Hmdb loader

Showing metabocard for Henicosanoyl-CoA (HMDB0301369)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-21 23:20:30 UTC
Update Date2021-10-01 16:54:19 UTC
HMDB IDHMDB0301369
Secondary Accession NumbersNone
Metabolite Identification
Common NameHenicosanoyl-CoA
Description
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301369 (Henicosanoyl-CoA)

  Mrv1652310101721192D          

 70 72  0  0  0  0            999 V2000
    3.0138   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2730   29.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6230   29.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1585   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8730   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3020   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0164   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7309   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4454   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1598   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8743   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5888   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5901   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3046   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4467   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7322   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5914   33.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4480   29.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1221   36.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8756   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3033   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0190   28.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8489   36.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0090   35.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6741   37.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5346   35.8661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8756   27.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4320   34.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2311   32.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0177   27.9329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
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 70 26  1  0  0  0  0
 70 33  1  0  0  0  0
M  END
Download

3D MOL for HMDB0301369 (Henicosanoyl-CoA)

HMDB0301369
     RDKit          3D
Henicosanoyl-CoA
146148  0  0  0  0  0  0  0  0999 V2000
   19.8708    2.0605    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9498    2.4465    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6993    1.5345    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1097    0.1327    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1338   -0.9502    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1801   -1.2441    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1763   -0.2223    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2339   -0.7258   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4816   -1.9415   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5246   -2.4482   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4856   -1.5495   -2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585   -0.9473   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    0.0198   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8521    0.6018    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    1.4410    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    0.9268   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -0.2785   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586   -0.7702   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035   -1.9776   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.7459    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -0.7492    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.2456   -0.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -0.2254    1.5118 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.8926    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    0.0606    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5217   -0.4914   -1.5809 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.8004   -2.3145   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0064   -2.9812   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0154   -4.4015   -1.8374 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1470   -2.2614   -1.7049 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1330   -0.9145   -1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9484   -0.2799   -1.5758 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6994    3.0245   -0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8058    1.5000    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9151    0.2063    1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2467    0.1554    2.8768 P   0  0  0  0  0  5  0  0  0  0  0  0
  -15.6086   -0.4548    3.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0992   -0.8748    3.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0978    1.7062    3.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5701    2.9246   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2447    1.9659   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4387    1.1311    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4184    2.3830    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5722    3.4701    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0119    1.8707    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2981    1.7250    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8415    0.1073    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8236   -0.1316    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6629   -1.9313    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5371   -0.7482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6499   -2.2293    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7469   -1.5352   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4716   -0.0154    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5568    0.7193   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8889   -1.0140   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6543    0.1290   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1207   -2.0039    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1024   -2.8363   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0301369 (Henicosanoyl-CoA)

  Mrv1652310101721192D          

 70 72  0  0  0  0            999 V2000
    3.0138   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2730   29.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6230   29.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441   27.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3033   28.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4480   29.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1611   28.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6741   37.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8756   27.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4320   34.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3374   31.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6180   32.4258    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1624   31.2329    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.0177   27.9329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0301369

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C42H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(51)70-26-25-44-32(50)23-24-45-40(54)37(53)42(2,3)28-63-69(60,61)66-68(58,59)62-27-31-36(65-67(55,56)57)35(52)41(64-31)49-30-48-34-38(43)46-29-47-39(34)49/h29-31,35-37,41,52-53H,4-28H2,1-3H3,(H,44,50)(H,45,54)(H,58,59)(H,60,61)(H2,43,46,47)(H2,55,56,57)

> <INCHI_KEY>
XMBMBMSJLOFTBI-UHFFFAOYSA-N

> <FORMULA>
C42H76N7O17P3S

> <MOLECULAR_WEIGHT>
1076.08

> <EXACT_MASS>
1075.423126183

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
111.20788563972829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(henicosanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.083423411306236

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8864429258961048

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.819156882648989

> <JCHEM_PKA_STRONGEST_BASIC>
6.4312931947409675

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
260.6963000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(henicosanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301369 (Henicosanoyl-CoA)

