Hmdb loader

Showing metabocard for Eicosanoyl-CoA (HMDB0004258)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (112)transporters (1) Show 113 proteinsXML
enzymes (112)transporters (1) Show 113 proteins
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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 15:26:34 UTC
Update Date2022-03-07 02:49:20 UTC
HMDB IDHMDB0004258
Secondary Accession Numbers
  • HMDB04258
Metabolite Identification
Common NameEicosanoyl-CoA
DescriptionEicosanoyl-CoA is an intermediate metabolite in the synthesis of phosphatidic acid, a substrate of lysophosphatidic acid acyltransferase with high specificity as an acyl donor. Cells and membranes of mammalian cells synthesize their glycerophospholipids and triglycerides to maintain the cellular integrity and to provide energy for cellular functions. The phospholipids are synthesized de novo in cells through an evolutionary conserved process involving serial acylations of glycerol-3-phosphate. Several isoforms of the enzyme 1-acylglycerol-3-phosphate-O-acyltransferase (EC 2.3.1.51, AGPAT) acylate lysophosphatidic acid at the sn-2 position to produce phosphatidic acid. Bile acid-CoA:amino acid N-acyltransferase (EC 2.3.1.65, BACAT) catalyzes the conjugation of bile acids to glycine and taurine for excretion into bile and can utilize Eicosanoyl-CoA as an acyl donor as well; this may play important roles in protection against toxicity by accumulation of unconjugated bile acids and non-esterified very long-chain fatty acids. (PMID: 17535882 , 12810727 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004258 (Eicosanoyl-CoA)

  Mrv1652306091721062D          

 69 71  0  0  1  0            999 V2000
   21.1239  -26.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4566  -26.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8691  -27.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7891  -26.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0441  -27.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3540  -27.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3782  -30.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1210  -30.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6637  -30.9871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493  -30.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348  -30.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6921  -29.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6921  -28.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2632  -28.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2631  -26.8621    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 HMDB0004258 (Eicosanoyl-CoA)

HMDB0004258
     RDKit          3D
Eicosanoyl-CoA
143145  0  0  0  0  0  0  0  0999 V2000
   17.2159   -0.7040   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7598   -1.2813    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0959   -0.5631    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5799   -0.7017    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2020   -2.1263    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7711   -2.4862    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9186   -2.3197    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7378   -0.9992   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   -1.1417   -1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5920    0.1756   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2051    1.3267   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9163    1.4781   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    0.5739    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0637    1.0172    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    2.3950    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927    3.0276    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    2.5512    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    1.1937    2.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    0.8542    1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.5020    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -1.0363    3.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -1.3942    1.1996 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -0.8684   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    0.5049   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.8366   -0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6054   -2.4700    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.3521   -3.5895    4.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4147   -1.5578    3.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4860   -0.5779    2.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6755   -0.4916    1.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7287   -1.4313    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0529    0.6462   -0.5069 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0197    1.6256   -0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1651    1.0031   -1.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8931    1.6681   -2.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0523    3.0178   -3.2418 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.7775    3.2359   -2.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5792    2.6902   -4.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2079   -1.1134   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1093    0.3945   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9145   -0.9117   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6200   -2.3614    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8629   -1.0616    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3472    0.5274    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5414   -0.8939    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2555   -0.2118    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1962   -0.1103    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6211   -2.4709    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7603   -2.7324    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7331   -3.6032    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2296   -2.0158    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8592   -2.6490    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0004258 (Eicosanoyl-CoA)

  Mrv1652306091721062D          

 69 71  0  0  1  0            999 V2000
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   21.5520  -30.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0004258

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1

> <INCHI_KEY>
JYLSVNBJLYCSSW-IBYUJNRCSA-N

> <FORMULA>
C41H74N7O17P3S

> <MOLECULAR_WEIGHT>
1062.06

> <EXACT_MASS>
1061.407476119

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
110.76490295206713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(icosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.3765840388520427

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
255.0519

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eicosanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004258 (Eicosanoyl-CoA)

