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Showing metabocard for CoA-omega-COOH-dinor-LTE4 (HMDB0012914)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:09:46 UTC
Update Date2022-03-07 02:51:27 UTC
HMDB IDHMDB0012914
Secondary Accession Numbers
  • HMDB12914
Metabolite Identification
Common NameCoA-omega-COOH-dinor-LTE4
DescriptionCoA-omega-COOH-dinor-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 HMDB0012914 (CoA-omega-COOH-dinor-LTE4)


  Mrv1652305171800482D          

 77 79  0  0  0  0            999 V2000
  -21.8563    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0544    2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -24.2342    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -25.6213    2.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.6305    3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0012914 (CoA-omega-COOH-dinor-LTE4)

HMDB0012914
     RDKit          3D
CoA-omega-COOH-dinor-LTE4
142144  0  0  0  0  0  0  0  0999 V2000
   -5.3062    4.2310    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    2.6917    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692    2.2384    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391    2.3833    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7672    2.9458    0.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1831    2.6646   -0.1612 P   0  0  0  0  0  5  0  0  0  0  0  0
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  -16.2180    0.0746    0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1296    1.3635   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.6029    0.1892   -2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3592   -0.0804   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2238   -1.1828    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   -0.7266    0.6800 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1624    0.1936    2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5677    1.5549    2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0925    2.3747    1.1486 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1124    1.6280    2.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012914 (CoA-omega-COOH-dinor-LTE4)


  Mrv1652305171800482D          

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 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 57 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 60 55  1  0  0  0  0
 68 64  1  0  0  0  0
 72 67  1  0  0  0  0
 74 48  1  0  0  0  0
 75 51  1  0  0  0  0
 76 62  1  0  0  0  0
 77 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012914

> <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)CCC=CCC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6-10,14,24-29,34-36,40,51,56-57H,5,11-13,15-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)

> <INCHI_KEY>
QFIFJHIRXMCJMO-UHFFFAOYSA-N

> <FORMULA>
C42H65N8O22P3S2

> <MOLECULAR_WEIGHT>
1191.06

> <EXACT_MASS>
1190.286769107

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
115.05570307897241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2-amino-2-carboxyethyl)sulfanyl]-18-{[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-18-oxooctadeca-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
-4.626925444286778

> <ALOGPS_LOGS>
-3.50

> <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>
279.64740000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-amino-2-carboxyethyl)sulfanyl]-18-({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-18-oxooctadeca-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012914 (CoA-omega-COOH-dinor-LTE4)

