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Showing metabocard for CoA-20-COOH-LTE4 (HMDB0012913)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:09:45 UTC
Update Date2022-03-07 02:51:27 UTC
HMDB IDHMDB0012913
Secondary Accession Numbers
  • HMDB12913
Metabolite Identification
Common NameCoA-20-COOH-LTE4
DescriptionCoA-20-COOH-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939 , 12432945 , 6311078 ). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.
Structure
Data?1582753077
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012913 (CoA-20-COOH-LTE4)


  Mrv1652305171804462D          

 79 81  0  0  0  0            999 V2000
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  -25.4768    6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -28.3347    6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.0492    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -28.3347    7.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -24.7624    5.3851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0012913 (CoA-20-COOH-LTE4)

HMDB0012913
     RDKit          3D
CoA-20-COOH-LTE4
148150  0  0  0  0  0  0  0  0999 V2000
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   -6.8136   -1.7837    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4133   -0.8598    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8598   -2.6298   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7492   -1.8716   -1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9464   -2.7639   -2.0820 P   0  0  0  0  0  5  0  0  0  0  0  0
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  -14.9026    0.4006   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3629    0.0713    0.5395 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0059    1.4418   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2515    0.9095   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487    1.6240   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4719    1.0767   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6356   -0.3322   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7816   -0.7208    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0713   -2.0795    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1081   -2.6164    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3812   -1.9798    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3647   -1.5582    0.4170 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8174   -0.3797   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8506   -0.1909   -1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012913 (CoA-20-COOH-LTE4)


  Mrv1652305171804462D          

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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 78 64  1  0  0  0  0
 79 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012913

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCC=CCC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H69N8O22P3S2/c1-44(2,25-71-77(68,69)74-76(66,67)70-23-30-37(73-75(63,64)65)36(58)42(72-30)52-27-51-35-39(46)49-26-50-40(35)52)38(59)41(60)48-20-19-32(54)47-21-22-78-34(57)18-13-11-9-7-5-3-4-6-8-10-12-16-31(79-24-28(45)43(61)62)29(53)15-14-17-33(55)56/h4-8,10,12,16,26-31,36-38,42,53,58-59H,3,9,11,13-15,17-25,45H2,1-2H3,(H,47,54)(H,48,60)(H,55,56)(H,61,62)(H,66,67)(H,68,69)(H2,46,49,50)(H2,63,64,65)

> <INCHI_KEY>
KONKGRIDBYMNKG-UHFFFAOYSA-N

> <FORMULA>
C44H69N8O22P3S2

> <MOLECULAR_WEIGHT>
1219.11

> <EXACT_MASS>
1218.318069236

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
119.1450145353934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2-amino-2-carboxyethyl)sulfanyl]-20-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
-3.737788114286778

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.7887396656075607

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8087487076012807

> <JCHEM_PKA_STRONGEST_BASIC>
9.130299723305829

> <JCHEM_POLAR_SURFACE_AREA>
484.48

> <JCHEM_REFRACTIVITY>
288.8494000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-amino-2-carboxyethyl)sulfanyl]-20-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012913 (CoA-20-COOH-LTE4)