HMDB0004258
     RDKit          3D
Eicosanoyl-CoA
143145  0  0  0  0  0  0  0  0999 V2000
   17.2159   -0.7040   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7598   -1.2813    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0959   -0.5631    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5799   -0.7017    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2020   -2.1263    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7711   -2.4862    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9186   -2.3197    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7378   -0.9992   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   -1.1417   -1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5920    0.1756   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2051    1.3267   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9163    1.4781   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    0.5739    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0637    1.0172    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    2.3950    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927    3.0276    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    2.5512    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    1.1937    2.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    0.8542    1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.5020    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -1.0363    3.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -1.3942    1.1996 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -0.8684   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    0.5049   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.8366   -0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    0.1162   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -0.8744   -1.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.5816    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -0.4132    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    0.1415    0.7515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -0.5522    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858   -1.6773    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0508    0.0930    1.4188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0752   -0.8569    1.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6466    1.1723    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6709    2.2295    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198    1.8303    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2672    0.4989   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755   -0.2358   -1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382   -1.0184   -2.7577 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6451   -1.1746   -3.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9508   -0.0470   -3.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552   -2.5376   -2.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8976   -2.8804   -1.8095 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1392   -4.4062   -2.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8080   -2.6952   -0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2580   -2.1122   -2.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5509   -0.9500   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8631   -0.3620   -2.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9238   -1.1836   -1.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6320   -0.6637   -0.9137 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7927   -1.5818    0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0925   -2.6890    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5938   -3.2342    1.5984 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6054   -2.4700    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4671   -2.5206    3.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3521   -3.5895    4.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4147   -1.5578    3.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4860   -0.5779    2.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6755   -0.4916    1.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7287   -1.4313    1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0529    0.6462   -0.5069 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0197    1.6256   -0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1651    1.0031   -1.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8931    1.6681   -2.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0523    3.0178   -3.2418 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.7775    3.2359   -2.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9810    4.4218   -3.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5792    2.6902   -4.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2079   -1.1134   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1093    0.3945   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9145   -0.9117   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6200   -2.3614    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8629   -1.0616    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3472    0.5274    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5414   -0.8939    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2555   -0.2118    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1962   -0.1103    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6211   -2.4709    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7603   -2.7324    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7331   -3.6032    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2296   -2.0158    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8592   -2.6490    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1448   -3.0981   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6340   -0.6271   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4194   -0.2380    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7614   -1.5370   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1752   -1.8693   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    0.3851   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    0.0612   -3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3328    2.2797   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0170    1.5303   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    2.5258   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    1.5979   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1675    0.6339    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427   -0.4648   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    0.9457   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517    0.2466    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179    2.5263    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058    3.0425    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    3.0795    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    4.1738    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214    2.6696    3.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    3.2906    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    1.1245    3.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655    0.4232    3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    0.8171    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    1.6238    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -1.6029   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -1.0266   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    1.2898   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    0.6239   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    1.6541    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    1.5610   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699    0.7824    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.4140    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -0.5384   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    1.0763    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443    0.5688    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7319   -1.6874    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    3.0147   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074    2.7160    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195    1.7975   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5466    2.1475    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1868    1.0685    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637    2.7093    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8362    1.2303   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0777   -0.1678   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3685    0.6985   -4.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1355   -3.5200    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6068   -1.0966   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7780   -0.1917   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2758   -3.1015   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5512   -4.5468    3.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0879   -3.4683    5.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2459    0.1989    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4599    0.5579    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8465    1.3277   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2479    1.5565   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8983    4.3108   -3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4994    3.5691   -5.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 25113  1  0
 28114  1  0
 28115  1  0
 29116  1  0
 29117  1  0
 30118  1  0
 33119  1  1
 34120  1  0
 36121  1  0
 36122  1  0
 36123  1  0
 37124  1  0
 37125  1  0
 37126  1  0
 38127  1  0
 38128  1  0
 42129  1  0
 46130  1  0
 48131  1  0
 48132  1  0
 49133  1  6
 51134  1  6
 53135  1  0
 57136  1  0
 57137  1  0
 59138  1  0
 62139  1  1
 63140  1  0
 64141  1  1
 68142  1  0
 69143  1  0
M  END
Download

PDB for HMDB0004258 (Eicosanoyl-CoA)