HMDB0012914
     RDKit          3D
CoA-omega-COOH-dinor-LTE4
142144  0  0  0  0  0  0  0  0999 V2000
   -5.3062    4.2310    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    2.6917    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692    2.2384    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391    2.3833    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7672    2.9458    0.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1831    2.6646   -0.1612 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.1945    3.7383    0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8873    2.7555   -1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8295    1.1425    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1610    1.0609    1.8591 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.9476    0.5031    2.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5172    2.6258    2.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5448    0.1263    2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7010    0.8539    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9170    0.0431    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0993    0.6812    1.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0091   -0.2485    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2180    0.0746    0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1296    1.3635   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3606    1.4077   -1.6760 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6029    0.1892   -2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8963   -0.3131   -3.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9906    0.5316   -4.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0892   -1.6531   -3.4595 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9978   -2.4358   -2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7126   -1.9274   -1.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5117   -0.6396   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4794   -1.5643    1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9115   -2.6904    1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9686   -1.3014    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4711   -1.5483    0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3719   -2.7169    0.1542 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.0760   -3.3938    1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9192   -2.3144   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0759   -3.9292   -0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    2.1690    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    2.7508   -0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    0.7107    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    0.1946   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -0.2191    1.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162   -1.6330    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -2.1621    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -1.6888    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -0.7184    2.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -2.4109    1.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -1.9753    2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -2.8598    2.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -2.9870    0.4934 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -1.5144   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -0.4650    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -1.5582   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -0.2032   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300   -0.2955   -2.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235   -0.1023   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919    0.2346   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    1.5224   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080    1.6348   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8748    0.5531   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1745    0.7888   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0646   -0.2900   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3592   -0.0804   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2238   -1.1828    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   -0.7266    0.6800 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1624    0.1936    2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5677    1.5549    2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0925    2.3747    1.1486 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1124    1.6280    2.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4917    0.8484    3.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3874    2.6095    1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0822   -2.3431   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9143   -3.3749   -0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2090   -1.9467   -2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5167   -1.3131   -2.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4834   -0.9733   -3.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7702   -0.3520   -4.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9906   -0.0285   -5.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7300   -0.1267   -3.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269    4.6188    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    4.5391    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    4.6554    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332    2.9587    2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    1.2425    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    2.3084    2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550    2.9032   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719    1.2918   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9939    1.8399   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5960    2.6217    3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6096    1.1296    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6571    1.7542    2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9007   -0.0761    3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9562   -0.0724    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9031    2.2566    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7518    1.1962   -4.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2315    0.4436   -5.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1608   -3.5024   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6161   -1.6926    2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7791   -2.9865    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4647   -2.0174    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6118   -1.3983   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7199   -4.4283   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    2.5854    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010    3.6288   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769    0.1959    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -2.1301    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -2.0117    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -3.2658    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -1.8573   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -3.2247    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -1.8592    3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -0.9536    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.5298    2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -3.9022    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -1.8297   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -2.2939   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    0.4983   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.1936   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -0.5462   -3.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -0.2012   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2927    0.3948   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -0.5908   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1598    2.3946   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4557    2.6181   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5398   -0.4330   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042    1.7600   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6461   -1.2627   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7432    0.8913   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7629   -1.5577    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7418   -0.4508    3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2732    0.3221    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0142    2.0225    3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5592    2.3144    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0755    2.0481    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8458    3.4097    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0212   -2.7338   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1296   -3.2277    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1292   -2.8898   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3578   -1.2919   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3226   -2.0591   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7300   -0.3687   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6482   -0.2437   -3.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2799   -1.8989   -4.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5557    0.6263   -2.6260 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
 28 29  1  0
 28 30  1  0
 30 31  1  0
 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
 43 45  1  0
 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  2  3
 54 55  1  0
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  2  3
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  2  0
 67 69  1  0
 62 70  1  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 75 77  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 78  1  0
  1 79  1  0
  1 80  1  0
  3 81  1  0
  3 82  1  0
  3 83  1  0
  4 84  1  0
  4 85  1  0
  8 86  1  0
 12 87  1  0
 14 88  1  0
 14 89  1  0
 15 90  1  0
 17 91  1  0
 19 92  1  0
 23 93  1  0
 23 94  1  0
 25 95  1  0
 28 96  1  0
 29 97  1  0
 30 98  1  0
 34 99  1  0
 35100  1  0
 36101  1  0
 37102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 45108  1  0
 46109  1  0
 46110  1  0
 47111  1  0
 47112  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 52116  1  0
 53117  1  0
 54118  1  0
 55119  1  0
 55120  1  0
 56121  1  0
 57122  1  0
 58123  1  0
 59124  1  0
 60125  1  0
 61126  1  0
 62127  1  0
 64128  1  0
 64129  1  0
 65130  1  0
 66131  1  0
 66132  1  0
 69133  1  0
 70134  1  0
 71135  1  0
 72136  1  0
 72137  1  0
 73138  1  0
 73139  1  0
 74140  1  0
 74141  1  0
 77142  1  0
M  END
Download

