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Showing metabocard for 3-oxo-docosapentaenoyl-CoA (HMDB0304149)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:35:09 UTC
Update Date2021-09-24 07:35:09 UTC
HMDB IDHMDB0304149
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-oxo-docosapentaenoyl-CoA
Description3-oxo-docosapentaenoyl-coa is a member of the class of compounds known as very-long-chain 3-oxoacyl coas. Very-long-chain 3-oxoacyl coas are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 22 carbon atoms or more. 3-oxo-docosapentaenoyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 3-oxo-docosapentaenoyl-coa can be found in a number of food items such as ginger, loquat, pepper (c. frutescens), and oval-leaf huckleberry, which makes 3-oxo-docosapentaenoyl-coa a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304149 (3-oxo-docosapentaenoyl-CoA)


  Mrv1533005141521402D          

 72 74  0  0  0  0            999 V2000
   12.7580  -12.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0436  -12.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3291  -12.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146  -12.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001  -12.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001  -13.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857  -14.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857  -15.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001  -15.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001  -16.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146  -16.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3291  -16.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0436  -16.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7580  -16.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7580  -15.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725  -15.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1870  -13.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6159  -13.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6159  -12.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0449  -12.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4738  -13.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9027  -13.8023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6172  -15.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 43 72  1  0  0  0  0
M  CHG  4  54  -1  56  -1  71  -1  72  -1
M  END
Download

3D MOL for HMDB0304149 (3-oxo-docosapentaenoyl-CoA)

HMDB0304149
     RDKit          3D
3-oxo-docosapentaenoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
   20.2617   -1.3874   -1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2629   -0.3373   -2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9328   -0.6873   -1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7615   -1.7858   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3989   -2.1326   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3989   -1.1369   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6880   -0.4299   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7902   -0.5335    1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1804    0.7626    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014    1.4506    2.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2102    1.0578    3.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1513    2.0476    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0787    1.7823    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6540    0.5200    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328    0.6405    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    0.3665   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617    0.4715   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513    1.4495   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    1.3645   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    1.6544   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    2.2415    0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.2286    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    1.4833    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    2.0403    2.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    1.1014    3.3614 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    0.4756    2.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.5429    2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.9257   -2.2835   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0249   -2.5721    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.9916   -4.4115    1.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8629   -3.4740    2.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8596   -2.5945    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9427   -1.7134    0.9826 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0037   -1.6543    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8807    1.5614   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7145    1.3850    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6178    2.2905   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3168    3.3140   -1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2246    4.8225   -0.7945 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.6876    4.8468    0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6069    5.3253   -0.8089 O   0  0  0  0  0  1  0  0  0  0  0  0
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   19.9644   -2.3778   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5729   -2.4504   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60129  1  0
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 65132  1  0
 66133  1  0
 67134  1  0
M  CHG  4  45  -1  49  -1  71  -1  72  -1
M  END
Download

3D SDF for HMDB0304149 (3-oxo-docosapentaenoyl-CoA)


  Mrv1533005141521402D          

 72 74  0  0  0  0            999 V2000
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 61 70  1  0  0  0  0
 46 71  1  0  0  0  0
 43 72  1  0  0  0  0
M  CHG  4  54  -1  56  -1  71  -1  72  -1
M  END
> <DATABASE_ID>
HMDB0304149

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4

> <INCHI_KEY>
SLYKKQSPRFJDAF-UHFFFAOYSA-J

> <FORMULA>
C43H62N7O18P3S

> <MOLECULAR_WEIGHT>
1089.98

> <EXACT_MASS>
1089.310684672

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
106.0921477020466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodocosa-7,10,13,16,19-pentaenoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
0.7456932295723748

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.903553262419916

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207410937470749

> <JCHEM_PKA_STRONGEST_BASIC>
4.945896704071619

> <JCHEM_POLAR_SURFACE_AREA>
392.0199999999999

> <JCHEM_REFRACTIVITY>
266.04330000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodocosa-7,10,13,16,19-pentaenoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304149 (3-oxo-docosapentaenoyl-CoA)