HMDB0301369
     RDKit          3D
Henicosanoyl-CoA
146148  0  0  0  0  0  0  0  0999 V2000
   19.8708    2.0605    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9498    2.4465    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6993    1.5345    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1097    0.1327    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1338   -0.9502    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1801   -1.2441    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1763   -0.2223    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2339   -0.7258   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4816   -1.9415   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5246   -2.4482   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4856   -1.5495   -2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585   -0.9473   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    0.0198   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8521    0.6018    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    1.4410    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    0.9268   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -0.2785   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586   -0.7702   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035   -1.9776   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.7459    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -0.7492    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.2456   -0.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -0.2254    1.5118 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.8926    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    0.0606    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.8583   -0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.1224    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.9517   -0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.6337    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -0.5557    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -0.2379    0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -1.2036   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -2.5097    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -1.0181   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -1.5841   -2.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822    0.3932   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1085    0.3059   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034    1.2209   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3378    0.8943    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8061    2.1989    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3340    2.8390    1.6324 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2706    3.8511    2.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7644    3.7272    1.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5318    1.7539    2.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    0.9744    2.9330 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.4946    1.0370    4.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8118   -0.6930    2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1987    1.6503    1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4105    0.9383    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4947    1.5671   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7273    0.8780   -1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0631    0.8816   -1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5217   -0.4914   -1.5809 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7461   -1.5880   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5071   -2.7121   -1.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8004   -2.3145   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0064   -2.9812   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0154   -4.4015   -1.8374 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1470   -2.2614   -1.7049 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1330   -0.9145   -1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9484   -0.2799   -1.5758 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7854   -0.9547   -1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7745    1.6829   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6994    3.0245   -0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8058    1.5000    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9151    0.2063    1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2467    0.1554    2.8768 P   0  0  0  0  0  5  0  0  0  0  0  0
  -15.6086   -0.4548    3.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0992   -0.8748    3.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0978    1.7062    3.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5701    2.9246   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2447    1.9659   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4387    1.1311    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4184    2.3830    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5722    3.4701    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0119    1.8707    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2981    1.7250    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8415    0.1073    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8236   -0.1316    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6629   -1.9313    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5371   -0.7482    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6499   -2.2293    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7469   -1.5352   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4716   -0.0154    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5568    0.7193   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8889   -1.0140   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6543    0.1290   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1207   -2.0039    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3110   -2.7936   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1024   -2.8363   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0586   -3.4020   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0164   -0.6770   -2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   -2.0499   -3.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   -0.4967   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8937   -1.8191   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173    0.8524   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6226   -0.4841    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3734    1.2265    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656   -0.2636    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.9812    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956    2.3235   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0545    0.9099   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593    1.7535   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503   -0.0413    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515   -1.0585   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -1.0923   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.0036   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193   -2.8109   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -2.2943   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -1.5330    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -2.7267    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.2798    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    1.7202    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.8103    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -0.4007   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852    2.3730   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.4300    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    0.3001    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -1.3517    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -0.9833    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -3.0126    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -1.5717   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -1.7827   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1744    1.1951   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0354    0.1059   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6772    1.7498    4.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60141  1  0
 63142  1  0
 64143  1  0
 65144  1  0
 69145  1  0
 70146  1  0
M  END
Download

PDB for HMDB0301369 (Henicosanoyl-CoA)