PDB for HMDB0012914 (CoA-omega-COOH-dinor-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     -40.798   5.665   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -41.168   4.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -42.648   3.743   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -43.758   4.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -45.237   4.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -46.347   5.452   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -47.826   5.025   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -45.977   6.947   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -40.059   3.103   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0     -40.428   1.608   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0     -39.319   0.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -39.689  -0.955   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -41.168  -1.382   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -38.579  -2.023   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -37.099  -1.596   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -38.949  -3.518   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -38.579   3.530   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -37.469   2.462   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -35.990   2.889   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -34.880   1.821   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -33.400   2.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -32.291   1.181   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -30.811   1.608   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -30.441   3.103   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -28.962   3.530   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -28.592   5.025   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -29.701   6.092   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -29.332   7.587   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -30.441   8.655   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0     -27.852   8.015   0.000  0.00  0.00           S+0
HETATM   31  C   UNK     0     -26.742   6.947   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.263   7.374   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0     -24.153   6.306   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0     -22.673   6.733   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -22.304   8.228   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -21.564   5.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -20.084   6.092   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -18.974   5.025   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0     -17.495   5.452   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -17.125   6.947   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -16.385   4.384   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -16.755   2.889   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -14.906   4.811   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.479   3.332   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -15.333   6.291   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.426   5.238   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -12.316   4.170   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0     -10.837   4.598   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0     -10.410   3.118   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -9.357   5.025   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      -8.247   3.957   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      -9.315   2.847   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.138   2.889   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.658   3.316   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.549   2.248   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.032   2.519   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.307   1.160   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.375   0.050   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.105  -1.466   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.760   0.723   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.119  -0.002   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0      -7.426   0.811   0.000  0.00  0.00           P+0
HETATM   63  O   UNK     0      -6.612   2.119   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0      -0.782   0.948   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      -0.056  -0.410   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0       1.460  -0.140   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0       1.672   1.386   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.286   2.058   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0       0.176   3.594   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0       1.451   4.458   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0       2.837   3.785   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0       2.947   2.249   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0       4.332   1.576   0.000  0.00  0.00           N+0
HETATM   74  O   UNK     0     -11.264   6.077   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -7.180   5.067   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -8.240  -0.496   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -8.733   1.625   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   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   74                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53   75                                             
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   55                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   76   77                                             
CONECT   63   62                                                            
CONECT   64   57   65   68                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69   64                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   67                                                  
CONECT   73   72                                                            
CONECT   74   48                                                            
CONECT   75   51                                                            
CONECT   76   62                                                            
CONECT   77   62                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END
Download

3D PDB for HMDB0012914 (CoA-omega-COOH-dinor-LTE4)