HMDB0304149
     RDKit          3D
3-oxo-docosapentaenoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
   20.2617   -1.3874   -1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2629   -0.3373   -2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9328   -0.6873   -1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7615   -1.7858   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3989   -2.1326   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3989   -1.1369   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6880   -0.4299   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7902   -0.5335    1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1804    0.7626    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014    1.4506    2.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2102    1.0578    3.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1513    2.0476    3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0787    1.7823    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6540    0.5200    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328    0.6405    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    0.3665   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617    0.4715   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513    1.4495   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    1.3645   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    1.6544   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    2.2415    0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.2286    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    1.4833    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    2.0403    2.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    1.1014    3.3614 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    0.4756    2.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.5429    2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.0119    1.7942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -0.0375    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -0.5381    0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -0.5190    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.4954   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -1.9358   -0.8147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751   -1.0408   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879    0.2011   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -1.5075   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646   -2.9087   -1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327   -1.0470   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    0.4709   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979   -1.6642    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731   -1.3990   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5162   -0.7262   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1427   -1.0317   -2.1082 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.3764   -2.5159   -2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1380   -0.3821   -0.8740 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.5077   -0.3007   -3.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7388    0.8337   -3.3706 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.1133    2.2243   -3.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6421    0.8481   -4.8105 O   0  0  0  0  0  1  0  0  0  0  0  0
  -11.7035    0.5196   -2.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6744    1.5130   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5596    1.2304   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1596    0.0056   -0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4291    0.1996   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2830   -0.8628   -0.9199 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4793   -1.2631   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9257   -2.2835   -0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0249   -2.5721    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9502   -3.4755    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9916   -4.4115    1.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8629   -3.4740    2.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8596   -2.5945    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9427   -1.7134    0.9826 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0037   -1.6543    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8807    1.5614   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7145    1.3850    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6178    2.2905   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3168    3.3140   -1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2246    4.8225   -0.7945 P   0  0  0  0  0  5  0  0  0  0  0  0
  -14.6876    4.8468    0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0956    5.9778   -1.7123 O   0  0  0  0  0  1  0  0  0  0  0  0
  -12.6069    5.3253   -0.8089 O   0  0  0  0  0  1  0  0  0  0  0  0
   20.3260   -1.4534   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9644   -2.3778   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2387   -1.0650   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5806    0.6183   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2395   -0.1926   -3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0819   -0.0417   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5729   -2.4504   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1146   -3.1103   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5275   -2.3496    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2297   -0.9676   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9426    0.3123   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4994   -1.3203    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7727   -0.8409    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1479    1.1801    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9466    2.4280    3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9083    0.0712    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3635    1.0340    4.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    3.0597    3.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3727    2.6313    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6876    0.2344    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3689   -0.2941    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2611    0.9462   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    0.0240    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -0.5530   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    0.5318   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    1.3255   -3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    2.4653   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    0.3730   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491    2.0868   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    0.1052    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    1.6260    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -0.4196    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283    0.0797    3.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.9875    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    2.4036    2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    1.4063    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -1.0221    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    0.3685    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -2.3839   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.0296   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   -2.9456   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662   -1.2245   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -3.2151   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6552    0.9857   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6130    0.7482    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    0.7934    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -1.8219    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048   -1.0261    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -2.6449    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8535   -1.1575    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2763   -2.4775   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3091    1.5029   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1562    2.4871   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9176    1.2003    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4800    0.1655   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9736   -0.8016   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9384   -5.3572    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8107   -4.1516    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9871   -2.5854    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4669    2.0650   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2703    0.8989    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7076    2.6565    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
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 28 29  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
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 38 39  1  0
 38 40  1  0
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 41 42  1  0
 42 43  1  0
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 43 46  1  0
 46 47  1  0
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 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 54 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
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 69 71  1  0
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 64 58  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  2 76  1  0
  2 77  1  0
  3 78  1  0
  4 79  1  0
  5 80  1  0
  5 81  1  0
  6 82  1  0
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  8 84  1  0
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  9 86  1  0
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 12 90  1  0
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 15 94  1  0
 16 95  1  0
 17 96  1  0
 17 97  1  0
 18 98  1  0
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 19101  1  0
 22102  1  0
 22103  1  0
 26104  1  0
 26105  1  0
 27106  1  0
 27107  1  0
 28108  1  0
 31109  1  0
 31110  1  0
 32111  1  0
 32112  1  0
 33113  1  0
 36114  1  0
 37115  1  0
 39116  1  0
 39117  1  0
 39118  1  0
 40119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 41123  1  0
 51124  1  0
 51125  1  0
 52126  1  0
 54127  1  0
 56128  1  0
 60129  1  0
 60130  1  0
 62131  1  0
 65132  1  0
 66133  1  0
 67134  1  0
M  CHG  4  45  -1  49  -1  71  -1  72  -1
M  END
Download