HEADER    PROTEIN                                 09-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUN-17         0                                  
HETATM    1  C   UNK     0      39.431 -49.530   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      38.186 -48.624   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      38.956 -50.994   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.940 -49.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.416 -50.994   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      39.861 -52.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.839 -57.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.226 -57.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      25.506 -57.843   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      24.172 -57.073   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.838 -57.843   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.559 -54.763   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.172 -55.533   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      25.559 -53.223   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      22.891 -53.223   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.225 -52.453   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.892 -50.913   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.789 -48.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.559 -50.143   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.329 -48.809   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.225 -50.913   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.891 -50.143   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      28.226 -50.143   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      31.306 -50.143   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      34.386 -50.143   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      29.766 -48.603   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      29.766 -51.683   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      32.846 -48.603   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      32.846 -51.683   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      29.766 -50.143   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      32.846 -50.143   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      35.475 -49.054   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      36.510 -52.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      34.970 -53.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      38.050 -53.780   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      36.510 -53.780   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      36.510 -55.320   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      40.896 -49.054   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      42.041 -50.084   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.523 -47.647   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.374 -49.314   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      42.041 -51.624   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      43.054 -47.808   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      44.708 -50.084   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      43.374 -52.394   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      44.708 -51.624   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      46.042 -49.314   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      29.560 -57.073   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      41.564 -57.826   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      41.564 -59.366   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.230 -57.056   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      40.230 -60.136   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.897 -57.826   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.897 -59.366   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      37.563 -57.056   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      36.230 -57.826   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.563 -60.136   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      36.230 -59.366   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      34.896 -57.056   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.562 -57.826   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.896 -60.136   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.563 -59.366   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      42.898 -57.056   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      44.231 -57.826   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      42.898 -60.136   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      44.231 -59.366   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      32.229 -57.056   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      30.898 -57.835   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      30.906 -59.375   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   68                                                       
CONECT   49   51   63                                                       
CONECT   50   52   65                                                       
CONECT   51   49   53                                                       
CONECT   52   50   54                                                       
CONECT   53   51   55                                                       
CONECT   54   52   57                                                       
CONECT   55   53   56                                                       
CONECT   56   55   59                                                       
CONECT   57   54   58                                                       
CONECT   58   57   61                                                       
CONECT   59   56   60                                                       
CONECT   60   59   67                                                       
CONECT   61   58   62                                                       
CONECT   62   61                                                            
CONECT   63   49   64                                                       
CONECT   64   63   66                                                       
CONECT   65   50   66                                                       
CONECT   66   64   65                                                       
CONECT   67   60   68                                                       
CONECT   68   67   48   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END
Download

3D PDB for HMDB0004258 (Eicosanoyl-CoA)

COMPND    HMDB0004258
HETATM    1  C1  UNL     1      17.216  -0.704  -1.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.760  -1.281   0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.096  -0.563   1.140  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.580  -0.702   1.107  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.202  -2.126   1.253  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.771  -2.486   1.254  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.919  -2.320   0.085  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.738  -0.999  -0.559  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.702  -1.142  -1.721  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.592   0.176  -2.389  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.205   1.327  -1.589  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.916   1.478  -0.910  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.486   0.574   0.150  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.064   1.017   0.636  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.113   2.395   1.125  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.893   3.028   1.652  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.243   2.551   2.849  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.703   1.194   2.934  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.697   0.854   1.832  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.157  -0.502   2.161  1.00  0.00           C  
HETATM   21  O1  UNL     1       4.569  -1.036   3.207  1.00  0.00           O  
HETATM   22  S1  UNL     1       3.004  -1.394   1.200  1.00  0.00           S  
HETATM   23  C21 UNL     1       2.778  -0.868  -0.483  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.288   0.505  -0.716  1.00  0.00           C  
HETATM   25  N1  UNL     1       1.043   0.837  -0.102  1.00  0.00           N  
HETATM   26  C23 UNL     1      -0.147   0.116  -0.362  1.00  0.00           C  
HETATM   27  O2  UNL     1      -0.142  -0.874  -1.139  1.00  0.00           O  
HETATM   28  C24 UNL     1      -1.378   0.582   0.313  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.495  -0.413   0.112  1.00  0.00           C  
HETATM   30  N2  UNL     1      -3.669   0.141   0.751  1.00  0.00           N  
HETATM   31  C26 UNL     1      -4.886  -0.552   0.768  1.00  0.00           C  
HETATM   32  O3  UNL     1      -4.986  -1.677   0.253  1.00  0.00           O  
HETATM   33  C27 UNL     1      -6.051   0.093   1.419  1.00  0.00           C  
HETATM   34  O4  UNL     1      -7.075  -0.857   1.641  1.00  0.00           O  
HETATM   35  C28 UNL     1      -6.647   1.172   0.496  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.671   2.230   0.124  1.00  0.00           C  
HETATM   37  C30 UNL     1      -7.820   1.830   1.276  1.00  0.00           C  
HETATM   38  C31 UNL     1      -7.267   0.499  -0.686  1.00  0.00           C  
HETATM   39  O5  UNL     1      -6.375  -0.236  -1.392  1.00  0.00           O  
HETATM   40  P1  UNL     1      -6.938  -1.018  -2.758  1.00  0.00           P  
HETATM   41  O6  UNL     1      -5.645  -1.175  -3.663  1.00  0.00           O  
HETATM   42  O7  UNL     1      -7.951  -0.047  -3.706  1.00  0.00           O  
HETATM   43  O8  UNL     1      -7.455  -2.538  -2.485  1.00  0.00           O  
HETATM   44  P2  UNL     1      -8.898  -2.880  -1.809  1.00  0.00           P  
HETATM   45  O9  UNL     1      -9.139  -4.406  -2.087  1.00  0.00           O  
HETATM   46  O10 UNL     1      -8.808  -2.695  -0.113  1.00  0.00           O  
HETATM   47  O11 UNL     1     -10.258  -2.112  -2.361  1.00  0.00           O  
HETATM   48  C32 UNL     1     -10.551  -0.950  -1.690  1.00  0.00           C  
HETATM   49  C33 UNL     1     -11.863  -0.362  -2.239  1.00  0.00           C  
HETATM   50  O12 UNL     1     -12.924  -1.184  -1.989  1.00  0.00           O  
HETATM   51  C34 UNL     1     -13.632  -0.664  -0.914  1.00  0.00           C  
HETATM   52  N3  UNL     1     -13.793  -1.582   0.185  1.00  0.00           N  
HETATM   53  C35 UNL     1     -13.092  -2.689   0.462  1.00  0.00           C  
HETATM   54  N4  UNL     1     -13.594  -3.234   1.598  1.00  0.00           N  
HETATM   55  C36 UNL     1     -14.605  -2.470   2.031  1.00  0.00           C  
HETATM   56  C37 UNL     1     -15.467  -2.521   3.106  1.00  0.00           C  
HETATM   57  N5  UNL     1     -15.352  -3.589   4.035  1.00  0.00           N  
HETATM   58  N6  UNL     1     -16.415  -1.558   3.270  1.00  0.00           N  
HETATM   59  C38 UNL     1     -16.486  -0.578   2.376  1.00  0.00           C  
HETATM   60  N7  UNL     1     -15.676  -0.492   1.328  1.00  0.00           N  
HETATM   61  C39 UNL     1     -14.729  -1.431   1.141  1.00  0.00           C  
HETATM   62  C40 UNL     1     -13.053   0.646  -0.507  1.00  0.00           C  
HETATM   63  O13 UNL     1     -14.020   1.626  -0.279  1.00  0.00           O  
HETATM   64  C41 UNL     1     -12.165   1.003  -1.677  1.00  0.00           C  
HETATM   65  O14 UNL     1     -12.893   1.668  -2.676  1.00  0.00           O  
HETATM   66  P3  UNL     1     -12.052   3.018  -3.242  1.00  0.00           P  
HETATM   67  O15 UNL     1     -10.778   3.236  -2.451  1.00  0.00           O  
HETATM   68  O16 UNL     1     -12.981   4.422  -3.255  1.00  0.00           O  
HETATM   69  O17 UNL     1     -11.579   2.690  -4.836  1.00  0.00           O  
HETATM   70  H1  UNL     1      16.208  -1.113  -1.515  1.00  0.00           H  
HETATM   71  H2  UNL     1      17.109   0.394  -1.204  1.00  0.00           H  
HETATM   72  H3  UNL     1      17.915  -0.912  -2.120  1.00  0.00           H  
HETATM   73  H4  UNL     1      17.620  -2.361   0.029  1.00  0.00           H  
HETATM   74  H5  UNL     1      18.863  -1.062   0.084  1.00  0.00           H  
HETATM   75  H6  UNL     1      17.347   0.527   1.038  1.00  0.00           H  
HETATM   76  H7  UNL     1      17.541  -0.894   2.090  1.00  0.00           H  
HETATM   77  H8  UNL     1      15.255  -0.212   0.179  1.00  0.00           H  
HETATM   78  H9  UNL     1      15.196  -0.110   2.003  1.00  0.00           H  
HETATM   79  H10 UNL     1      15.621  -2.471   2.253  1.00  0.00           H  
HETATM   80  H11 UNL     1      15.760  -2.732   0.487  1.00  0.00           H  
HETATM   81  H12 UNL     1      13.733  -3.603   1.538  1.00  0.00           H  