COMPND    HMDB0012914
HETATM    1  C1  UNL     1      -5.306   4.231   0.996  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.427   2.692   0.935  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.669   2.238   2.359  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.639   2.383   0.088  1.00  0.00           C  
HETATM    5  O1  UNL     1      -7.767   2.946   0.699  1.00  0.00           O  
HETATM    6  P1  UNL     1      -9.183   2.665  -0.161  1.00  0.00           P  
HETATM    7  O2  UNL     1     -10.194   3.738   0.207  1.00  0.00           O  
HETATM    8  O3  UNL     1      -8.887   2.756  -1.817  1.00  0.00           O  
HETATM    9  O4  UNL     1      -9.829   1.142   0.212  1.00  0.00           O  
HETATM   10  P2  UNL     1     -10.161   1.061   1.859  1.00  0.00           P  
HETATM   11  O5  UNL     1      -8.948   0.503   2.558  1.00  0.00           O  
HETATM   12  O6  UNL     1     -10.517   2.626   2.458  1.00  0.00           O  
HETATM   13  O7  UNL     1     -11.545   0.126   2.193  1.00  0.00           O  
HETATM   14  C5  UNL     1     -12.701   0.854   1.908  1.00  0.00           C  
HETATM   15  C6  UNL     1     -13.917   0.043   2.222  1.00  0.00           C  
HETATM   16  O8  UNL     1     -15.099   0.681   1.972  1.00  0.00           O  
HETATM   17  C7  UNL     1     -16.009  -0.248   1.419  1.00  0.00           C  
HETATM   18  N1  UNL     1     -16.218   0.075   0.064  1.00  0.00           N  
HETATM   19  C8  UNL     1     -16.130   1.363  -0.380  1.00  0.00           C  
HETATM   20  N2  UNL     1     -16.361   1.408  -1.676  1.00  0.00           N  
HETATM   21  C9  UNL     1     -16.603   0.189  -2.124  1.00  0.00           C  
HETATM   22  C10 UNL     1     -16.896  -0.313  -3.373  1.00  0.00           C  
HETATM   23  N3  UNL     1     -16.991   0.532  -4.526  1.00  0.00           N  
HETATM   24  N4  UNL     1     -17.089  -1.653  -3.459  1.00  0.00           N  
HETATM   25  C11 UNL     1     -16.998  -2.436  -2.391  1.00  0.00           C  
HETATM   26  N5  UNL     1     -16.713  -1.927  -1.195  1.00  0.00           N  
HETATM   27  C12 UNL     1     -16.512  -0.640  -1.026  1.00  0.00           C  
HETATM   28  C13 UNL     1     -15.479  -1.564   1.778  1.00  0.00           C  
HETATM   29  O9  UNL     1     -15.911  -2.690   1.204  1.00  0.00           O  
HETATM   30  C14 UNL     1     -13.969  -1.301   1.637  1.00  0.00           C  
HETATM   31  O10 UNL     1     -13.471  -1.548   0.419  1.00  0.00           O  
HETATM   32  P3  UNL     1     -12.372  -2.717   0.154  1.00  0.00           P  
HETATM   33  O11 UNL     1     -12.076  -3.394   1.501  1.00  0.00           O  
HETATM   34  O12 UNL     1     -10.919  -2.314  -0.520  1.00  0.00           O  
HETATM   35  O13 UNL     1     -13.076  -3.929  -0.804  1.00  0.00           O  
HETATM   36  C15 UNL     1      -4.141   2.169   0.394  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.957   2.751  -0.901  1.00  0.00           O  
HETATM   38  C16 UNL     1      -4.025   0.711   0.290  1.00  0.00           C  
HETATM   39  O15 UNL     1      -3.919   0.195  -0.880  1.00  0.00           O  
HETATM   40  N6  UNL     1      -4.017  -0.219   1.353  1.00  0.00           N  
HETATM   41  C17 UNL     1      -3.916  -1.633   1.232  1.00  0.00           C  
HETATM   42  C18 UNL     1      -2.651  -2.162   0.611  1.00  0.00           C  
HETATM   43  C19 UNL     1      -1.511  -1.689   1.471  1.00  0.00           C  
HETATM   44  O16 UNL     1      -1.635  -0.718   2.228  1.00  0.00           O  
HETATM   45  N7  UNL     1      -0.280  -2.411   1.386  1.00  0.00           N  
HETATM   46  C20 UNL     1       0.837  -1.975   2.214  1.00  0.00           C  
HETATM   47  C21 UNL     1       2.017  -2.860   2.131  1.00  0.00           C  
HETATM   48  S1  UNL     1       2.711  -2.987   0.493  1.00  0.00           S  
HETATM   49  C22 UNL     1       3.502  -1.514  -0.091  1.00  0.00           C  
HETATM   50  O17 UNL     1       3.334  -0.465   0.477  1.00  0.00           O  
HETATM   51  C23 UNL     1       4.394  -1.558  -1.302  1.00  0.00           C  
HETATM   52  C24 UNL     1       5.072  -0.203  -1.513  1.00  0.00           C  
HETATM   53  C25 UNL     1       6.030  -0.296  -2.647  1.00  0.00           C  
HETATM   54  C26 UNL     1       7.323  -0.102  -2.539  1.00  0.00           C  
HETATM   55  C27 UNL     1       7.992   0.235  -1.277  1.00  0.00           C  