PDB for HMDB0304149 (3-oxo-docosapentaenoyl-CoA)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      23.815 -24.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.481 -23.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.148 -24.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814 -23.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.480 -24.224   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.480 -25.764   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.147 -26.534   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.147 -28.074   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.480 -28.844   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.480 -30.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.814 -31.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.148 -30.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.481 -31.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.815 -30.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.815 -28.844   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.149 -28.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.149 -26.534   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.482 -25.764   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.816 -26.534   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.150 -25.764   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.150 -24.224   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      30.483 -26.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.817 -25.764   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      31.817 -24.224   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      33.151 -26.534   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      34.484 -25.764   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.818 -26.534   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      37.152 -25.764   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      38.485 -26.534   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      38.485 -28.074   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      39.819 -25.764   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      41.153 -26.534   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      42.486 -25.764   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      43.820 -26.534   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      43.820 -28.074   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      45.154 -25.764   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      45.154 -24.224   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      46.488 -26.534   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.718 -27.868   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      47.258 -25.201   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      47.821 -27.304   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      49.155 -26.534   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      50.489 -27.304   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      49.719 -28.638   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      51.822 -28.074   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0      53.156 -27.304   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0      53.926 -28.638   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      54.490 -26.534   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      55.823 -27.304   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      57.157 -26.534   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      57.318 -25.003   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      56.173 -23.972   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0      56.494 -22.466   0.000  0.00  0.00           P+0
HETATM   54  O   UNK     0      58.000 -22.786   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0      54.987 -22.146   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      56.814 -20.960   0.000  0.00  0.00           O-1
HETATM   57  C   UNK     0      58.824 -24.682   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      59.451 -23.276   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      59.594 -26.016   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      58.564 -27.161   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0      61.126 -26.177   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      61.896 -27.511   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      63.402 -27.191   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      64.433 -28.335   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      65.939 -28.015   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      63.957 -29.800   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      62.450 -30.120   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      61.420 -28.975   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      63.563 -25.659   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      62.156 -25.033   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      52.386 -25.971   0.000  0.00  0.00           O-1
HETATM   72  O   UNK     0      51.259 -25.971   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   72                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48   71                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   60                                                  
CONECT   51   50   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53                                                            
CONECT   57   51   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59   50                                                       
CONECT   61   59   62   70                                                  
CONECT   62   61   63   68                                                  
CONECT   63   62   64   69                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   62                                                       
CONECT   69   63   70                                                       
CONECT   70   69   61                                                       
CONECT   71   46                                                            
CONECT   72   43                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END
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3D PDB for HMDB0304149 (3-oxo-docosapentaenoyl-CoA)