HMDB0012913
     RDKit          3D
CoA-20-COOH-LTE4
148150  0  0  0  0  0  0  0  0999 V2000
   -5.8400   -2.6682    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8136   -1.7837    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4133   -0.8598    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8598   -2.6298   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7492   -1.8716   -1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9464   -2.7639   -2.0820 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.8741   -4.2398   -1.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6947   -2.6793   -3.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5145   -2.2328   -1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7449   -1.9552   -0.1119 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.5533   -1.1223    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7442   -3.4581    0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1397   -1.1477    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6629   -0.3186   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9026    0.4006   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8636   -0.5620    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0544    0.2006    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2198   -0.5869    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0956   -0.9950   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0783   -1.7367   -0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8229   -1.7999    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4789   -2.4106    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6601   -3.1609    2.1654 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9504   -2.2806    3.5510 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8255   -1.5876    3.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1968   -0.9934    2.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6574   -1.0748    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9440    0.8281   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7539    1.9814   -1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4667    1.2061   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3975    2.5741   -1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7056    3.3805   -2.4259 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.2383    3.0464   -2.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8417    5.0334   -2.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5305    3.0741   -3.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727   -1.0545   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736   -0.2712   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -0.1304   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -0.6985    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562    1.2361   -0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    2.3976    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    2.7284   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    1.9533    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    0.7682    0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    2.6608    0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247    1.9673    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    0.8883   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.0713    0.5395 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447    1.0147    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.4154    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    2.4018    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    2.5729   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    1.9451   -1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331    2.5636   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008    2.0005   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0059    1.4418   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2515    0.9095   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487    1.6240   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4719    1.0767   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6356   -0.3322   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7816   -0.7208    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0713   -2.0795    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1081   -2.6164    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3812   -1.9798    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3647   -1.5582    0.4170 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8174   -0.3797   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8506   -0.1909   -1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1102    0.2726   -1.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0742   -1.5624   -2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1159   -2.1954   -2.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3284   -2.1517   -2.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1413   -1.0314    2.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5801   -1.7760    4.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1406   -0.1255    3.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3774   -0.5641    4.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4070   -1.2537    3.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9825   -0.4172    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6043    0.7601    1.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9383   -1.0055    1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3908   -3.6164    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -2.1869    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -2.9254    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0423   -0.1192    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5475   -0.3828    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001   -1.4767    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3841   -3.4635   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4630   -3.0842    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5182   -2.5088   -4.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8737   -4.2002    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9766   -0.9623   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9166    0.3726   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7245    0.9627    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9035    1.0282    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0744   -0.8008   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4955   -2.7447    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6919   -4.1382    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4206   -1.4973    4.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1914    0.1067   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7815    2.1905   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0497    0.9263   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0548    5.4817   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9978    3.1823   -4.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -1.7826   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5183    0.1122   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    1.4389   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    3.3024   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721    2.4867    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    3.8450    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    2.7495   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    3.6661    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    1.4135    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    2.6518    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    0.2151   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    1.4225   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    3.0084    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    2.8705    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    2.2125   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707    3.6860   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    2.1392   -2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    0.8372   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    3.6539   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    2.4445   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    2.0619   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726    1.3608    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529    1.0289   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3322   -0.1894   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    2.7338   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3040    1.7456   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8570   -1.0202   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4623    0.0707    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421   -2.8039    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0411   -3.7176    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9430   -2.9179    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4822    0.6020   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9387   -0.8268   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3822    0.4836   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0978    1.2990   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8130    0.1361   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9866   -2.0108   -3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2232   -0.4106    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5210   -1.1932    4.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4192    0.7110    2.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5678    0.5076    4.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2051   -1.0930    5.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8978    0.3928    4.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3245   -1.5034    3.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0441   -2.1840    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8178   -1.0826    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
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 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 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  2  0
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 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
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 58 59  2  3
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 61 62  1  0
 62 63  2  3
 63 64  1  0
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  1 80  1  0
  1 81  1  0
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  8 88  1  0
 12 89  1  0
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 30100  1  0
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 40105  1  0
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 45110  1  0
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 51115  1  0
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 68137  1  0
 68138  1  0
 71139  1  0
 72140  1  0
 73141  1  0
 74142  1  0
 74143  1  0
 75144  1  0
 75145  1  0
 76146  1  0
 76147  1  0
 79148  1  0
M  END
Download