HETATM   56  C28 UNL     1       8.734   1.522  -1.471  1.00  0.00           C  
HETATM   57  C29 UNL     1      10.008   1.635  -1.274  1.00  0.00           C  
HETATM   58  C30 UNL     1      10.875   0.553  -0.841  1.00  0.00           C  
HETATM   59  C31 UNL     1      12.174   0.789  -0.676  1.00  0.00           C  
HETATM   60  C32 UNL     1      13.065  -0.290  -0.236  1.00  0.00           C  
HETATM   61  C33 UNL     1      14.359  -0.080  -0.074  1.00  0.00           C  
HETATM   62  C34 UNL     1      15.224  -1.183   0.373  1.00  0.00           C  
HETATM   63  S2  UNL     1      16.912  -0.727   0.680  1.00  0.00           S  
HETATM   64  C35 UNL     1      17.162   0.194   2.184  1.00  0.00           C  
HETATM   65  C36 UNL     1      16.568   1.555   2.210  1.00  0.00           C  
HETATM   66  N8  UNL     1      17.093   2.375   1.149  1.00  0.00           N  
HETATM   67  C37 UNL     1      15.112   1.628   2.399  1.00  0.00           C  
HETATM   68  O18 UNL     1      14.492   0.848   3.153  1.00  0.00           O  
HETATM   69  O19 UNL     1      14.387   2.609   1.713  1.00  0.00           O  
HETATM   70  C38 UNL     1      15.082  -2.343  -0.582  1.00  0.00           C  
HETATM   71  O20 UNL     1      15.914  -3.375  -0.172  1.00  0.00           O  
HETATM   72  C39 UNL     1      15.209  -1.947  -2.005  1.00  0.00           C  
HETATM   73  C40 UNL     1      16.517  -1.313  -2.389  1.00  0.00           C  
HETATM   74  C41 UNL     1      16.483  -0.973  -3.874  1.00  0.00           C  
HETATM   75  C42 UNL     1      17.770  -0.352  -4.256  1.00  0.00           C  
HETATM   76  O21 UNL     1      17.991  -0.028  -5.463  1.00  0.00           O  
HETATM   77  O22 UNL     1      18.730  -0.127  -3.288  1.00  0.00           O  
HETATM   78  H1  UNL     1      -5.727   4.619   1.945  1.00  0.00           H  
HETATM   79  H2  UNL     1      -4.248   4.539   0.943  1.00  0.00           H  
HETATM   80  H3  UNL     1      -5.833   4.655   0.135  1.00  0.00           H  
HETATM   81  H4  UNL     1      -6.433   2.959   2.772  1.00  0.00           H  
HETATM   82  H5  UNL     1      -6.136   1.242   2.331  1.00  0.00           H  
HETATM   83  H6  UNL     1      -4.777   2.308   2.981  1.00  0.00           H  
HETATM   84  H7  UNL     1      -6.555   2.903  -0.909  1.00  0.00           H  
HETATM   85  H8  UNL     1      -6.772   1.292  -0.010  1.00  0.00           H  
HETATM   86  H9  UNL     1      -8.994   1.840  -2.217  1.00  0.00           H  
HETATM   87  H10 UNL     1     -10.596   2.622   3.427  1.00  0.00           H  
HETATM   88  H11 UNL     1     -12.610   1.130   0.827  1.00  0.00           H  
HETATM   89  H12 UNL     1     -12.657   1.754   2.580  1.00  0.00           H  
HETATM   90  H13 UNL     1     -13.901  -0.076   3.353  1.00  0.00           H  
HETATM   91  H14 UNL     1     -16.956  -0.072   1.970  1.00  0.00           H  
HETATM   92  H15 UNL     1     -15.903   2.257   0.215  1.00  0.00           H  
HETATM   93  H16 UNL     1     -17.752   1.196  -4.663  1.00  0.00           H  
HETATM   94  H17 UNL     1     -16.232   0.444  -5.243  1.00  0.00           H  
HETATM   95  H18 UNL     1     -17.161  -3.502  -2.503  1.00  0.00           H  
HETATM   96  H19 UNL     1     -15.616  -1.693   2.897  1.00  0.00           H  
HETATM   97  H20 UNL     1     -16.779  -2.987   1.575  1.00  0.00           H  
HETATM   98  H21 UNL     1     -13.465  -2.017   2.349  1.00  0.00           H  
HETATM   99  H22 UNL     1     -10.612  -1.398  -0.352  1.00  0.00           H  
HETATM  100  H23 UNL     1     -13.720  -4.428  -0.230  1.00  0.00           H  
HETATM  101  H24 UNL     1      -3.318   2.585   1.014  1.00  0.00           H  
HETATM  102  H25 UNL     1      -4.401   3.629  -0.897  1.00  0.00           H  
HETATM  103  H26 UNL     1      -4.077   0.196   2.334  1.00  0.00           H  
HETATM  104  H27 UNL     1      -4.104  -2.130   2.228  1.00  0.00           H  
HETATM  105  H28 UNL     1      -4.772  -2.012   0.597  1.00  0.00           H  
HETATM  106  H29 UNL     1      -2.593  -3.266   0.651  1.00  0.00           H  
HETATM  107  H30 UNL     1      -2.534  -1.857  -0.428  1.00  0.00           H  
HETATM  108  H31 UNL     1      -0.127  -3.225   0.772  1.00  0.00           H  
HETATM  109  H32 UNL     1       0.490  -1.859   3.265  1.00  0.00           H  
HETATM  110  H33 UNL     1       1.090  -0.954   1.841  1.00  0.00           H  