COMPND    HMDB0304149
HETATM    1  C1  UNL     1      20.262  -1.387  -1.935  1.00  0.00           C  
HETATM    2  C2  UNL     1      19.263  -0.337  -2.323  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.933  -0.687  -1.788  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.761  -1.786  -1.086  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.399  -2.133  -0.545  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.399  -1.137  -0.897  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.688  -0.430  -0.085  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.790  -0.534   1.400  1.00  0.00           C  
HETATM    9  C9  UNL     1      15.180   0.763   1.965  1.00  0.00           C  
HETATM   10  C10 UNL     1      14.501   1.451   2.825  1.00  0.00           C  
HETATM   11  C11 UNL     1      13.210   1.058   3.398  1.00  0.00           C  
HETATM   12  C12 UNL     1      12.151   2.048   3.100  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.079   1.782   2.439  1.00  0.00           C  
HETATM   14  C14 UNL     1      10.654   0.520   1.846  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.433   0.641   0.366  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.232   0.366  -0.109  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.962   0.472  -1.543  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.951   1.449  -2.006  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.580   1.365  -1.459  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.404   1.654  -0.042  1.00  0.00           C  
HETATM   21  O1  UNL     1       7.261   2.242   0.582  1.00  0.00           O  
HETATM   22  C21 UNL     1       5.165   1.229   0.665  1.00  0.00           C  
HETATM   23  C22 UNL     1       5.255   1.483   2.121  1.00  0.00           C  
HETATM   24  O2  UNL     1       6.302   2.040   2.489  1.00  0.00           O  
HETATM   25  S1  UNL     1       4.089   1.101   3.361  1.00  0.00           S  
HETATM   26  C23 UNL     1       2.506   0.476   2.831  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.692   1.543   2.172  1.00  0.00           C  
HETATM   28  N1  UNL     1       0.411   1.012   1.794  1.00  0.00           N  
HETATM   29  C25 UNL     1       0.291  -0.037   0.861  1.00  0.00           C  
HETATM   30  O3  UNL     1       1.298  -0.538   0.320  1.00  0.00           O  
HETATM   31  C26 UNL     1      -1.089  -0.519   0.551  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.089  -1.495  -0.582  1.00  0.00           C  
HETATM   33  N2  UNL     1      -2.452  -1.936  -0.815  1.00  0.00           N  
HETATM   34  C28 UNL     1      -3.475  -1.041  -1.141  1.00  0.00           C  
HETATM   35  O4  UNL     1      -3.288   0.201  -1.259  1.00  0.00           O  
HETATM   36  C29 UNL     1      -4.874  -1.507  -1.370  1.00  0.00           C  
HETATM   37  O5  UNL     1      -4.865  -2.909  -1.286  1.00  0.00           O  
HETATM   38  C30 UNL     1      -5.733  -1.047  -0.204  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.708   0.471  -0.079  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.298  -1.664   1.082  1.00  0.00           C  
HETATM   41  C33 UNL     1      -7.173  -1.399  -0.533  1.00  0.00           C  
HETATM   42  O6  UNL     1      -7.516  -0.726  -1.714  1.00  0.00           O  
HETATM   43  P1  UNL     1      -9.143  -1.032  -2.108  1.00  0.00           P  
HETATM   44  O7  UNL     1      -9.376  -2.516  -2.105  1.00  0.00           O  
HETATM   45  O8  UNL     1     -10.138  -0.382  -0.874  1.00  0.00           O1-
HETATM   46  O9  UNL     1      -9.508  -0.301  -3.577  1.00  0.00           O  
HETATM   47  P2  UNL     1     -10.739   0.834  -3.371  1.00  0.00           P  
HETATM   48  O10 UNL     1     -10.113   2.224  -3.261  1.00  0.00           O  
HETATM   49  O11 UNL     1     -11.642   0.848  -4.811  1.00  0.00           O1-
HETATM   50  O12 UNL     1     -11.704   0.520  -2.044  1.00  0.00           O  
HETATM   51  C34 UNL     1     -12.674   1.513  -1.963  1.00  0.00           C  
HETATM   52  C35 UNL     1     -13.560   1.230  -0.759  1.00  0.00           C  