PDB for HMDB0012913 (CoA-20-COOH-LTE4)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  O   UNK     0     -47.557  13.902   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -47.557  12.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -48.890  11.592   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -50.224  12.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -51.558  11.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -52.891  12.362   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -54.225  11.592   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -52.891  13.902   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -46.223  11.592   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0     -46.223  10.052   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0     -44.889   9.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -44.889   7.742   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -46.223   6.972   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -43.556   6.972   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -42.222   7.742   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -43.556   5.432   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -44.889  12.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -43.556  11.592   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -42.222  12.362   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -40.888  11.592   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -39.555  12.362   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -38.221  11.592   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -36.887  12.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -35.554  11.592   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -35.554  10.052   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -34.220   9.282   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -32.886  10.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -31.553   9.282   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -30.219  10.052   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -28.885   9.282   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -28.885   7.742   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0     -27.552  10.052   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0     -26.218   9.282   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -24.884  10.052   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0     -23.551   9.282   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -22.217  10.052   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -22.217  11.592   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -20.883   9.282   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -19.549  10.052   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0     -18.216   9.282   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0     -16.882  10.052   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -16.882  11.592   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -15.548   9.282   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -15.548   7.742   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -14.215  10.052   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.445   8.719   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.985  11.386   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.881  10.822   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.547  10.052   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0     -10.214  10.822   0.000  0.00  0.00           P+0
HETATM   51  O   UNK     0      -9.444   9.489   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.880  11.592   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0      -7.546  10.822   0.000  0.00  0.00           P+0
HETATM   54  O   UNK     0      -8.316   9.489   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.213  10.052   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.879  10.822   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.545  10.052   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.138  10.679   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.108   9.534   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.878   8.201   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.252   6.794   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -3.384   8.521   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.529   7.490   0.000  0.00  0.00           O+0
HETATM   64  P   UNK     0      -5.993   7.966   0.000  0.00  0.00           P+0
HETATM   65  O   UNK     0      -5.518   9.431   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0       0.424   9.695   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0       1.454   8.551   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0       2.861   9.177   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0       2.700  10.709   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.194  11.029   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0       0.718  12.493   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0       1.748  13.638   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0       3.254  13.318   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0       3.730  11.853   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0       5.237  11.533   0.000  0.00  0.00           N+0
HETATM   76  O   UNK     0     -10.984  12.156   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -6.776  12.156   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -6.469   6.502   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -7.458   8.442   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52   76                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55   77                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   66                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   57                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   78   79                                             
CONECT   65   64                                                            
CONECT   66   59   67   70                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71   66                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   69                                                  
CONECT   75   74                                                            
CONECT   76   50                                                            
CONECT   77   53                                                            
CONECT   78   64                                                            
CONECT   79   64                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END
Download

3D PDB for HMDB0012913 (CoA-20-COOH-LTE4)