HETATM  111  H34 UNL     1       2.792  -2.530   2.878  1.00  0.00           H  
HETATM  112  H35 UNL     1       1.681  -3.902   2.431  1.00  0.00           H  
HETATM  113  H36 UNL     1       3.827  -1.830  -2.196  1.00  0.00           H  
HETATM  114  H37 UNL     1       5.213  -2.294  -1.163  1.00  0.00           H  
HETATM  115  H38 UNL     1       4.259   0.498  -1.872  1.00  0.00           H  
HETATM  116  H39 UNL     1       5.450   0.194  -0.600  1.00  0.00           H  
HETATM  117  H40 UNL     1       5.629  -0.546  -3.657  1.00  0.00           H  
HETATM  118  H41 UNL     1       7.936  -0.201  -3.455  1.00  0.00           H  
HETATM  119  H42 UNL     1       7.293   0.395  -0.453  1.00  0.00           H  
HETATM  120  H43 UNL     1       8.664  -0.591  -0.955  1.00  0.00           H  
HETATM  121  H44 UNL     1       8.160   2.395  -1.794  1.00  0.00           H  
HETATM  122  H45 UNL     1      10.456   2.618  -1.445  1.00  0.00           H  
HETATM  123  H46 UNL     1      10.540  -0.433  -0.644  1.00  0.00           H  
HETATM  124  H47 UNL     1      12.604   1.760  -0.855  1.00  0.00           H  
HETATM  125  H48 UNL     1      12.646  -1.263  -0.052  1.00  0.00           H  
HETATM  126  H49 UNL     1      14.743   0.891  -0.301  1.00  0.00           H  
HETATM  127  H50 UNL     1      14.763  -1.558   1.362  1.00  0.00           H  
HETATM  128  H51 UNL     1      16.742  -0.451   3.025  1.00  0.00           H  
HETATM  129  H52 UNL     1      18.273   0.322   2.404  1.00  0.00           H  
HETATM  130  H53 UNL     1      17.014   2.023   3.181  1.00  0.00           H  
HETATM  131  H54 UNL     1      16.559   2.314   0.260  1.00  0.00           H  
HETATM  132  H55 UNL     1      18.075   2.048   0.958  1.00  0.00           H  
HETATM  133  H56 UNL     1      14.846   3.410   1.295  1.00  0.00           H  
HETATM  134  H57 UNL     1      14.021  -2.734  -0.393  1.00  0.00           H  
HETATM  135  H58 UNL     1      16.130  -3.228   0.799  1.00  0.00           H  
HETATM  136  H59 UNL     1      15.129  -2.890  -2.622  1.00  0.00           H  
HETATM  137  H60 UNL     1      14.358  -1.292  -2.326  1.00  0.00           H  
HETATM  138  H61 UNL     1      17.323  -2.059  -2.242  1.00  0.00           H  
HETATM  139  H62 UNL     1      16.730  -0.369  -1.841  1.00  0.00           H  
HETATM  140  H63 UNL     1      15.648  -0.244  -3.979  1.00  0.00           H  
HETATM  141  H64 UNL     1      16.280  -1.899  -4.453  1.00  0.00           H  
HETATM  142  H65 UNL     1      18.556   0.626  -2.626  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3    4   36
CONECT    3   81   82   83
CONECT    4    5   84   85
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   86
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   87
CONECT   13   14
CONECT   14   15   88   89
CONECT   15   16   30   90
CONECT   16   17
CONECT   17   18   28   91
CONECT   18   19   27
CONECT   19   20   20   92
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   93   94
CONECT   24   25   25
CONECT   25   26   95
CONECT   26   27   27
CONECT   28   29   30   96
CONECT   29   97
CONECT   30   31   98
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   99
CONECT   35  100
CONECT   36   37   38  101
CONECT   37  102
CONECT   38   39   39   40
CONECT   40   41  103
CONECT   41   42  104  105
CONECT   42   43  106  107
CONECT   43   44   44   45
CONECT   45   46  108
CONECT   46   47  109  110
CONECT   47   48  111  112
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  113  114
CONECT   52   53  115  116
CONECT   53   54   54  117
CONECT   54   55  118
CONECT   55   56  119  120
CONECT   56   57   57  121
CONECT   57   58  122
CONECT   58   59   59  123
CONECT   59   60  124
CONECT   60   61   61  125
CONECT   61   62  126
CONECT   62   63   70  127
CONECT   63   64
CONECT   64   65  128  129
CONECT   65   66   67  130
CONECT   66  131  132
CONECT   67   68   68   69
CONECT   69  133
CONECT   70   71   72  134
CONECT   71  135
CONECT   72   73  136  137
CONECT   73   74  138  139
CONECT   74   75  140  141
CONECT   75   76   76   77
CONECT   77  142
END
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SMILES for HMDB0012914 (CoA-omega-COOH-dinor-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)CCC=CCC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O
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INCHI for HMDB0012914 (CoA-omega-COOH-dinor-LTE4)

InChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6-10,14,24-29,34-36,40,51,56-57H,5,11-13,15-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Linoleoyl-coenzyme AHMDB
6-[(2-Amino-2-carboxyethyl)sulfanyl]-18-({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-18-oxooctadeca-7,9,11,14-tetraenoateHMDB
6-[(2-Amino-2-carboxyethyl)sulphanyl]-18-({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-18-oxooctadeca-7,9,11,14-tetraenoateHMDB
6-[(2-Amino-2-carboxyethyl)sulphanyl]-18-({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-18-oxooctadeca-7,9,11,14-tetraenoic acidHMDB
Chemical FormulaC42H65N8O22P3S2
Average Molecular Weight1191.06
Monoisotopic Molecular Weight1190.286769107
IUPAC Name6-[(2-amino-2-carboxyethyl)sulfanyl]-18-{[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-18-oxooctadeca-7,9,11,14-tetraenoic acid
Traditional Name6-[(2-amino-2-carboxyethyl)sulfanyl]-18-({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-18-oxooctadeca-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)CCC=CCC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O
InChI Identifier
InChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6-10,14,24-29,34-36,40,51,56-57H,5,11-13,15-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)
InChI KeyQFIFJHIRXMCJMO-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
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Octadecanoid
  • Long-chain fatty acid
  • Cysteine or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Monoalkyl phosphate
  • Thia fatty acid
  • Fatty acid
  • Imidolactam
  • Dicarboxylic acid or derivatives
  • Alkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Unsaturated fatty acid
  • Phosphoric acid ester
  • Pyrimidine
  • Imidazole
  • Oxolane
  • Azole
  • Heteroaromatic compound
  • Amino acid
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Dialkylthioether
  • Sulfenyl compound
  • Oxacycle
  • Thioether
  • Carboximidic acid
  • Azacycle
  • Thiocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Primary aliphatic amine
  • Primary amine
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organosulfur compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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 Solubility0.92 g/LALOGPS
logP1.15ALOGPS
logP-4.6ChemAxon
logS-3.5ALOGPS
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 Count37ChemAxon
Refractivity279.65 m³·mol⁻¹ChemAxon
Polarizability115.06 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]+317.11330932474
DeepCCS[M-H]-315.21730932474
DeepCCS[M-2H]-349.08730932474
DeepCCS[M+Na]+323.10230932474
AllCCS[M+H]+322.032859911
AllCCS[M+H-H2O]+322.832859911
AllCCS[M+NH4]+321.232859911
AllCCS[M+Na]+320.932859911
AllCCS[M-H]-308.532859911
AllCCS[M+Na-2H]-313.932859911
AllCCS[M+HCOO]-319.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 10V, Positive-QTOFsplash10-000i-1900010000-3135169a1c613b6da3572019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 20V, Positive-QTOFsplash10-000i-0900223000-c34a5f83c51dba8d9b272019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 40V, Positive-QTOFsplash10-000i-1900101000-8d3f7ebb553e27cdff612019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 10V, Negative-QTOFsplash10-0089-2900121200-b5b7037e246ae633fa672019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 20V, Negative-QTOFsplash10-001i-4900110000-85dc377a7f7688f533d22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 40V, Negative-QTOFsplash10-057r-6900100000-2800ab6b6da497cd33fa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 10V, Negative-QTOFsplash10-0019-3900000000-50089ca60b1ab0c141132021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 20V, Negative-QTOFsplash10-001i-9100000001-efe53501b5f113c77be02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 40V, Negative-QTOFsplash10-0036-9001200000-747233a6bbddf0aa181b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 10V, Positive-QTOFsplash10-0udi-9400000003-2dff6a3c296872834ae62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 20V, Positive-QTOFsplash10-000i-5900000003-862760a0f1232aa5eda62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CoA-omega-COOH-dinor-LTE4 40V, Positive-QTOFsplash10-001i-1410509000-e354e3b65c2e72583f042021-09-24Wishart 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 IDFDB029205
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76043818
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.