HETATM   53  O13 UNL     1     -14.160   0.006  -0.906  1.00  0.00           O  
HETATM   54  C36 UNL     1     -15.429   0.200  -1.400  1.00  0.00           C  
HETATM   55  N3  UNL     1     -16.283  -0.863  -0.920  1.00  0.00           N  
HETATM   56  C37 UNL     1     -17.479  -1.263  -1.392  1.00  0.00           C  
HETATM   57  N4  UNL     1     -17.926  -2.284  -0.646  1.00  0.00           N  
HETATM   58  C38 UNL     1     -17.025  -2.572   0.333  1.00  0.00           C  
HETATM   59  C39 UNL     1     -16.950  -3.476   1.345  1.00  0.00           C  
HETATM   60  N5  UNL     1     -17.992  -4.411   1.559  1.00  0.00           N  
HETATM   61  N6  UNL     1     -15.863  -3.474   2.156  1.00  0.00           N  
HETATM   62  C40 UNL     1     -14.860  -2.595   1.976  1.00  0.00           C  
HETATM   63  N7  UNL     1     -14.943  -1.713   0.983  1.00  0.00           N  
HETATM   64  C41 UNL     1     -16.004  -1.654   0.127  1.00  0.00           C  
HETATM   65  C42 UNL     1     -15.881   1.561  -0.964  1.00  0.00           C  
HETATM   66  O14 UNL     1     -16.715   1.385   0.154  1.00  0.00           O  
HETATM   67  C43 UNL     1     -14.618   2.291  -0.597  1.00  0.00           C  
HETATM   68  O15 UNL     1     -14.317   3.314  -1.490  1.00  0.00           O  
HETATM   69  P3  UNL     1     -14.225   4.823  -0.794  1.00  0.00           P  
HETATM   70  O16 UNL     1     -14.688   4.847   0.638  1.00  0.00           O  
HETATM   71  O17 UNL     1     -15.096   5.978  -1.712  1.00  0.00           O1-
HETATM   72  O18 UNL     1     -12.607   5.325  -0.809  1.00  0.00           O1-
HETATM   73  H1  UNL     1      20.326  -1.453  -0.832  1.00  0.00           H  
HETATM   74  H2  UNL     1      19.964  -2.378  -2.336  1.00  0.00           H  
HETATM   75  H3  UNL     1      21.239  -1.065  -2.368  1.00  0.00           H  
HETATM   76  H4  UNL     1      19.581   0.618  -1.815  1.00  0.00           H  
HETATM   77  H5  UNL     1      19.239  -0.193  -3.431  1.00  0.00           H  
HETATM   78  H6  UNL     1      17.082  -0.042  -1.969  1.00  0.00           H  
HETATM   79  H7  UNL     1      18.573  -2.450  -0.883  1.00  0.00           H  
HETATM   80  H8  UNL     1      16.115  -3.110  -1.056  1.00  0.00           H  
HETATM   81  H9  UNL     1      16.528  -2.350   0.519  1.00  0.00           H  
HETATM   82  H10 UNL     1      15.230  -0.968  -1.980  1.00  0.00           H  
HETATM   83  H11 UNL     1      13.943   0.312  -0.424  1.00  0.00           H  
HETATM   84  H12 UNL     1      15.499  -1.320   1.736  1.00  0.00           H  
HETATM   85  H13 UNL     1      13.773  -0.841   1.738  1.00  0.00           H  
HETATM   86  H14 UNL     1      16.148   1.180   1.616  1.00  0.00           H  
HETATM   87  H15 UNL     1      14.947   2.428   3.156  1.00  0.00           H  
HETATM   88  H16 UNL     1      12.908   0.071   3.082  1.00  0.00           H  
HETATM   89  H17 UNL     1      13.364   1.034   4.535  1.00  0.00           H  
HETATM   90  H18 UNL     1      12.353   3.060   3.497  1.00  0.00           H  
HETATM   91  H19 UNL     1      10.373   2.631   2.298  1.00  0.00           H  
HETATM   92  H20 UNL     1       9.688   0.234   2.350  1.00  0.00           H  
HETATM   93  H21 UNL     1      11.369  -0.294   2.004  1.00  0.00           H  
HETATM   94  H22 UNL     1      11.261   0.946  -0.262  1.00  0.00           H  
HETATM   95  H23 UNL     1       8.468   0.024   0.569  1.00  0.00           H  
HETATM   96  H24 UNL     1       8.565  -0.553  -1.850  1.00  0.00           H  
HETATM   97  H25 UNL     1       9.914   0.532  -2.147  1.00  0.00           H  
HETATM   98  H26 UNL     1       7.859   1.326  -3.127  1.00  0.00           H  
HETATM   99  H27 UNL     1       8.392   2.465  -1.878  1.00  0.00           H  
HETATM  100  H28 UNL     1       6.089   0.373  -1.658  1.00  0.00           H  
HETATM  101  H29 UNL     1       5.949   2.087  -2.051  1.00  0.00           H  
HETATM  102  H30 UNL     1       5.068   0.105   0.567  1.00  0.00           H  
