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Showing metabocard for 3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA (HMDB0060234)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:11:14 UTC
Update Date2022-03-07 03:17:41 UTC
HMDB IDHMDB0060234
Secondary Accession Numbers
  • HMDB60234
Metabolite Identification
Common Name3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA
Description3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. 3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563866033
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060234 (3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA)


  Mrv0541 05091314112D          

 74 76  0  0  0  0            999 V2000
   -3.4219   21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3051   21.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6751   21.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   20.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   20.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   19.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   19.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352   18.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   17.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   18.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   17.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   17.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   18.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   19.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   19.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   20.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   21.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   21.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   21.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   21.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   20.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   21.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   21.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387   21.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803   20.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572   21.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   21.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3132   25.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6184   22.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7729   27.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2721   28.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   22.2196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0831   26.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7687   21.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   21.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6051   28.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4161   26.2173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7754   25.6975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3618   20.8861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.3923   27.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5918   20.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1198   26.9873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4901   21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6146   29.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271   21.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502   21.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9857   28.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9762   27.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9128   28.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5685   27.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   23.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0034   20.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7017   23.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8194   24.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6450   24.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 73 70  1  0  0  0  0
 74 27  1  0  0  0  0
 74 36  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060234 (3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA)

HMDB0060234
     RDKit          3D
3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA
148150  0  0  0  0  0  0  0  0999 V2000
   -4.4715   -3.4625   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -4.4913   -2.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -3.9278   -3.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491   -3.8564   -4.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -4.3065   -5.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -3.1266   -5.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -2.6917   -5.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -3.3242   -4.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -3.7087   -4.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -3.2375   -4.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -2.3141   -3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -3.0344   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.5735   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -1.2849   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.3165   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7482    0.8218    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.1636    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    3.2810    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    3.2806    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    2.2202    3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    1.9854    3.9912 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3773    3.2102    4.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    1.0617    5.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4705    6.8670   -4.8278 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    4.7149   -5.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    3.7620   -4.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    3.9719   -3.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    5.1312   -2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1685    5.4730    0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060234 (3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA)


  Mrv0541 05091314112D          

 74 76  0  0  0  0            999 V2000
   -3.4219   21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3051   21.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6751   21.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   20.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   20.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   19.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   19.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352   18.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   17.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   18.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   17.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   17.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5988   21.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1225   21.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387   21.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803   20.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572   21.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   21.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3132   25.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6184   22.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7729   27.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2721   28.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925   22.2196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0831   26.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7687   21.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   21.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6051   28.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4161   26.2173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.3618   20.8861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4018   28.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3923   27.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5918   20.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1198   26.9873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4901   21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6146   29.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271   21.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502   21.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9857   28.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9762   27.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9128   28.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5685   27.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   23.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4324   22.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2132   26.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0034   20.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6779   25.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1186   25.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1849   25.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884   22.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2959   26.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8194   24.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6450   24.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   24.4238    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.4149   24.7386    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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 66 29  1  0  0  0  0
 67 30  1  0  0  0  0
 68 34  1  0  0  0  0
 68 44  1  0  0  0  0
 39 69  1  6  0  0  0
 71 59  1  0  0  0  0
 71 60  1  0  0  0  0
 71 61  2  0  0  0  0
 71 69  1  0  0  0  0
 72 62  1  0  0  0  0
 72 63  2  0  0  0  0
 72 66  1  0  0  0  0
 72 70  1  0  0  0  0
 73 64  1  0  0  0  0
 73 65  2  0  0  0  0
 73 67  1  0  0  0  0
 73 70  1  0  0  0  0
 74 27  1  0  0  0  0
 74 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060234

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,31-34,38-40,44,53,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-/t33-,34-,38+,39+,40-,44-/m0/s1

> <INCHI_KEY>
VYZWWTGHKBYTPF-KHFKNKFYSA-N

> <FORMULA>
C45H74N7O18P3S

> <MOLECULAR_WEIGHT>
1126.091

> <EXACT_MASS>
1125.402388825

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
111.81956898792967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.072419297955934