COMPND    HMDB0012913
HETATM    1  C1  UNL     1      -5.840  -2.668   0.855  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.814  -1.784   0.044  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.413  -0.860   1.094  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.860  -2.630  -0.619  1.00  0.00           C  
HETATM    5  O1  UNL     1      -8.749  -1.872  -1.344  1.00  0.00           O  
HETATM    6  P1  UNL     1      -9.946  -2.764  -2.082  1.00  0.00           P  
HETATM    7  O2  UNL     1      -9.874  -4.240  -1.710  1.00  0.00           O  
HETATM    8  O3  UNL     1      -9.695  -2.679  -3.766  1.00  0.00           O  
HETATM    9  O4  UNL     1     -11.514  -2.233  -1.739  1.00  0.00           O  
HETATM   10  P2  UNL     1     -11.745  -1.955  -0.112  1.00  0.00           P  
HETATM   11  O5  UNL     1     -10.553  -1.122   0.358  1.00  0.00           O  
HETATM   12  O6  UNL     1     -11.744  -3.458   0.707  1.00  0.00           O  
HETATM   13  O7  UNL     1     -13.140  -1.148   0.287  1.00  0.00           O  
HETATM   14  C5  UNL     1     -13.663  -0.319  -0.673  1.00  0.00           C  
HETATM   15  C6  UNL     1     -14.903   0.401  -0.202  1.00  0.00           C  
HETATM   16  O8  UNL     1     -15.864  -0.562   0.121  1.00  0.00           O  
HETATM   17  C7  UNL     1     -17.054   0.201   0.084  1.00  0.00           C  
HETATM   18  N1  UNL     1     -18.220  -0.587   0.290  1.00  0.00           N  
HETATM   19  C8  UNL     1     -19.096  -0.995  -0.638  1.00  0.00           C  
HETATM   20  N2  UNL     1     -20.078  -1.737  -0.056  1.00  0.00           N  
HETATM   21  C9  UNL     1     -19.823  -1.800   1.266  1.00  0.00           C  
HETATM   22  C10 UNL     1     -20.479  -2.411   2.317  1.00  0.00           C  
HETATM   23  N3  UNL     1     -21.660  -3.161   2.165  1.00  0.00           N  
HETATM   24  N4  UNL     1     -19.950  -2.281   3.551  1.00  0.00           N  
HETATM   25  C11 UNL     1     -18.825  -1.588   3.776  1.00  0.00           C  
HETATM   26  N5  UNL     1     -18.197  -0.993   2.717  1.00  0.00           N  
HETATM   27  C12 UNL     1     -18.657  -1.075   1.459  1.00  0.00           C  
HETATM   28  C13 UNL     1     -16.944   0.828  -1.289  1.00  0.00           C  
HETATM   29  O9  UNL     1     -17.754   1.981  -1.388  1.00  0.00           O  
HETATM   30  C14 UNL     1     -15.467   1.206  -1.319  1.00  0.00           C  
HETATM   31  O10 UNL     1     -15.398   2.574  -1.118  1.00  0.00           O  
HETATM   32  P3  UNL     1     -14.706   3.380  -2.426  1.00  0.00           P  
HETATM   33  O11 UNL     1     -13.238   3.046  -2.521  1.00  0.00           O  
HETATM   34  O12 UNL     1     -14.842   5.033  -2.120  1.00  0.00           O  
HETATM   35  O13 UNL     1     -15.530   3.074  -3.864  1.00  0.00           O  
HETATM   36  C15 UNL     1      -5.973  -1.054  -0.964  1.00  0.00           C  
HETATM   37  O14 UNL     1      -6.774  -0.271  -1.765  1.00  0.00           O  
HETATM   38  C16 UNL     1      -5.042  -0.130  -0.171  1.00  0.00           C  
HETATM   39  O15 UNL     1      -4.275  -0.698   0.585  1.00  0.00           O  
HETATM   40  N6  UNL     1      -5.156   1.236  -0.372  1.00  0.00           N  
HETATM   41  C17 UNL     1      -4.557   2.398   0.109  1.00  0.00           C  
HETATM   42  C18 UNL     1      -3.167   2.728  -0.147  1.00  0.00           C  