HETATM  103  H31 UNL     1       4.260   1.626   0.200  1.00  0.00           H  
HETATM  104  H32 UNL     1       2.646  -0.420   2.188  1.00  0.00           H  
HETATM  105  H33 UNL     1       1.928   0.080   3.718  1.00  0.00           H  
HETATM  106  H34 UNL     1       2.236   1.988   1.314  1.00  0.00           H  
HETATM  107  H35 UNL     1       1.496   2.404   2.882  1.00  0.00           H  
HETATM  108  H36 UNL     1      -0.481   1.406   2.218  1.00  0.00           H  
HETATM  109  H37 UNL     1      -1.504  -1.022   1.475  1.00  0.00           H  
HETATM  110  H38 UNL     1      -1.725   0.369   0.415  1.00  0.00           H  
HETATM  111  H39 UNL     1      -0.492  -2.384  -0.303  1.00  0.00           H  
HETATM  112  H40 UNL     1      -0.671  -1.030  -1.513  1.00  0.00           H  
HETATM  113  H41 UNL     1      -2.665  -2.946  -0.737  1.00  0.00           H  
HETATM  114  H42 UNL     1      -5.266  -1.224  -2.351  1.00  0.00           H  
HETATM  115  H43 UNL     1      -4.703  -3.215  -0.366  1.00  0.00           H  
HETATM  116  H44 UNL     1      -5.655   0.986  -1.038  1.00  0.00           H  
HETATM  117  H45 UNL     1      -6.613   0.748   0.504  1.00  0.00           H  
HETATM  118  H46 UNL     1      -4.830   0.793   0.544  1.00  0.00           H  
HETATM  119  H47 UNL     1      -4.187  -1.822   1.090  1.00  0.00           H  
HETATM  120  H48 UNL     1      -5.505  -1.026   1.975  1.00  0.00           H  
HETATM  121  H49 UNL     1      -5.814  -2.645   1.245  1.00  0.00           H  
HETATM  122  H50 UNL     1      -7.853  -1.157   0.302  1.00  0.00           H  
HETATM  123  H51 UNL     1      -7.276  -2.477  -0.750  1.00  0.00           H  
HETATM  124  H52 UNL     1     -13.309   1.503  -2.872  1.00  0.00           H  
HETATM  125  H53 UNL     1     -12.156   2.487  -1.833  1.00  0.00           H  
HETATM  126  H54 UNL     1     -12.918   1.200   0.158  1.00  0.00           H  
HETATM  127  H55 UNL     1     -15.480   0.166  -2.516  1.00  0.00           H  
HETATM  128  H56 UNL     1     -17.974  -0.802  -2.251  1.00  0.00           H  
HETATM  129  H57 UNL     1     -17.938  -5.357   1.137  1.00  0.00           H  
HETATM  130  H58 UNL     1     -18.811  -4.152   2.137  1.00  0.00           H  
HETATM  131  H59 UNL     1     -13.987  -2.585   2.616  1.00  0.00           H  
HETATM  132  H60 UNL     1     -16.467   2.065  -1.741  1.00  0.00           H  
HETATM  133  H61 UNL     1     -16.270   0.899   0.873  1.00  0.00           H  
HETATM  134  H62 UNL     1     -14.708   2.657   0.446  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   76   77
CONECT    3    4    4   78
CONECT    4    5   79
CONECT    5    6   80   81
CONECT    6    7    7   82
CONECT    7    8   83
CONECT    8    9   84   85
CONECT    9   10   10   86
CONECT   10   11   87
CONECT   11   12   88   89
CONECT   12   13   13   90
CONECT   13   14   91
CONECT   14   15   92   93
CONECT   15   16   16   94
CONECT   16   17   95
CONECT   17   18   96   97
CONECT   18   19   98   99
CONECT   19   20  100  101
CONECT   20   21   21   22
CONECT   22   23  102  103
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  104  105
CONECT   27   28  106  107
CONECT   28   29  108
CONECT   29   30   30   31
CONECT   31   32  109  110
CONECT   32   33  111  112
CONECT   33   34  113
CONECT   34   35   35   36
CONECT   36   37   38  114
CONECT   37  115
CONECT   38   39   40   41
CONECT   39  116  117  118
CONECT   40  119  120  121
CONECT   41   42  122  123
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   50   51
CONECT   51   52  124  125
CONECT   52   53   67  126
CONECT   53   54
CONECT   54   55   65  127
CONECT   55   56   64
CONECT   56   57   57  128
CONECT   57   58
CONECT   58   59   59   64
CONECT   59   60   61
CONECT   60  129  130
CONECT   61   62   62
CONECT   62   63  131
CONECT   63   64   64
CONECT   65   66   67  132
CONECT   66  133
CONECT   67   68  134
CONECT   68   69
CONECT   69   70   70   71   72
END
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SMILES for HMDB0304149 (3-oxo-docosapentaenoyl-CoA)