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9033641273937456

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207265453758379

> <JCHEM_PKA_STRONGEST_BASIC>
4.793132634759304

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
280.4812000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060234 (3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA)

HMDB0060234
     RDKit          3D
3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA
148150  0  0  0  0  0  0  0  0999 V2000
   -4.4715   -3.4625   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -4.4913   -2.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -3.9278   -3.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491   -3.8564   -4.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -4.3065   -5.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -3.1266   -5.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -2.6917   -5.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -3.3242   -4.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -3.7087   -4.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -3.2375   -4.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -2.3141   -3.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -3.0344   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.5735   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -1.2849   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.3165   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -0.1272   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    0.8218    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.1636    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    3.2810    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    3.2806    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    2.2202    3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    1.9854    3.9912 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3773    3.2102    4.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    1.0617    5.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.2490    4.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -0.3270    4.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -1.7978    4.8413 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -3.1910    4.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -4.4737    4.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -4.6446    3.7107 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -4.5086    2.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -4.1367    1.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -4.7324    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -3.5089    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -2.5328    1.9248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -2.6511    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -3.6894    2.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.6756    3.5017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9529   -2.2784    4.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -0.9317    2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.2194    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -1.9386    2.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.0477    4.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    0.9869    4.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    2.1029    5.4590 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8063    2.6829    6.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    1.2161    6.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    3.2915    4.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    4.5048    4.0319 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7840    5.7965    4.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    4.7696    5.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    4.1376    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    4.7240    2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    4.3454    0.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1224    4.9127    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    4.8748   -1.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0410    5.6196   -1.8748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    6.8491   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    7.1351   -2.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    6.0946   -3.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    5.9001   -4.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    6.8670   -4.8278 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    4.7149   -5.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    3.7620   -4.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    3.9719   -3.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    5.1312   -2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    5.5500   -1.3715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2083    6.8663   -0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    4.7391   -0.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1685    5.4730    0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394    4.7508   -0.1992 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6018    5.7836   -0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    3.9317    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    3.6038   -1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -3.2507   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -2.5311   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -3.8040   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -5.3511   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -4.8782   -2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5948   -3.5485   -3.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524   -3.4165   -5.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -4.9554   -4.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168   -4.9201   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -2.6154   -6.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -1.8029   -5.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -4.2098   -3.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -2.5294   -3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -4.3918   -5.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -3.5371   -4.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -1.3906   -3.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -2.0973   -2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -3.9990   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   -3.1274   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -0.8339   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -1.4872   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.6218   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174   -0.7071   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    0.1204   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -1.1291   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090    0.8215    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.3482    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    2.1396   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    2.4460   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    3.5567    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    4.2031    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631    3.2589    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    4.3117    2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    1.3149    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    2.6384    4.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.5936    3.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    3.9272    3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    0.8812    5.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    1.5610    5.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556   -3.1495    5.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -3.0463    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -5.2983    4.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -4.4739    5.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474   -4.7477    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -5.2451    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.4639    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -3.6984    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -3.0896    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -4.4568    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.9024    3.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -3.1610    4.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    0.0361    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    0.7145    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.7876    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -1.4297    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -2.7910    3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347   -2.3271    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -0.5006    4.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665    0.6176    3.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358    1.1007    6.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    4.2336    4.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    5.8186    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    4.3094    2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    3.2402    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    3.8519   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    7.4729   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    7.5580   -5.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    6.9254   -4.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    2.7957   -5.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    5.4027   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    7.4657   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    3.8713   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118    4.5594    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555    2.6961   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 56 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 71 73  1  0
 71 74  1  0
 69 54  1  0
 66 57  1  0
 66 60  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  2 78  1  0
  2 79  1  0
  3 80  1  0
  4 81  1  0
  5 82  1  0
  5 83  1  0
  6 84  1  0
  7 85  1  0
  8 86  1  0
  8 87  1  0
  9 88  1  0
 10 89  1  0
 11 90  1  0
 11 91  1  0
 12 92  1  0
 13 93  1  0
 14 94  1  0
 14 95  1  0
 15 96  1  0
 15 97  1  0
 16 98  1  0
 16 99  1  0
 17100  1  0
 17101  1  0
 18102  1  0
 18103  1  0
 19104  1  0
 19105  1  0
 20106  1  0
 20107  1  0
 21108  1  0
 21109  1  0
 22110  1  6
 23111  1  0
 24112  1  0
 24113  1  0
 28114  1  0
 28115  1  0
 29116  1  0
 29117  1  0
 32118  1  0
 33119  1  0
 33120  1  0
 34121  1  0
 34122  1  0
 37123  1  0
 38124  1  1
 39125  1  0
 41126  1  0
 41127  1  0
 41128  1  0
 42129  1  0
 42130  1  0
 42131  1  0
 43132  1  0
 43133  1  0
 47134  1  0
 51135  1  0
 53136  1  0
 53137  1  0
 54138  1  1
 56139  1  6
 58140  1  0
 62141  1  0
 62142  1  0
 64143  1  0
 67144  1  6
 68145  1  0
 69146  1  6
 73147  1  0
 74148  1  0
M  END
Download