HETATM   82  H13 UNL     1      13.230  -2.016   2.145  1.00  0.00           H  
HETATM   83  H14 UNL     1      11.859  -2.649   0.393  1.00  0.00           H  
HETATM   84  H15 UNL     1      13.145  -3.098  -0.731  1.00  0.00           H  
HETATM   85  H16 UNL     1      13.634  -0.627  -1.133  1.00  0.00           H  
HETATM   86  H17 UNL     1      12.419  -0.238   0.161  1.00  0.00           H  
HETATM   87  H18 UNL     1      10.761  -1.537  -1.377  1.00  0.00           H  
HETATM   88  H19 UNL     1      12.175  -1.869  -2.463  1.00  0.00           H  
HETATM   89  H20 UNL     1      12.627   0.385  -2.853  1.00  0.00           H  
HETATM   90  H21 UNL     1      10.933   0.061  -3.330  1.00  0.00           H  
HETATM   91  H22 UNL     1      11.333   2.280  -2.230  1.00  0.00           H  
HETATM   92  H23 UNL     1      12.017   1.530  -0.781  1.00  0.00           H  
HETATM   93  H24 UNL     1       9.992   2.526  -0.421  1.00  0.00           H  
HETATM   94  H25 UNL     1       9.077   1.598  -1.673  1.00  0.00           H  
HETATM   95  H26 UNL     1      10.168   0.634   1.040  1.00  0.00           H  
HETATM   96  H27 UNL     1       9.343  -0.465  -0.152  1.00  0.00           H  
HETATM   97  H28 UNL     1       7.403   0.946  -0.287  1.00  0.00           H  
HETATM   98  H29 UNL     1       7.752   0.247   1.340  1.00  0.00           H  
HETATM   99  H30 UNL     1       8.918   2.526   1.905  1.00  0.00           H  
HETATM  100  H31 UNL     1       8.406   3.043   0.225  1.00  0.00           H  
HETATM  101  H32 UNL     1       6.163   3.079   0.753  1.00  0.00           H  
HETATM  102  H33 UNL     1       7.084   4.174   1.769  1.00  0.00           H  
HETATM  103  H34 UNL     1       6.921   2.670   3.780  1.00  0.00           H  
HETATM  104  H35 UNL     1       5.392   3.291   3.163  1.00  0.00           H  
HETATM  105  H36 UNL     1       5.095   1.124   3.935  1.00  0.00           H  
HETATM  106  H37 UNL     1       6.466   0.423   3.016  1.00  0.00           H  
HETATM  107  H38 UNL     1       5.189   0.817   0.849  1.00  0.00           H  
HETATM  108  H39 UNL     1       3.907   1.624   1.826  1.00  0.00           H  
HETATM  109  H40 UNL     1       2.042  -1.603  -0.954  1.00  0.00           H  
HETATM  110  H41 UNL     1       3.746  -1.027  -1.061  1.00  0.00           H  
HETATM  111  H42 UNL     1       3.040   1.290  -0.415  1.00  0.00           H  
HETATM  112  H43 UNL     1       2.122   0.624  -1.836  1.00  0.00           H  
HETATM  113  H44 UNL     1       0.969   1.654   0.583  1.00  0.00           H  
HETATM  114  H45 UNL     1      -1.642   1.561  -0.155  1.00  0.00           H  
HETATM  115  H46 UNL     1      -1.270   0.782   1.384  1.00  0.00           H  
HETATM  116  H47 UNL     1      -2.255  -1.414   0.518  1.00  0.00           H  
HETATM  117  H48 UNL     1      -2.773  -0.538  -0.962  1.00  0.00           H  
HETATM  118  H49 UNL     1      -3.570   1.076   1.215  1.00  0.00           H  
HETATM  119  H50 UNL     1      -5.844   0.569   2.383  1.00  0.00           H  
HETATM  120  H51 UNL     1      -6.732  -1.687   2.009  1.00  0.00           H  
HETATM  121  H52 UNL     1      -6.255   3.015  -0.456  1.00  0.00           H  
HETATM  122  H53 UNL     1      -5.207   2.716   1.000  1.00  0.00           H  
HETATM  123  H54 UNL     1      -4.920   1.797  -0.568  1.00  0.00           H  
HETATM  124  H55 UNL     1      -8.547   2.147   0.510  1.00  0.00           H  
HETATM  125  H56 UNL     1      -8.187   1.069   1.975  1.00  0.00           H  
HETATM  126  H57 UNL     1      -7.364   2.709   1.820  1.00  0.00           H  
HETATM  127  H58 UNL     1      -7.836   1.230  -1.311  1.00  0.00           H  
HETATM  128  H59 UNL     1      -8.078  -0.168  -0.264  1.00  0.00           H  
HETATM  129  H60 UNL     1      -7.368   0.699  -4.057  1.00  0.00           H  
HETATM  130  H61 UNL     1      -9.136  -3.520   0.284  1.00  0.00           H  
HETATM  131  H62 UNL     1     -10.607  -1.097  -0.586  1.00  0.00           H  
HETATM  132  H63 UNL     1      -9.778  -0.192  -1.875  1.00  0.00           H  
HETATM  133  H64 UNL     1     -11.682  -0.289  -3.338  1.00  0.00           H  
HETATM  134  H65 UNL     1     -14.672  -0.463  -1.311  1.00  0.00           H  
HETATM  135  H66 UNL     1     -12.276  -3.102  -0.094  1.00  0.00           H  
HETATM  136  H67 UNL     1     -15.551  -4.547   3.678  1.00  0.00           H  
HETATM  137  H68 UNL     1     -15.088  -3.468   5.020  1.00  0.00           H  
HETATM  138  H69 UNL     1     -17.246   0.199   2.506  1.00  0.00           H  
HETATM  139  H70 UNL     1     -12.460   0.558   0.421  1.00  0.00           H  
HETATM  140  H71 UNL     1     -14.846   1.328  -0.742  1.00  0.00           H  
HETATM  141  H72 UNL     1     -11.248   1.556  -1.406  1.00  0.00           H  
HETATM  142  H73 UNL     1     -13.898   4.311  -3.541  1.00  0.00           H  
HETATM  143  H74 UNL     1     -11.499   3.569  -5.300  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7   81   82
CONECT    7    8   83   84
CONECT    8    9   85   86
CONECT    9   10   87   88
CONECT   10   11   89   90
CONECT   11   12   91   92
CONECT   12   13   93   94
CONECT   13   14   95   96
CONECT   14   15   97   98
CONECT   15   16   99  100
CONECT   16   17  101  102
CONECT   17   18  103  104
CONECT   18   19  105  106
CONECT   19   20  107  108
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  109  110
CONECT   24   25  111  112
CONECT   25   26  113
CONECT   26   27   27   28
CONECT   28   29  114  115
CONECT   29   30  116  117
CONECT   30   31  118
CONECT   31   32   32   33
CONECT   33   34   35  119
CONECT   34  120
CONECT   35   36   37   38
CONECT   36  121  122  123
CONECT   37  124  125  126
CONECT   38   39  127  128
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  129
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  130
CONECT   47   48
CONECT   48   49  131  132
CONECT   49   50   64  133
CONECT   50   51
CONECT   51   52   62  134
CONECT   52   53   61
CONECT   53   54   54  135
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  136  137
CONECT   58   59   59
CONECT   59   60  138
CONECT   60   61   61
CONECT   62   63   64  139
CONECT   63  140
CONECT   64   65  141
CONECT   65   66
CONECT   66   67   67   68   69
CONECT   68  142
CONECT   69  143
END
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SMILES for HMDB0004258 (Eicosanoyl-CoA)

CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0004258 (Eicosanoyl-CoA)

InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Arachidoyl-CoAChEBI
Icosanoyl-CoAKegg
Arachidoyl-coenzyme AHMDB
Arachidinoyl-CoAHMDB
Arachidinoyl-coenzyme AHMDB
Arachidoyl coenzyme AHMDB
Arachidyl CoAHMDB
Arachidyl coenzyme AHMDB
CoA(20:0)HMDB
Eicosanoyl coenzyme AHMDB
Eicosanoyl-coenzyme AHMDB
Eicosyl-CoAHMDB
Eicosyl-coenzyme AHMDB
Eicosanoyl-CoAChEBI
Chemical FormulaC41H74N7O17P3S
Average Molecular Weight1062.06
Monoisotopic Molecular Weight1061.407476119
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(icosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Nameeicosanoyl-coa
CAS Registry Number15895-27-9
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1
InChI KeyJYLSVNBJLYCSSW-IBYUJNRCSA-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
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosanoyl-CoA 10V, Negative-QTOFsplash10-03di-9000000000-3323a91903a96f7291f12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosanoyl-CoA 20V, Negative-QTOFsplash10-03fr-9010201200-8b34f249dfe9b92d05942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosanoyl-CoA 40V, Negative-QTOFsplash10-00p0-9101301200-31b36c1b0fa41a3908cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosanoyl-CoA 10V, Positive-QTOFsplash10-03di-9000000000-30cce8f55c9380da759f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosanoyl-CoA 20V, Positive-QTOFsplash10-000i-7901100417-9cbe9808b4ee9d6e20212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eicosanoyl-CoA 40V, Positive-QTOFsplash10-0a4i-0000390000-d894239575ec0a2bebc42021-09-22Wishart 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 IDFDB023354
KNApSAcK IDNot Available
Chemspider ID2339044
KEGG Compound IDC02041
BioCyc IDCPD-9965
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3081439
PDB IDNot Available
ChEBI ID15527
Food Biomarker OntologyNot Available
VMH IDARACHCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceLellouche, Jean-Paul; Levannier, Karine; Mioskowski, Charles. Process for synthesizing fatty acid-acylated thiol transporter derivatives, particularly of acyl coenzyme A derivatives, and the acyl coenzyme A derivatives thus obtained. Eur. Pat. Appl. (1994), 18 pp. CODEN: EPXXDW EP 618218 A1 19941005 CAN 123:170077 AN 1995:761488
Material Safety Data Sheet (MSDS)Not Available
General References
  1. O'Byrne J, Hunt MC, Rai DK, Saeki M, Alexson SE: The human bile acid-CoA:amino acid N-acyltransferase functions in the conjugation of fatty acids to glycine. J Biol Chem. 2003 Sep 5;278(36):34237-44. Epub 2003 Jun 16. [PubMed:12810727 ]
  2. Agarwal AK, Sukumaran S, Bartz R, Barnes RI, Garg A: Functional characterization of human 1-acylglycerol-3-phosphate-O-acyltransferase isoform 9: cloning, tissue distribution, gene structure, and enzymatic activity. J Endocrinol. 2007 Jun;193(3):445-57. [PubMed:17535882 ]