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       5.626  52.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      47.176  54.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      44.096  54.451   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.960  52.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.293  52.911   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.627  52.141   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.961  52.911   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.294  52.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.628  52.911   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.962  52.141   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.295  52.911   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.629  52.141   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.963  52.911   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.296  52.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.630  52.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.964  52.141   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.297  52.911   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.631  52.141   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.965  52.911   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.298  52.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.632  52.911   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.966  52.141   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.301  52.911   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.635  52.141   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.300  52.141   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.967  52.911   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.637  62.921   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.636  55.991   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      57.424  66.991   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.495  68.284   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      50.971  63.691   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.968  52.141   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.299  52.911   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      54.932  68.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      53.408  64.209   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      52.378  63.065   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      45.636  52.911   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      56.339  69.428   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      54.771  67.270   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.303  52.141   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      52.638  65.543   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.636  54.451   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      56.500  70.960   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      37.634  52.911   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      42.969  52.911   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      57.585  68.523   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      56.017  66.365   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      53.525  69.428   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      53.265  66.950   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      38.968  50.601   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      32.299  54.451   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      54.940  64.048   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      46.970  52.141   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      44.303  50.601   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      50.523  61.673   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      52.584  59.384   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      50.409  59.498   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      49.074  59.278   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      47.534  61.945   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      48.510  58.301   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      45.430  58.301   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      49.637  61.381   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      46.970  56.761   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      51.132  65.223   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      52.698  61.559   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      46.970  59.841   0.000  0.00  0.00           O+0
HETATM   67  P   UNK     0      51.554  60.528   0.000  0.00  0.00           P+0
HETATM   68  P   UNK     0      48.304  60.611   0.000  0.00  0.00           P+0
HETATM   69  P   UNK     0      46.970  58.301   0.000  0.00  0.00           P+0
HETATM   70  S   UNK     0      33.633  52.141   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   42                                                            
CONECT    3   42                                                            
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   33                                                       
CONECT   23   24   32                                                       
CONECT   24   23   45                                                       
CONECT   25   26   44                                                       
CONECT   26   25   70                                                       
CONECT   27   31   62                                                       
CONECT   28   42   63                                                       
CONECT   29   46   47                                                       
CONECT   30   48   49                                                       
CONECT   31   27   36   64                                                  
CONECT   32   23   44   50                                                  
CONECT   33   22   51   70                                                  
CONECT   34   38   39   48                                                  
CONECT   35   36   41   52                                                  
CONECT   36   31   35   65                                                  
CONECT   37   40   42   53                                                  
CONECT   38   34   43   46                                                  
CONECT   39   34   47   49                                                  
CONECT   40   37   45   54                                                  
CONECT   41   35   49   64                                                  
CONECT   42    2    3   28   37                                             
CONECT   43   38                                                            
CONECT   44   25   32                                                       
CONECT   45   24   40                                                       
CONECT   46   29   38                                                       
CONECT   47   29   39                                                       
CONECT   48   30   34                                                       
CONECT   49   30   39   41                                                  
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   35                                                            
CONECT   53   37                                                            
CONECT   54   40                                                            
CONECT   55   67                                                            
CONECT   56   67                                                            
CONECT   57   67                                                            
CONECT   58   68                                                            
CONECT   59   68                                                            
CONECT   60   69                                                            
CONECT   61   69                                                            
CONECT   62   27   68                                                       
CONECT   63   28   69                                                       
CONECT   64   31   41                                                       
CONECT   65   36   67                                                       
CONECT   66   68   69                                                       
CONECT   67   55   56   57   65                                             
CONECT   68   58   59   62   66                                             
CONECT   69   60   61   63   66                                             
CONECT   70   26   33                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END
Download

3D PDB for HMDB0301369 (Henicosanoyl-CoA)