CCC=CCC=CCC=CCC=CCC=CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0304149 (3-oxo-docosapentaenoyl-CoA)

InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC43H62N7O18P3S
Average Molecular Weight1089.98
Monoisotopic Molecular Weight1089.310684672
IUPAC Name3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodocosa-7,10,13,16,19-pentaenoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
Traditional Name3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodocosa-7,10,13,16,19-pentaenoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
CAS Registry NumberNot Available
SMILES
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4
InChI KeySLYKKQSPRFJDAF-UHFFFAOYSA-J
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very-long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 22 carbon atoms or more.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery-long-chain 3-oxoacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Alkyl phosphate
  • N-acyl-amine
  • 1,3-dicarbonyl compound
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Monosaccharide
  • Imidolactam
  • Phosphoric acid ester
  • Fatty amide
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Carboxamide group
  • Ketone
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Oxacycle
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Primary amine
  • Organic oxide
  • Amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP3.96ALOGPS
logP0.75ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area392.02 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity266.04 m³·mol⁻¹ChemAxon
Polarizability106.09 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
AllCCS[M+H]+304.62532859911
AllCCS[M+H-H2O]+305.10632859911
AllCCS[M+Na]+303.99932859911
AllCCS[M+NH4]+304.14432859911
AllCCS[M-H]-336.38232859911
AllCCS[M+Na-2H]-342.49432859911
AllCCS[M+HCOO]-349.10232859911
DeepCCS[M+H]+280.45930932474
DeepCCS[M-H]-278.73530932474
DeepCCS[M-2H]-312.76830932474
DeepCCS[M+Na]+286.68930932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030455
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78120390
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 ReferencesNot Available