Only showing the first 10 proteins. There are 113 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:
ACAA2
Uniprot ID:
P42765
Molecular weight:
41923.82
Enzyme Details
2. 3-ketoacyl-CoA thiolase, peroxisomal
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
ACAA1
Uniprot ID:
P09110
Molecular weight:
34664.46
Enzyme Details
3. Trifunctional enzyme subunit beta, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Not Available
Gene Name:
HADHB
Uniprot ID:
P55084
Molecular weight:
51293.955
Enzyme Details
4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:
ALDH6A1
Uniprot ID:
Q02252
Molecular weight:
57839.31
Enzyme Details
5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADL
Uniprot ID:
P28330
Molecular weight:
47655.275
Enzyme Details
6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
ACADS
Uniprot ID:
P16219
Molecular weight:
44296.705
Enzyme Details
7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:
ACADM
Uniprot ID:
P11310
Molecular weight:
46587.98
Enzyme Details
8. Peroxisomal acyl-coenzyme A oxidase 1
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:
ACOX1
Uniprot ID:
Q15067
Molecular weight:
70135.205
Enzyme Details
9. Peroxisomal acyl-coenzyme A oxidase 2
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:
ACOX2
Uniprot ID:
Q99424
Molecular weight:
76826.14
Enzyme Details
10. Isovaleryl-CoA dehydrogenase, mitochondrial
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Not Available
Gene Name:
IVD
Uniprot ID:
P26440
Molecular weight:
43055.325

Transporters

Enzyme Details
1. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7
Molecular weight:
71107.5

Only showing the first 10 proteins. There are 113 proteins in total.

Show all enzymes and transporters