COMPND    HMDB0301369
HETATM    1  C1  UNL     1      19.871   2.061   0.004  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.950   2.447   1.121  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.699   1.535   1.116  1.00  0.00           C  
HETATM    4  C4  UNL     1      18.110   0.133   1.294  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.134  -0.950   1.432  1.00  0.00           C  
HETATM    6  C6  UNL     1      16.180  -1.244   0.349  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.176  -0.222   0.006  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.234  -0.726  -1.108  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.482  -1.942  -0.696  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.525  -2.448  -1.714  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.486  -1.550  -2.199  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.458  -0.947  -1.324  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.903   0.020  -0.293  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.852   0.602   0.577  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.779   1.441   0.051  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.796   0.927  -0.923  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.040  -0.278  -0.437  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.059  -0.770  -1.469  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.303  -1.978  -0.983  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.499  -1.746   0.253  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.437  -0.749   0.115  1.00  0.00           C  
HETATM   22  O1  UNL     1       3.216  -0.246  -0.970  1.00  0.00           O  
HETATM   23  S1  UNL     1       2.427  -0.225   1.512  1.00  0.00           S  
HETATM   24  C22 UNL     1       1.106   0.893   0.926  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.175   0.061   0.057  1.00  0.00           C  
HETATM   26  N1  UNL     1      -0.866   0.858  -0.452  1.00  0.00           N  
HETATM   27  C24 UNL     1      -2.003   1.122   0.069  1.00  0.00           C  
HETATM   28  O2  UNL     1      -2.855   1.952  -0.666  1.00  0.00           O  
HETATM   29  C25 UNL     1      -2.496   0.634   1.364  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.378  -0.556   1.190  1.00  0.00           C  
HETATM   31  N2  UNL     1      -4.524  -0.238   0.358  1.00  0.00           N  
HETATM   32  C27 UNL     1      -5.236  -1.204  -0.090  1.00  0.00           C  
HETATM   33  O3  UNL     1      -4.847  -2.510   0.265  1.00  0.00           O  
HETATM   34  C28 UNL     1      -6.399  -1.018  -0.929  1.00  0.00           C  
HETATM   35  O4  UNL     1      -6.262  -1.584  -2.203  1.00  0.00           O  
HETATM   36  C29 UNL     1      -6.882   0.393  -1.093  1.00  0.00           C  
HETATM   37  C30 UNL     1      -8.109   0.306  -2.026  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.803   1.221  -1.713  1.00  0.00           C  
HETATM   39  C32 UNL     1      -7.338   0.894   0.262  1.00  0.00           C  
HETATM   40  O5  UNL     1      -7.806   2.199   0.192  1.00  0.00           O  
HETATM   41  P1  UNL     1      -8.334   2.839   1.632  1.00  0.00           P  
HETATM   42  O6  UNL     1      -7.271   3.851   2.080  1.00  0.00           O  
HETATM   43  O7  UNL     1      -9.764   3.727   1.462  1.00  0.00           O  
HETATM   44  O8  UNL     1      -8.532   1.754   2.877  1.00  0.00           O  
HETATM   45  P2  UNL     1      -9.998   0.974   2.933  1.00  0.00           P  
HETATM   46  O9  UNL     1     -10.495   1.037   4.381  1.00  0.00           O  
HETATM   47  O10 UNL     1      -9.812  -0.693   2.590  1.00  0.00           O  
HETATM   48  O11 UNL     1     -11.199   1.650   1.979  1.00  0.00           O  
HETATM   49  C33 UNL     1     -11.411   0.938   0.807  1.00  0.00           C  
HETATM   50  C34 UNL     1     -12.495   1.567  -0.023  1.00  0.00           C  
HETATM   51  O12 UNL     1     -12.727   0.878  -1.202  1.00  0.00           O  
HETATM   52  C35 UNL     1     -14.063   0.882  -1.493  1.00  0.00           C  
HETATM   53  N3  UNL     1     -14.522  -0.491  -1.581  1.00  0.00           N  
HETATM   54  C36 UNL     1     -13.746  -1.588  -1.648  1.00  0.00           C  
HETATM   55  N4  UNL     1     -14.507  -2.712  -1.721  1.00  0.00           N  
HETATM   56  C37 UNL     1     -15.800  -2.314  -1.701  1.00  0.00           C  
