  -2.312  1.00  0.00           H  
HETATM  158  H87 UNL     1       2.845  -0.397   2.945  1.00  0.00           H  
HETATM  159  H88 UNL     1       3.410   1.853   2.497  1.00  0.00           H  
HETATM  160  H89 UNL     1       1.045   0.145   0.581  1.00  0.00           H  
HETATM  161  H90 UNL     1       0.585  -0.319   2.225  1.00  0.00           H  
HETATM  162  H91 UNL     1       2.276  -2.063   0.369  1.00  0.00           H  
HETATM  163  H92 UNL     1       0.554  -2.307   0.744  1.00  0.00           H  
HETATM  164  H93 UNL     1       1.023  -2.519   3.156  1.00  0.00           H  
HETATM  165  H94 UNL     1       2.823  -2.411   2.735  1.00  0.00           H  
HETATM  166  H95 UNL     1       2.432  -5.939   3.120  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6   81   82
CONECT    6    7    7   83
CONECT    7    8   84
CONECT    8    9   85   86
CONECT    9   10   10   87
CONECT   10   11   88
CONECT   11   12   12   89
CONECT   12   13   90
CONECT   13   14   14   91
CONECT   14   15   92
CONECT   15   16   64   93
CONECT   16   17
CONECT   17   18   94   95
CONECT   18   19   20   96
CONECT   19   97   98
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   99  100
CONECT   24   25   37  101
CONECT   25   26  102  103
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   30   31
CONECT   31   32  104  105
CONECT   32   33  106  107
CONECT   33   34   35   36
CONECT   34  108  109  110
CONECT   35  111  112  113
CONECT   36  114  115  116
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  117  118
CONECT   41   42  119  120
CONECT   42   43  121  122
CONECT   43   44  123  124
CONECT   44   45  125  126
CONECT   45   46  127  128
CONECT   46   47  129  130
CONECT   47   48  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50   51  137  138
CONECT   51   52  139  140
CONECT   52   53   62   62
CONECT   53   54
CONECT   54   55   60   60
CONECT   55   56  141  142
CONECT   56   57  143  144
CONECT   57   58  145  146
CONECT   58   59  147  148
CONECT   59  149  150  151
CONECT   60   61   62
CONECT   61  152  153  154
CONECT   62   63
CONECT   63  155  156  157
CONECT   64   65   66  158
CONECT   65  159
CONECT   66   67  160  161
CONECT   67   68  162  163
CONECT   68   69  164  165
CONECT   69   70   70   71
CONECT   71  166
END
Download

SMILES for HMDB0289148 (PC(LTE4/DiMe(13,5)))

CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0289148 (PC(LTE4/DiMe(13,5)))

InChI=1S/C55H95N2O12PS/c1-8-10-12-13-14-15-16-17-21-24-27-31-37-52(49(58)34-33-38-53(59)60)71-44-48(56)55(62)65-42-47(43-67-70(63,64)66-41-40-57(5,6)7)68-54(61)39-32-28-25-22-19-18-20-23-26-30-36-51-46(4)45(3)50(69-51)35-29-11-9-2/h14-15,17,21,24,27,31,37,47-49,52,58H,8-13,16,18-20,22-23,25-26,28-30,32-36,38-44,56H2,1-7H3,(H-,59,60,63,64)/b15-14-,21-17-,27-24+,37-31+/t47-,48+,49+,52-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2-{[(2R)-3-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulphanyl}propanoyl]oxy}-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propyl phosphonato]oxy}ethyl)trimethylazaniumGenerator
Chemical FormulaC55H95N2O12PS
Average Molecular Weight1039.4
Monoisotopic Molecular Weight1038.634334679
IUPAC Name(2-{[(2R)-3-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium
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)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C55H95N2O12PS/c1-8-10-12-13-14-15-16-17-21-24-27-31-37-52(49(58)34-33-38-53(59)60)71-44-48(56)55(62)65-42-47(43-67-70(63,64)66-41-40-57(5,6)7)68-54(61)39-32-28-25-22-19-18-20-23-26-30-36-51-46(4)45(3)50(69-51)35-29-11-9-2/h14-15,17,21,24,27,31,37,47-49,52,58H,8-13,16,18-20,22-23,25-26,28-30,32-36,38-44,56H2,1-7H3,(H-,59,60,63,64)/b15-14-,21-17-,27-24+,37-31+/t47-,48+,49+,52-/m1/s1
InChI KeyLQWMPTKHMRTGEA-QGGIUZPKSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.06ALOGPS
logP7.43ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)1.85ChemAxon
pKa (Strongest Basic)7.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area207.88 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity303.4 m³·mol⁻¹ChemAxon
Polarizability123.46 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]+348.40932859911
AllCCS[M+H-H2O]+348.86632859911
AllCCS[M+Na]+347.81732859911
AllCCS[M+NH4]+347.95332859911
AllCCS[M-H]-290.76132859911
AllCCS[M+Na-2H]-295.64632859911
AllCCS[M+HCOO]-300.92632859911
DeepCCS[M+H]+328.13330932474
DeepCCS[M-H]-326.40930932474
DeepCCS[M-2H]-360.44230932474
DeepCCS[M+Na]+334.46230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 10V, Negative-QTOFsplash10-00di-9000000000-ebf37e9b30df85f6d1632021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 20V, Negative-QTOFsplash10-00di-9001100000-2e79b3d5aa59cc5ef13e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 40V, Negative-QTOFsplash10-00ii-9009900000-b5a5de0cb77e6da893112021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 10V, Positive-QTOFsplash10-000i-9000000000-d08ca4798944bda98adc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 20V, Positive-QTOFsplash10-0019-9600000000-afa37c9ed1bc5cf90ca62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 40V, Positive-QTOFsplash10-001i-3900004011-a104c1e1c03f8a7211832021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 10V, Positive-QTOFsplash10-0002-9000000000-9d7461fef8bf8c77f0dc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 20V, Positive-QTOFsplash10-0002-9000000001-af9d0cece3e401cb78562021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 40V, Positive-QTOFsplash10-08g1-1100019071-124c4ff209a40d4e7b5f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 10V, Positive-QTOFsplash10-03di-9000000000-00bcd56d69fd19ea34e62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 20V, Positive-QTOFsplash10-03di-9000000000-d89610e69de79b00edce2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(LTE4/DiMe(13,5)) 40V, Positive-QTOFsplash10-004k-3900016190-239119eff836d04dcfef2021-10-21Wishart 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 ]

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Acyl-protein thioesterase 1
General function:
Involved in hydrolase activity
Specific function:
Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:
LYPLA1
Uniprot ID:
O75608
Molecular weight:
24669.355
Enzyme Details
2. Group XV phospholipase A2
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:
PLA2G15
Uniprot ID:
Q8NCC3
Molecular weight:
Not Available
Enzyme Details
3. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
4. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
5. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
6. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
7. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
8. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
9. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
10. Acyl-protein thioesterase 2
General function:
Involved in hydrolase activity
Specific function:
May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:
LYPLA2
Uniprot ID:
O95372
Molecular weight:
24736.71

Transporters

Enzyme Details
1. Multidrug resistance protein 3
General function:
Involved in ATP binding
Specific function:
Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:
ABCB4
Uniprot ID:
P21439
Molecular weight:
141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters