Hmdb loader

Showing metabocard for 2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA (HMDB0060224)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:09:20 UTC
Update Date2022-03-07 03:17:41 UTC
HMDB IDHMDB0060224
Secondary Accession Numbers
  • HMDB60224
Metabolite Identification
Common Name2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA
Description2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms. 2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563866032
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060224 (2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA)


  Mrv0541 05091314092D          

 73 75  0  0  0  0            999 V2000
   -3.1902   21.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   10.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   11.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   20.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   19.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   19.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   18.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   18.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   17.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   16.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   16.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   15.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   16.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   15.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7612   16.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0060224 (2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA)

HMDB0060224
     RDKit          3D
2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA
145147  0  0  0  0  0  0  0  0999 V2000
   20.5496    2.2076   -2.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1653    1.6527   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1625    1.1825    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2569    2.3105    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2537    1.8066    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080    0.7348    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1087    0.7565    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3278    1.9754    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6245    2.4216    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.9029    2.1006   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1832    1.9188   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.6558    0.8136    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060224 (2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA)


  Mrv0541 05091314092D          

 73 75  0  0  0  0            999 V2000
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   -3.9046   20.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   19.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   19.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   18.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6191   16.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   16.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3848   11.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9545   11.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4050   10.9432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3835   11.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9523   10.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   14.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   12.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1124    9.4464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6912    9.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4449   11.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2254   11.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   13.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3280    9.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8529   11.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 73 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060224

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38+,39+,40-,44-/m0/s1

> <INCHI_KEY>
AVRCOFDAWHWKMB-FVOMHKOJSA-N

> <FORMULA>
C45H72N7O17P3S

> <MOLECULAR_WEIGHT>
1108.076

> <EXACT_MASS>
1107.391824139

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
110.16250764505232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,9Z,12Z,15Z,18Z)-tetracosa-2,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
2.2485910577107466

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9024684443930777

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206431018660467

> <JCHEM_PKA_STRONGEST_BASIC>
4.930169600984591

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
280.05900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,9Z,12Z,15Z,18Z)-tetracosa-2,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060224 (2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA)