PDB for HMDB0060234 (3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.388  40.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.836  40.269   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.794  40.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.627  38.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.064  38.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.304  36.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.106  35.945   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.346  34.424   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.148  33.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.711  34.009   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.513  33.041   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.076  33.594   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.836  35.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.399  35.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.160  37.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.357  38.157   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.118  39.679   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.319  40.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.517  39.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.954  39.817   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.152  38.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.589  39.402   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.829  40.923   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.806  39.817   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.003  38.849   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.733  39.679   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.536  40.647   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.464  40.509   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.585  48.253   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.554  42.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.909  51.062   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.241  53.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.266  41.477   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.022  48.806   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.368  39.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.901  41.062   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.730  53.238   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.510  48.939   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.314  47.969   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.075  38.987   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.217  53.638   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.332  51.751   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.638  38.434   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.957  50.376   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.315  40.509   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      36.614  55.126   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      15.171  40.232   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      20.440  39.402   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      37.307  52.550   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      35.422  50.662   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      33.437  54.076   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      32.795  51.669   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0       7.505  42.998   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.129  37.743   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.140  42.583   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      33.998  48.542   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      24.273  38.019   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      21.399  36.913   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      29.265  46.882   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      30.945  44.300   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      28.815  44.751   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      27.461  44.742   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      26.355  47.616   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      26.752  43.865   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      23.710  44.344   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      28.345  46.732   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      24.992  42.583   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      30.419  50.294   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      31.396  46.431   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      25.471  45.625   0.000  0.00  0.00           O+0
HETATM   71  P   UNK     0      30.105  45.591   0.000  0.00  0.00           P+0
HETATM   72  P   UNK     0      26.908  46.179   0.000  0.00  0.00           P+0
HETATM   73  P   UNK     0      25.231  44.104   0.000  0.00  0.00           P+0
HETATM   74  S   UNK     0      11.098  40.094   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   45                                                            
CONECT    3   45                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   33                                                       
CONECT   24   25   35                                                       
CONECT   25   24   48                                                       
CONECT   26   27   47                                                       
CONECT   27   26   74                                                       
CONECT   28   33   36                                                       
CONECT   29   34   66                                                       
CONECT   30   45   67                                                       
CONECT   31   49   50                                                       
CONECT   32   51   52                                                       
CONECT   33   23   28   53                                                  
CONECT   34   29   39   68                                                  
CONECT   35   24   47   54                                                  
CONECT   36   28   55   74                                                  
CONECT   37   41   42   51                                                  
CONECT   38   39   44   56                                                  
CONECT   39   34   38   69                                                  
CONECT   40   43   45   57                                                  
CONECT   41   37   46   49                                                  
CONECT   42   37   50   52                                                  
CONECT   43   40   48   58                                                  
CONECT   44   38   52   68                                                  
CONECT   45    2    3   30   40                                             
CONECT   46   41                                                            
CONECT   47   26   35                                                       
CONECT   48   25   43                                                       
CONECT   49   31   41                                                       
CONECT   50   31   42                                                       
CONECT   51   32   37                                                       
CONECT   52   32   42   44                                                  
CONECT   53   33                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   38                                                            
CONECT   57   40                                                            
CONECT   58   43                                                            
CONECT   59   71                                                            
CONECT   60   71                                                            
CONECT   61   71                                                            
CONECT   62   72                                                            
CONECT   63   72                                                            
CONECT   64   73                                                            
CONECT   65   73                                                            
CONECT   66   29   72                                                       
CONECT   67   30   73                                                       
CONECT   68   34   44                                                       
CONECT   69   39   71                                                       
CONECT   70   72   73                                                       
CONECT   71   59   60   61   69                                             
CONECT   72   62   63   66   70                                             
CONECT   73   64   65   67   70                                             
CONECT   74   27   36                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END
Download