HETATM   43  C19 UNL     1      -2.027   1.953   0.333  1.00  0.00           C  
HETATM   44  O16 UNL     1      -1.957   0.768   0.679  1.00  0.00           O  
HETATM   45  N7  UNL     1      -0.744   2.661   0.443  1.00  0.00           N  
HETATM   46  C20 UNL     1       0.425   1.967   0.898  1.00  0.00           C  
HETATM   47  C21 UNL     1       0.890   0.888  -0.049  1.00  0.00           C  
HETATM   48  S1  UNL     1       2.363   0.071   0.539  1.00  0.00           S  
HETATM   49  C22 UNL     1       3.845   1.015   0.515  1.00  0.00           C  
HETATM   50  O17 UNL     1       4.871   0.415   0.902  1.00  0.00           O  
HETATM   51  C23 UNL     1       4.048   2.402   0.101  1.00  0.00           C  
HETATM   52  C24 UNL     1       4.353   2.573  -1.351  1.00  0.00           C  
HETATM   53  C25 UNL     1       5.609   1.945  -1.838  1.00  0.00           C  
HETATM   54  C26 UNL     1       6.833   2.564  -1.187  1.00  0.00           C  
HETATM   55  C27 UNL     1       8.101   2.000  -1.665  1.00  0.00           C  
HETATM   56  C28 UNL     1       9.006   1.442  -0.910  1.00  0.00           C  
HETATM   57  C29 UNL     1      10.251   0.910  -1.545  1.00  0.00           C  
HETATM   58  C30 UNL     1      11.449   1.624  -1.052  1.00  0.00           C  
HETATM   59  C31 UNL     1      12.472   1.077  -0.450  1.00  0.00           C  
HETATM   60  C32 UNL     1      12.636  -0.332  -0.144  1.00  0.00           C  
HETATM   61  C33 UNL     1      13.782  -0.721   0.458  1.00  0.00           C  
HETATM   62  C34 UNL     1      14.071  -2.079   0.817  1.00  0.00           C  
HETATM   63  C35 UNL     1      15.108  -2.616   1.364  1.00  0.00           C  
HETATM   64  C36 UNL     1      16.381  -1.980   1.810  1.00  0.00           C  
HETATM   65  S2  UNL     1      17.365  -1.558   0.417  1.00  0.00           S  
HETATM   66  C37 UNL     1      16.817  -0.380  -0.759  1.00  0.00           C  
HETATM   67  C38 UNL     1      17.851  -0.191  -1.896  1.00  0.00           C  
HETATM   68  N8  UNL     1      19.110   0.273  -1.409  1.00  0.00           N  
HETATM   69  C39 UNL     1      18.074  -1.562  -2.474  1.00  0.00           C  
HETATM   70  O18 UNL     1      17.116  -2.195  -2.982  1.00  0.00           O  
HETATM   71  O19 UNL     1      19.328  -2.152  -2.458  1.00  0.00           O  
HETATM   72  C40 UNL     1      16.141  -1.031   2.891  1.00  0.00           C  
HETATM   73  O20 UNL     1      15.580  -1.776   4.002  1.00  0.00           O  
HETATM   74  C41 UNL     1      17.141  -0.125   3.442  1.00  0.00           C  
HETATM   75  C42 UNL     1      18.377  -0.564   4.077  1.00  0.00           C  
HETATM   76  C43 UNL     1      19.407  -1.254   3.269  1.00  0.00           C  
HETATM   77  C44 UNL     1      19.983  -0.417   2.173  1.00  0.00           C  
HETATM   78  O21 UNL     1      19.604   0.760   1.998  1.00  0.00           O  
HETATM   79  O22 UNL     1      20.938  -1.006   1.379  1.00  0.00           O  
HETATM   80  H1  UNL     1      -6.391  -3.616   1.134  1.00  0.00           H  
HETATM   81  H2  UNL     1      -5.575  -2.187   1.793  1.00  0.00           H  
HETATM   82  H3  UNL     1      -4.950  -2.925   0.280  1.00  0.00           H  
HETATM   83  H4  UNL     1      -8.042  -0.119   0.590  1.00  0.00           H  
HETATM   84  H5  UNL     1      -6.547  -0.383   1.623  1.00  0.00           H  