HMDB0060224
     RDKit          3D
2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA
145147  0  0  0  0  0  0  0  0999 V2000
   20.5496    2.2076   -2.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1653    1.6527   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1625    1.1825    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2569    2.3105    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2537    1.8066    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4080    0.7348    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1087    0.7565    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3278    1.9754    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6245    2.4216    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3674    2.5316   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3065    2.2707    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751    1.8875    2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551    0.7667    2.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5510   -0.4301    2.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2250   -0.5613    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479   -0.7673    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8195   -0.9044    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384    0.1787    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413    0.0823   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -1.2018   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.5136   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -0.4731   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.7322   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    0.2667   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    1.4489   -1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -0.0588   -2.8735 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -1.8077   -3.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -2.4966   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -1.8826   -1.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.6248   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -1.9279    0.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -0.9613   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -1.9061    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -3.1282   -0.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649   -3.6704   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -4.9988   -1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6902   -3.0226   -1.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7097   -1.7000   -1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546   -3.8043   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155   -5.2383   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638   -3.8595    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1872   -3.2886   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4203   -1.9687   -0.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9380   -1.4499   -1.3920 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.0979   -1.7622   -2.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0216    0.2376   -1.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2047   -2.2088   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1256   -2.0748    1.0690 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.0729   -3.5006    1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6918   -1.3138    1.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4624   -1.2632    1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2570    0.0919    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4700    0.8080    2.3562 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5651    0.6134    1.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4774    1.6028    1.7923 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.2486    1.9277    0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8205    2.5803   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8272    2.6849   -1.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9029    2.1006   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1832    1.9188   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5184    2.4220   -2.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0425    1.2669   -0.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6558    0.8136    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4192    0.9742    1.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5379    1.6227    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7234    2.7986    2.2811 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.8952    3.9259    1.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2896    2.3202    2.2771 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7213    2.6412    1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2867    3.5063    1.2134 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.4005    2.9167    2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5738    5.1573    1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4854    3.4234   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9943    3.1678   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8784    1.4625   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3931    2.4720   -2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7486    0.7409   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9276    2.3295   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5142    0.4318   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6592    0.6851    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7562    2.6966   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8547    3.1124    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9300    1.3420    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344    2.5924    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9587   -0.1857    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5802   -0.0878    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0199    2.8447    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7759    1.8067    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2747    2.6898   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9951    2.8925   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7293    3.3355    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4483    1.6939    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9055    2.6960    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3955    0.7312    3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2838   -1.2955    2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6657   -0.7422    2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0599   -0.5040    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504   -0.8484   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199   -1.8841    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235   -0.7851    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2470    1.1805    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    0.0511    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113    0.3130   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996    0.9029   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589   -2.0325   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949   -1.2339   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -2.4823   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -1.4846    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.5342   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -1.7597   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -2.2595   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -1.9785   -3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -2.3575   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -3.5869   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -2.3007    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -0.0079    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -0.7840   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -2.1006    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -1.4082    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -5.1651   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993   -3.1570   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -1.1796   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1767   -5.8752   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526   -5.2141   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7550   -5.6333   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0409   -4.6300    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8283    2.9707   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0240    2.1789   -3.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3298    3.0902   -2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3882    0.2977    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0173    2.9813    3.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8446    4.2221    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7160    2.6988    3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7600    5.6126    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0732    3.9256   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 48 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 55 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 70 73  1  0
 68 53  1  0
 65 56  1  0
 65 59  1  0
  1 74  1  0
  1 75  1  0
  1 76  1  0
  2 77  1  0
  2 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  4 82  1  0
  5 83  1  0
  5 84  1  0
  6 85  1  0
  7 86  1  0
  8 87  1  0
  8 88  1  0
  9 89  1  0
 10 90  1  0
 11 91  1  0
 11 92  1  0
 12 93  1  0
 13 94  1  0
 14 95  1  0
 14 96  1  0
 15 97  1  0
 16 98  1  0
 17 99  1  0
 17100  1  0
 18101  1  0
 18102  1  0
 19103  1  0
 19104  1  0
 20105  1  0
 20106  1  0
 21107  1  0
 21108  1  0
 22109  1  0
 23110  1  0
 27111  1  0
 27112  1  0
 28113  1  0
 28114  1  0
 31115  1  0
 32116  1  0
 32117  1  0
 33118  1  0
 33119  1  0
 36120  1  0
 37121  1  6
 38122  1  0
 40123  1  0
 40124  1  0
 40125  1  0
 41126  1  0
 41127  1  0
 41128  1  0
 42129  1  0
 42130  1  0
 46131  1  0
 50132  1  0
 52133  1  0
 52134  1  0
 53135  1  1
 55136  1  1
 57137  1  0
 61138  1  0
 61139  1  0
 63140  1  0
 66141  1  1
 67142  1  0
 68143  1  1
 72144  1  0
 73145  1  0
M  END
Download