HETATM   57  C38 UNL     1     -17.006  -2.981  -1.747  1.00  0.00           C  
HETATM   58  N5  UNL     1     -17.015  -4.402  -1.837  1.00  0.00           N  
HETATM   59  N6  UNL     1     -18.147  -2.261  -1.705  1.00  0.00           N  
HETATM   60  C39 UNL     1     -18.133  -0.915  -1.620  1.00  0.00           C  
HETATM   61  N7  UNL     1     -16.948  -0.280  -1.576  1.00  0.00           N  
HETATM   62  C40 UNL     1     -15.785  -0.955  -1.614  1.00  0.00           C  
HETATM   63  C41 UNL     1     -14.774   1.683  -0.446  1.00  0.00           C  
HETATM   64  O13 UNL     1     -14.699   3.024  -0.802  1.00  0.00           O  
HETATM   65  C42 UNL     1     -13.806   1.500   0.733  1.00  0.00           C  
HETATM   66  O14 UNL     1     -13.915   0.206   1.241  1.00  0.00           O  
HETATM   67  P3  UNL     1     -14.247   0.155   2.877  1.00  0.00           P  
HETATM   68  O15 UNL     1     -15.609  -0.455   3.166  1.00  0.00           O  
HETATM   69  O16 UNL     1     -13.099  -0.875   3.607  1.00  0.00           O  
HETATM   70  O17 UNL     1     -14.098   1.706   3.517  1.00  0.00           O  
HETATM   71  H1  UNL     1      20.570   2.925  -0.178  1.00  0.00           H  
HETATM   72  H2  UNL     1      19.245   1.966  -0.927  1.00  0.00           H  
HETATM   73  H3  UNL     1      20.439   1.131   0.193  1.00  0.00           H  
HETATM   74  H4  UNL     1      19.418   2.383   2.118  1.00  0.00           H  
HETATM   75  H5  UNL     1      18.572   3.470   0.926  1.00  0.00           H  
HETATM   76  H6  UNL     1      17.012   1.871   1.879  1.00  0.00           H  
HETATM   77  H7  UNL     1      17.298   1.725   0.087  1.00  0.00           H  
HETATM   78  H8  UNL     1      18.841   0.107   2.185  1.00  0.00           H  
HETATM   79  H9  UNL     1      18.824  -0.132   0.444  1.00  0.00           H  
HETATM   80  H10 UNL     1      17.663  -1.931   1.753  1.00  0.00           H  
HETATM   81  H11 UNL     1      16.537  -0.748   2.406  1.00  0.00           H  
HETATM   82  H12 UNL     1      15.650  -2.229   0.597  1.00  0.00           H  
HETATM   83  H13 UNL     1      16.747  -1.535  -0.602  1.00  0.00           H  
HETATM   84  H14 UNL     1      14.472  -0.015   0.856  1.00  0.00           H  
HETATM   85  H15 UNL     1      15.557   0.719  -0.393  1.00  0.00           H  
HETATM   86  H16 UNL     1      14.889  -1.014  -1.979  1.00  0.00           H  
HETATM   87  H17 UNL     1      13.654   0.129  -1.437  1.00  0.00           H  
HETATM   88  H18 UNL     1      13.121  -2.004   0.322  1.00  0.00           H  
HETATM   89  H19 UNL     1      14.311  -2.794  -0.703  1.00  0.00           H  
HETATM   90  H20 UNL     1      13.102  -2.836  -2.612  1.00  0.00           H  
HETATM   91  H21 UNL     1      12.059  -3.402  -1.302  1.00  0.00           H  
HETATM   92  H22 UNL     1      12.016  -0.677  -2.734  1.00  0.00           H  
HETATM   93  H23 UNL     1      10.958  -2.050  -3.079  1.00  0.00           H  
HETATM   94  H24 UNL     1       9.674  -0.497  -1.987  1.00  0.00           H  
HETATM   95  H25 UNL     1       9.894  -1.819  -0.847  1.00  0.00           H  
HETATM   96  H26 UNL     1      11.517   0.852  -0.785  1.00  0.00           H  
HETATM   97  H27 UNL     1      11.623  -0.484   0.411  1.00  0.00           H  
HETATM   98  H28 UNL     1      10.373   1.226   1.391  1.00  0.00           H  
HETATM   99  H29 UNL     1       9.466  -0.264   1.206  1.00  0.00           H  
HETATM  100  H30 UNL     1       8.218   1.981   0.873  1.00  0.00           H  
HETATM  101  H31 UNL     1       9.296   2.324  -0.477  1.00  0.00           H  
HETATM  102  H32 UNL     1       8.054   0.910  -1.977  1.00  0.00           H  
HETATM  103  H33 UNL     1       6.959   1.754  -0.923  1.00  0.00           H  
HETATM  104  H34 UNL     1       6.450  -0.041   0.489  1.00  0.00           H  
HETATM  105  H35 UNL     1       7.751  -1.058  -0.121  1.00  0.00           H  
HETATM  106  H36 UNL     1       6.615  -1.092  -2.381  1.00  0.00           H  
HETATM  107  H37 UNL     1       5.351  -0.004  -1.788  1.00  0.00           H  
HETATM  108  H38 UNL     1       6.019  -2.811  -0.832  1.00  0.00           H  
HETATM  109  H39 UNL     1       4.651  -2.294  -1.835  1.00  0.00           H  
HETATM  110  H40 UNL     1       5.182  -1.533   1.107  1.00  0.00           H  
HETATM  111  H41 UNL     1       4.014  -2.727   0.532  1.00  0.00           H  