HETATM   85  H6  UNL     1      -8.000  -1.477   1.833  1.00  0.00           H  
HETATM   86  H7  UNL     1      -7.384  -3.463  -1.190  1.00  0.00           H  
HETATM   87  H8  UNL     1      -8.463  -3.084   0.222  1.00  0.00           H  
HETATM   88  H9  UNL     1     -10.518  -2.509  -4.254  1.00  0.00           H  
HETATM   89  H10 UNL     1     -11.874  -4.200   0.069  1.00  0.00           H  
HETATM   90  H11 UNL     1     -13.977  -0.962  -1.545  1.00  0.00           H  
HETATM   91  H12 UNL     1     -12.917   0.373  -1.113  1.00  0.00           H  
HETATM   92  H13 UNL     1     -14.725   0.963   0.742  1.00  0.00           H  
HETATM   93  H14 UNL     1     -16.904   1.028   0.816  1.00  0.00           H  
HETATM   94  H15 UNL     1     -19.074  -0.801  -1.692  1.00  0.00           H  
HETATM   95  H16 UNL     1     -22.495  -2.745   1.726  1.00  0.00           H  
HETATM   96  H17 UNL     1     -21.692  -4.138   2.499  1.00  0.00           H  
HETATM   97  H18 UNL     1     -18.421  -1.497   4.764  1.00  0.00           H  
HETATM   98  H19 UNL     1     -17.191   0.107  -2.105  1.00  0.00           H  
HETATM   99  H20 UNL     1     -17.782   2.190  -2.367  1.00  0.00           H  
HETATM  100  H21 UNL     1     -15.050   0.926  -2.323  1.00  0.00           H  
HETATM  101  H22 UNL     1     -14.055   5.482  -2.504  1.00  0.00           H  
HETATM  102  H23 UNL     1     -14.998   3.182  -4.665  1.00  0.00           H  
HETATM  103  H24 UNL     1      -5.338  -1.783  -1.489  1.00  0.00           H  
HETATM  104  H25 UNL     1      -7.518   0.112  -1.289  1.00  0.00           H  
HETATM  105  H26 UNL     1      -5.962   1.439  -1.154  1.00  0.00           H  
HETATM  106  H27 UNL     1      -5.234   3.302  -0.206  1.00  0.00           H  
HETATM  107  H28 UNL     1      -4.772   2.487   1.265  1.00  0.00           H  
HETATM  108  H29 UNL     1      -2.958   3.845   0.049  1.00  0.00           H  
HETATM  109  H30 UNL     1      -3.013   2.749  -1.314  1.00  0.00           H  
HETATM  110  H31 UNL     1      -0.677   3.666   0.188  1.00  0.00           H  
HETATM  111  H32 UNL     1       0.126   1.413   1.869  1.00  0.00           H  
HETATM  112  H33 UNL     1       1.193   2.652   1.250  1.00  0.00           H  
HETATM  113  H34 UNL     1       0.072   0.215  -0.304  1.00  0.00           H  
HETATM  114  H35 UNL     1       1.137   1.422  -1.037  1.00  0.00           H  
HETATM  115  H36 UNL     1       3.161   3.008   0.324  1.00  0.00           H  
HETATM  116  H37 UNL     1       4.897   2.871   0.712  1.00  0.00           H  
HETATM  117  H38 UNL     1       3.470   2.212  -1.941  1.00  0.00           H  
HETATM  118  H39 UNL     1       4.471   3.686  -1.512  1.00  0.00           H  
HETATM  119  H40 UNL     1       5.685   2.139  -2.934  1.00  0.00           H  
HETATM  120  H41 UNL     1       5.605   0.837  -1.683  1.00  0.00           H  
HETATM  121  H42 UNL     1       6.831   3.654  -1.418  1.00  0.00           H  
HETATM  122  H43 UNL     1       6.719   2.444  -0.073  1.00  0.00           H  
HETATM  123  H44 UNL     1       8.289   2.062  -2.751  1.00  0.00           H  
HETATM  124  H45 UNL     1       8.873   1.361   0.149  1.00  0.00           H  
HETATM  125  H46 UNL     1      10.153   1.029  -2.665  1.00  0.00           H  
HETATM  126  H47 UNL     1      10.332  -0.189  -1.396  1.00  0.00           H  
HETATM  127  H48 UNL     1      11.494   2.734  -1.202  1.00  0.00           H  