PDB for HMDB0060224 (2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.955  39.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.819  19.612   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.279  22.279   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.289  38.655   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.289  37.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.622  36.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.622  34.805   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.956  34.035   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.956  32.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.622  31.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.622  30.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.289  29.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.955  30.185   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.621  29.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.288  30.185   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.288  31.725   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.954  32.495   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.954  34.035   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.288  34.805   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.288  36.345   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.954  37.115   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.620  36.345   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.620  34.805   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.713  34.035   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.713  32.495   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.048  24.795   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.048  23.255   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.381  27.875   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.381  29.415   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.385  21.715   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.383  21.715   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.803  17.007   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.457  21.922   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.719  20.945   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.714  25.565   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.047  31.725   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.125  20.070   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.386  19.094   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.880  19.414   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.715  20.175   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.371  19.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.718  19.444   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.382  20.945   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.156  20.427   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.049  20.945   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      29.778  19.791   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       4.714  27.105   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       7.382  22.485   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      28.210  17.633   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      25.557  17.912   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      26.964  21.602   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      24.687  20.588   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0       3.381  24.795   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.381  32.495   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      23.012  17.687   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.715  18.635   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.048  20.175   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.746  20.324   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.795  17.395   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.806  19.335   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      15.947  20.382   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.487  23.049   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.820  20.382   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.280  23.049   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      18.051  20.945   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.716  20.945   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      22.125  21.572   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      19.735  18.383   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      15.384  22.485   0.000  0.00  0.00           O+0
HETATM   70  P   UNK     0      18.271  18.859   0.000  0.00  0.00           P+0
HETATM   71  P   UNK     0      16.717  21.715   0.000  0.00  0.00           P+0
HETATM   72  P   UNK     0      14.050  21.715   0.000  0.00  0.00           P+0
HETATM   73  S   UNK     0       2.047  30.185   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   45                                                            
CONECT    3   45                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   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   36                                                       
CONECT   26   27   35                                                       
CONECT   27   26   48                                                       
CONECT   28   29   47                                                       
CONECT   29   28   73                                                       
CONECT   30   34   65                                                       
CONECT   31   45   66                                                       
CONECT   32   49   50                                                       
CONECT   33   51   52                                                       
CONECT   34   30   39   67                                                  
CONECT   35   26   47   53                                                  
CONECT   36   25   54   73                                                  
CONECT   37   41   42   51                                                  
CONECT   38   39   44   55                                                  
CONECT   39   34   38   68                                                  
CONECT   40   43   45   56                                                  
CONECT   41   37   46   49                                                  
CONECT   42   37   50   52                                                  
CONECT   43   40   48   57                                                  
CONECT   44   38   52   67                                                  
CONECT   45    2    3   31   40                                             
CONECT   46   41                                                            
CONECT   47   28   35                                                       
CONECT   48   27   43                                                       
CONECT   49   32   41                                                       
CONECT   50   32   42                                                       
CONECT   51   33   37                                                       
CONECT   52   33   42   44                                                  
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   38                                                            
CONECT   56   40                                                            
CONECT   57   43                                                            
CONECT   58   70                                                            
CONECT   59   70                                                            
CONECT   60   70                                                            
CONECT   61   71                                                            
CONECT   62   71                                                            
CONECT   63   72                                                            
CONECT   64   72                                                            
CONECT   65   30   71                                                       
CONECT   66   31   72                                                       
CONECT   67   34   44                                                       
CONECT   68   39   70                                                       
CONECT   69   71   72                                                       
CONECT   70   58   59   60   68                                             
CONECT   71   61   62   65   69                                             
CONECT   72   63   64   66   69                                             
CONECT   73   29   36                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END
Download

3D PDB for HMDB0060224 (2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA)