HETATM  112  H42 UNL     1       0.558   1.280   1.803  1.00  0.00           H  
HETATM  113  H43 UNL     1       1.571   1.720   0.369  1.00  0.00           H  
HETATM  114  H44 UNL     1      -0.193  -0.810   0.669  1.00  0.00           H  
HETATM  115  H45 UNL     1       0.737  -0.401  -0.787  1.00  0.00           H  
HETATM  116  H46 UNL     1      -2.585   2.373  -1.557  1.00  0.00           H  
HETATM  117  H47 UNL     1      -3.052   1.430   1.917  1.00  0.00           H  
HETATM  118  H48 UNL     1      -1.627   0.300   1.994  1.00  0.00           H  
HETATM  119  H49 UNL     1      -2.821  -1.352   0.617  1.00  0.00           H  
HETATM  120  H50 UNL     1      -3.705  -0.983   2.171  1.00  0.00           H  
HETATM  121  H51 UNL     1      -5.325  -3.013   1.005  1.00  0.00           H  
HETATM  122  H52 UNL     1      -7.291  -1.572  -0.474  1.00  0.00           H  
HETATM  123  H53 UNL     1      -5.314  -1.783  -2.375  1.00  0.00           H  
HETATM  124  H54 UNL     1      -8.174   1.195  -2.689  1.00  0.00           H  
HETATM  125  H55 UNL     1      -9.035   0.106  -1.455  1.00  0.00           H  
HETATM  126  H56 UNL     1      -7.989  -0.575  -2.709  1.00  0.00           H  
HETATM  127  H57 UNL     1      -6.074   1.638  -2.715  1.00  0.00           H  
HETATM  128  H58 UNL     1      -4.899   0.604  -1.885  1.00  0.00           H  
HETATM  129  H59 UNL     1      -5.570   2.058  -1.022  1.00  0.00           H  
HETATM  130  H60 UNL     1      -8.161   0.241   0.590  1.00  0.00           H  
HETATM  131  H61 UNL     1      -6.540   0.857   1.009  1.00  0.00           H  
HETATM  132  H62 UNL     1      -9.886   4.007   0.528  1.00  0.00           H  
HETATM  133  H63 UNL     1      -9.026  -1.029   3.088  1.00  0.00           H  
HETATM  134  H64 UNL     1     -11.643  -0.117   0.995  1.00  0.00           H  
HETATM  135  H65 UNL     1     -10.466   0.986   0.228  1.00  0.00           H  
HETATM  136  H66 UNL     1     -12.304   2.614  -0.271  1.00  0.00           H  
HETATM  137  H67 UNL     1     -14.231   1.328  -2.509  1.00  0.00           H  
HETATM  138  H68 UNL     1     -12.665  -1.661  -1.649  1.00  0.00           H  
HETATM  139  H69 UNL     1     -16.424  -4.933  -1.182  1.00  0.00           H  
HETATM  140  H70 UNL     1     -17.573  -4.944  -2.516  1.00  0.00           H  
HETATM  141  H71 UNL     1     -19.088  -0.369  -1.589  1.00  0.00           H  
HETATM  142  H72 UNL     1     -15.787   1.333  -0.208  1.00  0.00           H  
HETATM  143  H73 UNL     1     -14.905   3.651  -0.077  1.00  0.00           H  
HETATM  144  H74 UNL     1     -13.935   2.286   1.480  1.00  0.00           H  
HETATM  145  H75 UNL     1     -13.097  -1.715   3.081  1.00  0.00           H  
HETATM  146  H76 UNL     1     -14.677   1.750   4.314  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4   76   77
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7   82   83
CONECT    7    8   84   85
CONECT    8    9   86   87
CONECT    9   10   88   89
CONECT   10   11   90   91
CONECT   11   12   92   93
CONECT   12   13   94   95
CONECT   13   14   96   97
CONECT   14   15   98   99
CONECT   15   16  100  101
CONECT   16   17  102  103
CONECT   17   18  104  105
CONECT   18   19  106  107
CONECT   19   20  108  109
CONECT   20   21  110  111
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25  112  113
CONECT   25   26  114  115
CONECT   26   27   27
CONECT   27   28   29
CONECT   28  116
CONECT   29   30  117  118
CONECT   30   31  119  120
CONECT   31   32   32
CONECT   32   33   34
CONECT   33  121
CONECT   34   35   36  122
CONECT   35  123
CONECT   36   37   38   39
CONECT   37  124  125  126
CONECT   38  127  128  129
CONECT   39   40  130  131
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  132
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  133
CONECT   48   49
CONECT   49   50  134  135
CONECT   50   51   65  136
CONECT   51   52
CONECT   52   53   63  137
CONECT   53   54   62
CONECT   54   55   55  138
CONECT   55   56
CONECT   56   57   57   62
CONECT   57   58   59
CONECT   58  139  140
CONECT   59   60   60
CONECT   60   61  141
CONECT   61   62   62
CONECT   63   64   65  142
CONECT   64  143
CONECT   65   66  144
CONECT   66   67
CONECT   67   68   68   69   70
CONECT   69  145
CONECT   70  146
END
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SMILES for HMDB0301369 (Henicosanoyl-CoA)

CCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0301369 (Henicosanoyl-CoA)

InChI=1S/C42H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(51)70-26-25-44-32(50)23-24-45-40(54)37(53)42(2,3)28-63-69(60,61)66-68(58,59)62-27-31-36(65-67(55,56)57)35(52)41(64-31)49-30-48-34-38(43)46-29-47-39(34)49/h29-31,35-37,41,52-53H,4-28H2,1-3H3,(H,44,50)(H,45,54)(H,58,59)(H,60,61)(H2,43,46,47)(H2,55,56,57)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(henicosanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidateHMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(henicosanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidateHMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(henicosanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acidHMDB
Chemical FormulaC42H76N7O17P3S
Average Molecular Weight1076.08
Monoisotopic Molecular Weight1075.423126183
IUPAC Name4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(henicosanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
Traditional Name4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(henicosanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C42H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(51)70-26-25-44-32(50)23-24-45-40(54)37(53)42(2,3)28-63-69(60,61)66-68(58,59)62-27-31-36(65-67(55,56)57)35(52)41(64-31)49-30-48-34-38(43)46-29-47-39(34)49/h29-31,35-37,41,52-53H,4-28H2,1-3H3,(H,44,50)(H,45,54)(H,58,59)(H,60,61)(H2,43,46,47)(H2,55,56,57)
InChI KeyXMBMBMSJLOFTBI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-chain fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • 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
DispositionNot Available
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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 10V, Positive-QTOFsplash10-052r-4905510200-1a21814283164483b5b02018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 20V, Positive-QTOFsplash10-0019-1907320000-b7b0ca8760ae1ef7c6952018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 40V, Positive-QTOFsplash10-000i-2902200000-44d4fa311ae5b78d2aa62018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 10V, Negative-QTOFsplash10-0a59-9714241500-5dde62e458d44df5a6752018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 20V, Negative-QTOFsplash10-003r-4901120100-16d152a361a1ebf6ba502018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-7d6c972f32718d75da252018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 10V, Positive-QTOFsplash10-004i-9000000000-7057b121dda935e9b7f32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 20V, Positive-QTOFsplash10-056r-9000100415-600c976874b7e5c9a8a92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 40V, Positive-QTOFsplash10-014i-0000390000-d9444c57306b8e2441622021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 10V, Negative-QTOFsplash10-00di-9000000000-fa23735415704537220c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 20V, Negative-QTOFsplash10-00di-9001202200-aa7505dac9c74de48b2c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Henicosanoyl-CoA 40V, Negative-QTOFsplash10-056s-9002300100-9dc6258d42b168822c042021-10-21Wishart LabView Spectrum
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 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 Compound75250461
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. Abe T, Fujino T, Fukuyama R, Minoshima S, Shimizu N, Toh H, Suzuki H, Yamamoto T: Human long-chain acyl-CoA synthetase: structure and chromosomal location. J Biochem. 1992 Jan;111(1):123-8. [PubMed:1607358 ]
  2. Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]