HETATM  128  H49 UNL     1      13.304   1.746  -0.142  1.00  0.00           H  
HETATM  129  H50 UNL     1      11.857  -1.020  -0.400  1.00  0.00           H  
HETATM  130  H51 UNL     1      14.462   0.071   0.648  1.00  0.00           H  
HETATM  131  H52 UNL     1      13.242  -2.804   0.578  1.00  0.00           H  
HETATM  132  H53 UNL     1      15.041  -3.718   1.525  1.00  0.00           H  
HETATM  133  H54 UNL     1      16.943  -2.918   2.268  1.00  0.00           H  
HETATM  134  H55 UNL     1      16.482   0.602  -0.399  1.00  0.00           H  
HETATM  135  H56 UNL     1      15.939  -0.827  -1.325  1.00  0.00           H  
HETATM  136  H57 UNL     1      17.382   0.484  -2.625  1.00  0.00           H  
HETATM  137  H58 UNL     1      19.098   1.299  -1.152  1.00  0.00           H  
HETATM  138  H59 UNL     1      19.813   0.136  -2.166  1.00  0.00           H  
HETATM  139  H60 UNL     1      19.987  -2.011  -3.229  1.00  0.00           H  
HETATM  140  H61 UNL     1      15.223  -0.411   2.604  1.00  0.00           H  
HETATM  141  H62 UNL     1      15.521  -1.193   4.777  1.00  0.00           H  
HETATM  142  H63 UNL     1      17.419   0.711   2.714  1.00  0.00           H  
HETATM  143  H64 UNL     1      16.568   0.508   4.232  1.00  0.00           H  
HETATM  144  H65 UNL     1      18.205  -1.093   5.071  1.00  0.00           H  
HETATM  145  H66 UNL     1      18.898   0.393   4.457  1.00  0.00           H  
HETATM  146  H67 UNL     1      20.324  -1.503   3.904  1.00  0.00           H  
HETATM  147  H68 UNL     1      19.044  -2.184   2.804  1.00  0.00           H  
HETATM  148  H69 UNL     1      20.818  -1.083   0.361  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3    4   36
CONECT    3   83   84   85
CONECT    4    5   86   87
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   88
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   89
CONECT   13   14
CONECT   14   15   90   91
CONECT   15   16   30   92
CONECT   16   17
CONECT   17   18   28   93
CONECT   18   19   27
CONECT   19   20   20   94
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   95   96
CONECT   24   25   25
CONECT   25   26   97
CONECT   26   27   27
CONECT   28   29   30   98
CONECT   29   99
CONECT   30   31  100
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  101
CONECT   35  102
CONECT   36   37   38  103
CONECT   37  104
CONECT   38   39   39   40
CONECT   40   41  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44   44   45
CONECT   45   46  110
CONECT   46   47  111  112
CONECT   47   48  113  114
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  115  116
CONECT   52   53  117  118
CONECT   53   54  119  120
CONECT   54   55  121  122
CONECT   55   56   56  123
CONECT   56   57  124
CONECT   57   58  125  126
CONECT   58   59   59  127
CONECT   59   60  128
CONECT   60   61   61  129
CONECT   61   62  130
CONECT   62   63   63  131
CONECT   63   64  132
CONECT   64   65   72  133
CONECT   65   66
CONECT   66   67  134  135
CONECT   67   68   69  136
CONECT   68  137  138
CONECT   69   70   70   71
CONECT   71  139
CONECT   72   73   74  140
CONECT   73  141
CONECT   74   75  142  143
CONECT   75   76  144  145
CONECT   76   77  146  147
CONECT   77   78   78   79
CONECT   79  148
END
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SMILES for HMDB0012913 (CoA-20-COOH-LTE4)

CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCC=CCC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O
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INCHI for HMDB0012913 (CoA-20-COOH-LTE4)

InChI=1S/C44H69N8O22P3S2/c1-44(2,25-71-77(68,69)74-76(66,67)70-23-30-37(73-75(63,64)65)36(58)42(72-30)52-27-51-35-39(46)49-26-50-40(35)52)38(59)41(60)48-20-19-32(54)47-21-22-78-34(57)18-13-11-9-7-5-3-4-6-8-10-12-16-31(79-24-28(45)43(61)62)29(53)15-14-17-33(55)56/h4-8,10,12,16,26-31,36-38,42,53,58-59H,3,9,11,13-15,17-25,45H2,1-2H3,(H,47,54)(H,48,60)(H,55,56)(H,61,62)(H,66,67)(H,68,69)(H2,46,49,50)(H2,63,64,65)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Linoleoyl-coenzyme AHMDB
6-[(2-Amino-2-carboxyethyl)sulfanyl]-20-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoateHMDB
6-[(2-Amino-2-carboxyethyl)sulphanyl]-20-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoateHMDB
6-[(2-Amino-2-carboxyethyl)sulphanyl]-20-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acidHMDB
Chemical FormulaC44H69N8O22P3S2
Average Molecular Weight1219.11
Monoisotopic Molecular Weight1218.318069236
IUPAC Name6-[(2-amino-2-carboxyethyl)sulfanyl]-20-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid
Traditional Name6-[(2-amino-2-carboxyethyl)sulfanyl]-20-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCC=CCC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O
InChI Identifier
InChI=1S/C44H69N8O22P3S2/c1-44(2,25-71-77(68,69)74-76(66,67)70-23-30-37(73-75(63,64)65)36(58)42(72-30)52-27-51-35-39(46)49-26-50-40(35)52)38(59)41(60)48-20-19-32(54)47-21-22-78-34(57)18-13-11-9-7-5-3-4-6-8-10-12-16-31(79-24-28(45)43(61)62)29(53)15-14-17-33(55)56/h4-8,10,12,16,26-31,36-38,42,53,58-59H,3,9,11,13-15,17-25,45H2,1-2H3,(H,47,54)(H,48,60)(H,55,56)(H,61,62)(H,66,67)(H,68,69)(H2,46,49,50)(H2,63,64,65)
InChI KeyKONKGRIDBYMNKG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Leukotriene
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Hydroxyeicosatetraenoic acid
  • Eicosanoid
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Long-chain fatty acid
  • Cysteine or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Alpha-amino acid
  • Pentose monosaccharide
  • 6-aminopurine
  • Alpha-amino acid or derivatives
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Hydroxy fatty acid
  • Monoalkyl phosphate
  • Thia fatty acid
  • Aminopyrimidine
  • Pyrimidine
  • Monosaccharide
  • Unsaturated fatty acid
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Imidolactam
  • Phosphoric acid ester
  • N-substituted imidazole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Oxolane
  • Carbothioic s-ester
  • Amino acid
  • Amino acid or derivatives
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Oxacycle
  • Organic nitrogen compound
  • Amine
  • Organic oxygen compound
  • Primary amine
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility0.52 g/LALOGPS
logP1.27ALOGPS
logP-3.7ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)0.81ChemAxon
pKa (Strongest Basic)9.13ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area484.48 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity288.85 m³·mol⁻¹ChemAxon
Polarizability119.15 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+323.07530932474
DeepCCS[M-H]-321.17930932474
DeepCCS[M-2H]-355.00430932474
DeepCCS[M+Na]+329.01930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 10V, Positive-QTOFsplash10-000i-1920021100-7b6ac4e363541ae6b16e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 20V, Positive-QTOFsplash10-000i-0900122200-5210e5378df16fc5bc662019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 40V, Positive-QTOFsplash10-000i-1900010100-7925ad9edfffde02f5102019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 10V, Negative-QTOFsplash10-00ls-2910121200-8529298359028d2f1e622019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 20V, Negative-QTOFsplash10-001i-3900110000-7a571c9af4182fa8fd992019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 40V, Negative-QTOFsplash10-057r-6900100000-ad5de282d732ee269a182019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 10V, Positive-QTOFsplash10-001i-9300000002-42ccb9566c3641420f432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 20V, Positive-QTOFsplash10-0019-6910000002-870d02d11ecbaac056552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 40V, Positive-QTOFsplash10-03di-1510602901-293b16eb19a58b72983b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 10V, Negative-QTOFsplash10-02t9-1960000000-f8ea3c8774e0c2760a242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 20V, Negative-QTOFsplash10-03di-4900000000-7b093aa7c5d0fa171f942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-20-COOH-LTE4 40V, Negative-QTOFsplash10-0400-9601300000-02b6c1b09116b335b8ed2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB029204
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76043816
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. Mizutani N: [Studies on the experimental allergic rhinitis induced by Japanese cedar pollen--role of cysteinyl leukotrienes in nasal allergic symptoms]. Yakugaku Zasshi. 2003 Jan;123(1):1-8. [PubMed:12607939 ]
  2. Evans JF: Cysteinyl leukotriene receptors. Prostaglandins Other Lipid Mediat. 2002 Aug;68-69:587-97. [PubMed:12432945 ]
  3. Hammarstrom S: Leukotrienes. Annu Rev Biochem. 1983;52:355-77. [PubMed:6311078 ]
  4. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  5. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  6. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  7. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.