COMPND    HMDB0060224
HETATM    1  C1  UNL     1      20.550   2.208  -2.234  1.00  0.00           C  
HETATM    2  C2  UNL     1      21.165   1.653  -0.994  1.00  0.00           C  
HETATM    3  C3  UNL     1      20.162   1.183   0.022  1.00  0.00           C  
HETATM    4  C4  UNL     1      19.257   2.311   0.464  1.00  0.00           C  
HETATM    5  C5  UNL     1      18.254   1.807   1.504  1.00  0.00           C  
HETATM    6  C6  UNL     1      17.408   0.735   0.987  1.00  0.00           C  
HETATM    7  C7  UNL     1      16.109   0.757   0.862  1.00  0.00           C  
HETATM    8  C8  UNL     1      15.328   1.975   1.266  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.625   2.422   0.055  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.367   2.532  -0.092  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.306   2.271   0.839  1.00  0.00           C  
HETATM   12  C12 UNL     1      12.475   1.888   2.202  1.00  0.00           C  
HETATM   13  C13 UNL     1      12.155   0.767   2.765  1.00  0.00           C  
HETATM   14  C14 UNL     1      11.551  -0.430   2.231  1.00  0.00           C  
HETATM   15  C15 UNL     1      11.225  -0.561   0.832  1.00  0.00           C  
HETATM   16  C16 UNL     1      10.048  -0.767   0.309  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.819  -0.904   1.077  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.838   0.179   0.629  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.541   0.082  -0.830  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.951  -1.202  -1.288  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.635  -1.514  -0.663  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.624  -0.473  -0.990  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.509  -0.732  -1.651  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.516   0.267  -1.979  1.00  0.00           C  
HETATM   25  O1  UNL     1       2.732   1.449  -1.599  1.00  0.00           O  
HETATM   26  S1  UNL     1       1.028  -0.059  -2.873  1.00  0.00           S  
HETATM   27  C25 UNL     1       0.761  -1.808  -3.199  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.388  -2.497  -1.873  1.00  0.00           C  
HETATM   29  N1  UNL     1      -0.829  -1.883  -1.454  1.00  0.00           N  
HETATM   30  C27 UNL     1      -1.273  -1.625  -0.310  1.00  0.00           C  
HETATM   31  O2  UNL     1      -0.580  -1.928   0.841  1.00  0.00           O  
HETATM   32  C28 UNL     1      -2.614  -0.961  -0.207  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.533  -1.906   0.554  1.00  0.00           C  
HETATM   34  N2  UNL     1      -3.663  -3.128  -0.105  1.00  0.00           N  
HETATM   35  C30 UNL     1      -4.465  -3.670  -0.884  1.00  0.00           C  
HETATM   36  O3  UNL     1      -4.147  -4.999  -1.297  1.00  0.00           O  
HETATM   37  C31 UNL     1      -5.690  -3.023  -1.385  1.00  0.00           C  
HETATM   38  O4  UNL     1      -5.710  -1.700  -1.005  1.00  0.00           O  
HETATM   39  C32 UNL     1      -6.855  -3.804  -0.796  1.00  0.00           C  
HETATM   40  C33 UNL     1      -6.715  -5.238  -1.296  1.00  0.00           C  
HETATM   41  C34 UNL     1      -6.764  -3.860   0.710  1.00  0.00           C  
HETATM   42  C35 UNL     1      -8.187  -3.289  -1.226  1.00  0.00           C  
HETATM   43  O5  UNL     1      -8.420  -1.969  -0.870  1.00  0.00           O  
HETATM   44  P1  UNL     1      -9.938  -1.450  -1.392  1.00  0.00           P  
HETATM   45  O6  UNL     1     -10.098  -1.762  -2.884  1.00  0.00           O  
HETATM   46  O7  UNL     1     -10.022   0.238  -1.239  1.00  0.00           O  
HETATM   47  O8  UNL     1     -11.205  -2.209  -0.612  1.00  0.00           O  
HETATM   48  P2  UNL     1     -11.126  -2.075   1.069  1.00  0.00           P  
HETATM   49  O9  UNL     1     -11.073  -3.501   1.621  1.00  0.00           O  
HETATM   50  O10 UNL     1      -9.692  -1.314   1.563  1.00  0.00           O  
HETATM   51  O11 UNL     1     -12.462  -1.263   1.683  1.00  0.00           O  
HETATM   52  C36 UNL     1     -12.257   0.092   1.803  1.00  0.00           C  
HETATM   53  C37 UNL     1     -13.470   0.808   2.356  1.00  0.00           C  
HETATM   54  O12 UNL     1     -14.565   0.613   1.517  1.00  0.00           O  
HETATM   55  C38 UNL     1     -15.477   1.603   1.792  1.00  0.00           C  
HETATM   56  N3  UNL     1     -16.249   1.928   0.595  1.00  0.00           N  
HETATM   57  C39 UNL     1     -15.821   2.580  -0.499  1.00  0.00           C  
HETATM   58  N4  UNL     1     -16.827   2.685  -1.394  1.00  0.00           N  
HETATM   59  C40 UNL     1     -17.903   2.101  -0.879  1.00  0.00           C  
HETATM   60  C41 UNL     1     -19.183   1.919  -1.352  1.00  0.00           C  
HETATM   61  N5  UNL     1     -19.518   2.422  -2.636  1.00  0.00           N  
HETATM   62  N6  UNL     1     -20.042   1.267  -0.549  1.00  0.00           N  
HETATM   63  C42 UNL     1     -19.656   0.814   0.669  1.00  0.00           C  
HETATM   64  N7  UNL     1     -18.419   0.974   1.158  1.00  0.00           N  
HETATM   65  C43 UNL     1     -17.538   1.623   0.376  1.00  0.00           C  
HETATM   66  C44 UNL     1     -14.723   2.799   2.281  1.00  0.00           C  
HETATM   67  O13 UNL     1     -14.895   3.926   1.477  1.00  0.00           O  
HETATM   68  C45 UNL     1     -13.290   2.320   2.277  1.00  0.00           C  
HETATM   69  O14 UNL     1     -12.721   2.641   1.069  1.00  0.00           O  
HETATM   70  P3  UNL     1     -11.287   3.506   1.213  1.00  0.00           P  
HETATM   71  O15 UNL     1     -10.401   2.917   2.284  1.00  0.00           O  
HETATM   72  O16 UNL     1     -11.574   5.157   1.516  1.00  0.00           O  
HETATM   73  O17 UNL     1     -10.485   3.423  -0.284  1.00  0.00           O  
HETATM   74  H1  UNL     1      19.994   3.168  -2.028  1.00  0.00           H  
HETATM   75  H2  UNL     1      19.878   1.463  -2.675  1.00  0.00           H  
HETATM   76  H3  UNL     1      21.393   2.472  -2.931  1.00  0.00           H  
HETATM   77  H4  UNL     1      21.749   0.741  -1.307  1.00  0.00           H  
HETATM   78  H5  UNL     1      21.928   2.330  -0.549  1.00  0.00           H  
HETATM   79  H6  UNL     1      19.514   0.432  -0.488  1.00  0.00           H  
HETATM   80  H7  UNL     1      20.659   0.685   0.855  1.00  0.00           H  
HETATM   81  H8  UNL     1      18.756   2.697  -0.440  1.00  0.00           H  
HETATM   82  H9  UNL     1      19.855   3.112   0.990  1.00  0.00           H  
HETATM   83  H10 UNL     1      18.930   1.342   2.324  1.00  0.00           H  
HETATM   84  H11 UNL     1      17.734   2.592   2.034  1.00  0.00           H  
HETATM   85  H12 UNL     1      17.959  -0.186   0.674  1.00  0.00           H  
HETATM   86  H13 UNL     1      15.580  -0.088   0.471  1.00  0.00           H  
HETATM   87  H14 UNL     1      16.020   2.845   1.510  1.00  0.00           H  
HETATM   88  H15 UNL     1      14.776   1.807   2.168  1.00  0.00           H  
HETATM   89  H16 UNL     1      15.275   2.690  -0.821  1.00  0.00           H  
HETATM   90  H17 UNL     1      12.995   2.892  -1.120  1.00  0.00           H  
HETATM   91  H18 UNL     1      11.729   3.335   0.849  1.00  0.00           H  
HETATM   92  H19 UNL     1      11.448   1.694   0.369  1.00  0.00           H  
HETATM   93  H20 UNL     1      12.906   2.696   2.880  1.00  0.00           H  
HETATM   94  H21 UNL     1      12.396   0.731   3.873  1.00  0.00           H  
HETATM   95  H22 UNL     1      12.284  -1.295   2.543  1.00  0.00           H  
HETATM   96  H23 UNL     1      10.666  -0.742   2.888  1.00  0.00           H  
HETATM   97  H24 UNL     1      12.060  -0.504   0.094  1.00  0.00           H  
HETATM   98  H25 UNL     1       9.950  -0.848  -0.809  1.00  0.00           H  
HETATM   99  H26 UNL     1       8.320  -1.884   0.824  1.00  0.00           H  
HETATM  100  H27 UNL     1       8.923  -0.785   2.147  1.00  0.00           H  
HETATM  101  H28 UNL     1       8.247   1.181   0.844  1.00  0.00           H  
HETATM  102  H29 UNL     1       6.897   0.051   1.188  1.00  0.00           H  
HETATM  103  H30 UNL     1       8.411   0.313  -1.473  1.00  0.00           H  
HETATM  104  H31 UNL     1       6.800   0.903  -1.061  1.00  0.00           H  
HETATM  105  H32 UNL     1       7.659  -2.032  -1.073  1.00  0.00           H  
HETATM  106  H33 UNL     1       6.795  -1.234  -2.395  1.00  0.00           H  
HETATM  107  H34 UNL     1       5.250  -2.482  -1.027  1.00  0.00           H  
HETATM  108  H35 UNL     1       5.759  -1.485   0.447  1.00  0.00           H  
HETATM  109  H36 UNL     1       4.809   0.534  -0.672  1.00  0.00           H  
HETATM  110  H37 UNL     1       3.347  -1.760  -1.966  1.00  0.00           H  
HETATM  111  H38 UNL     1       1.693  -2.259  -3.605  1.00  0.00           H  
HETATM  112  H39 UNL     1      -0.106  -1.978  -3.866  1.00  0.00           H  
HETATM  113  H40 UNL     1       1.213  -2.358  -1.165  1.00  0.00           H  
HETATM  114  H41 UNL     1       0.233  -3.587  -2.016  1.00  0.00           H  
HETATM  115  H42 UNL     1       0.352  -2.301   0.790  1.00  0.00           H  
HETATM  116  H43 UNL     1      -2.464  -0.008   0.336  1.00  0.00           H  
HETATM  117  H44 UNL     1      -3.050  -0.784  -1.191  1.00  0.00           H  
HETATM  118  H45 UNL     1      -2.973  -2.101   1.533  1.00  0.00           H  
HETATM  119  H46 UNL     1      -4.475  -1.408   0.859  1.00  0.00           H  
HETATM  120  H47 UNL     1      -3.333  -5.165  -1.888  1.00  0.00           H  
HETATM  121  H48 UNL     1      -5.699  -3.157  -2.493  1.00  0.00           H  
HETATM  122  H49 UNL     1      -5.337  -1.180  -1.767  1.00  0.00           H  
HETATM  123  H50 UNL     1      -6.177  -5.875  -0.578  1.00  0.00           H  
HETATM  124  H51 UNL     1      -6.253  -5.214  -2.297  1.00  0.00           H  
HETATM  125  H52 UNL     1      -7.755  -5.633  -1.414  1.00  0.00           H  
HETATM  126  H53 UNL     1      -6.606  -2.873   1.139  1.00  0.00           H  
HETATM  127  H54 UNL     1      -6.041  -4.630   1.049  1.00  0.00           H  
HETATM  128  H55 UNL     1      -7.768  -4.226   1.057  1.00  0.00           H  
HETATM  129  H56 UNL     1      -8.952  -3.887  -0.642  1.00  0.00           H  
HETATM  130  H57 UNL     1      -8.317  -3.391  -2.307  1.00  0.00           H  
HETATM  131  H58 UNL     1      -9.412   0.638  -1.918  1.00  0.00           H  
HETATM  132  H59 UNL     1      -9.143  -1.889   2.166  1.00  0.00           H  
HETATM  133  H60 UNL     1     -11.984   0.575   0.841  1.00  0.00           H  
HETATM  134  H61 UNL     1     -11.420   0.260   2.510  1.00  0.00           H  
HETATM  135  H62 UNL     1     -13.682   0.539   3.400  1.00  0.00           H  
HETATM  136  H63 UNL     1     -16.180   1.199   2.561  1.00  0.00           H  
HETATM  137  H64 UNL     1     -14.828   2.971  -0.658  1.00  0.00           H  
HETATM  138  H65 UNL     1     -19.024   2.179  -3.505  1.00  0.00           H  
HETATM  139  H66 UNL     1     -20.330   3.090  -2.695  1.00  0.00           H  
HETATM  140  H67 UNL     1     -20.388   0.298   1.271  1.00  0.00           H  
HETATM  141  H68 UNL     1     -15.017   2.981   3.329  1.00  0.00           H  
HETATM  142  H69 UNL     1     -15.845   4.222   1.598  1.00  0.00           H  
HETATM  143  H70 UNL     1     -12.716   2.699   3.148  1.00  0.00           H  
HETATM  144  H71 UNL     1     -11.760   5.613   0.636  1.00  0.00           H  
HETATM  145  H72 UNL     1     -11.073   3.926  -0.930  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7    7   85
CONECT    7    8   86
CONECT    8    9   87   88
CONECT    9   10   10   89
CONECT   10   11   90
CONECT   11   12   91   92
CONECT   12   13   13   93
CONECT   13   14   94
CONECT   14   15   95   96
CONECT   15   16   16   97
CONECT   16   17   98
CONECT   17   18   99  100
CONECT   18   19  101  102
CONECT   19   20  103  104
CONECT   20   21  105  106
CONECT   21   22  107  108
CONECT   22   23   23  109
CONECT   23   24  110
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28  111  112
CONECT   28   29  113  114
CONECT   29   30   30
CONECT   30   31   32
CONECT   31  115
CONECT   32   33  116  117
CONECT   33   34  118  119
CONECT   34   35   35
CONECT   35   36   37
CONECT   36  120
CONECT   37   38   39  121
CONECT   38  122
CONECT   39   40   41   42
CONECT   40  123  124  125
CONECT   41  126  127  128
CONECT   42   43  129  130
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  131
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  132
CONECT   51   52
CONECT   52   53  133  134
CONECT   53   54   68  135
CONECT   54   55
CONECT   55   56   66  136
CONECT   56   57   65
CONECT   57   58   58  137
CONECT   58   59
CONECT   59   60   60   65
CONECT   60   61   62
CONECT   61  138  139
CONECT   62   63   63
CONECT   63   64  140
CONECT   64   65   65
CONECT   66   67   68  141
CONECT   67  142
CONECT   68   69  143
CONECT   69   70
CONECT   70   71   71   72   73
CONECT   72  144
CONECT   73  145
END
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SMILES for HMDB0060224 (2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA)

CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12
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INCHI for HMDB0060224 (2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA)

InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38+,39+,40-,44-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H72N7O17P3S
Average Molecular Weight1108.076
Monoisotopic Molecular Weight1107.391824139
IUPAC Name(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,9Z,12Z,15Z,18Z)-tetracosa-2,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
Traditional Name(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,9Z,12Z,15Z,18Z)-tetracosa-2,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12
InChI Identifier
InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38+,39+,40-,44-/m0/s1
InChI KeyAVRCOFDAWHWKMB-FVOMHKOJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain 2-enoyl 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
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Pyrimidine
  • Phosphoric acid ester
  • Imidolactam
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Amino acid or derivatives
  • Carbothioic s-ester
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Carbonyl group
  • Alcohol
  • Organosulfur compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.043 g/LALOGPS
logP4.54ALOGPS
logP2.25ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.93ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity280.06 m³·mol⁻¹ChemAxon
Polarizability110.16 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-2H]-314.26430932474
DeepCCS[M+Na]+287.97230932474
AllCCS[M+H]+315.132859911
AllCCS[M+H-H2O]+315.532859911
AllCCS[M+NH4]+314.732859911
AllCCS[M+Na]+314.532859911
AllCCS[M-H]-330.732859911
AllCCS[M+Na-2H]-336.932859911
AllCCS[M+HCOO]-343.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA 10V, Positive-QTOFsplash10-000i-3801900200-ea26a32cf2de99bfe5f32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA 20V, Positive-QTOFsplash10-000i-2901802000-4a790fd200d2abc816a22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA 40V, Positive-QTOFsplash10-000i-2900400000-30ef0d2e308b60bd5e372017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA 10V, Negative-QTOFsplash10-053i-5904241500-c75a529b9a2d6e9bbe052017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA 20V, Negative-QTOFsplash10-001r-4902120100-5b5db59125c15337eef52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-trans-9,12,15,18-all-cis-Tetracosapentaenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-b43d11239a179181317e2017-10-06Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769898
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. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.