3D PDB for HMDB0060234 (3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA)

COMPND    HMDB0060234
HETATM    1  C1  UNL     1      -4.471  -3.463  -1.434  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.729  -4.491  -2.532  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.569  -3.928  -3.600  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.149  -3.856  -4.835  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.834  -4.307  -5.340  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.150  -3.127  -5.904  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.003  -2.692  -5.468  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.228  -3.324  -4.347  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.076  -3.709  -4.965  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.191  -3.238  -4.498  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.324  -2.314  -3.357  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.209  -3.034  -2.366  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.351  -2.574  -1.929  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.871  -1.285  -2.383  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.029  -0.317  -1.195  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.718  -0.127  -0.513  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.748   0.822   0.666  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.151   2.164   0.173  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.186   3.281   1.151  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.100   3.281   2.284  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.081   2.220   3.309  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.768   1.985   3.991  1.00  0.00           C  
HETATM   23  O1  UNL     1       2.377   3.210   4.589  1.00  0.00           O  
HETATM   24  C23 UNL     1       2.999   1.062   5.171  1.00  0.00           C  
HETATM   25  C24 UNL     1       3.570  -0.249   4.856  1.00  0.00           C  
HETATM   26  O2  UNL     1       4.775  -0.327   4.575  1.00  0.00           O  
HETATM   27  S1  UNL     1       2.661  -1.798   4.841  1.00  0.00           S  
HETATM   28  C25 UNL     1       3.787  -3.191   4.571  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.017  -4.474   4.652  1.00  0.00           C  
HETATM   30  N1  UNL     1       1.976  -4.645   3.711  1.00  0.00           N  
HETATM   31  C27 UNL     1       2.017  -4.509   2.450  1.00  0.00           C  
HETATM   32  O3  UNL     1       3.236  -4.137   1.861  1.00  0.00           O  
HETATM   33  C28 UNL     1       0.832  -4.732   1.608  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.325  -3.509   0.911  1.00  0.00           C  
HETATM   35  N2  UNL     1      -0.082  -2.533   1.925  1.00  0.00           N  
HETATM   36  C30 UNL     1      -1.258  -2.651   2.479  1.00  0.00           C  
HETATM   37  O4  UNL     1      -2.098  -3.689   2.107  1.00  0.00           O  
HETATM   38  C31 UNL     1      -1.691  -1.676   3.502  1.00  0.00           C  
HETATM   39  O5  UNL     1      -1.953  -2.278   4.719  1.00  0.00           O  
HETATM   40  C32 UNL     1      -2.933  -0.932   2.990  1.00  0.00           C  
HETATM   41  C33 UNL     1      -2.566  -0.219   1.720  1.00  0.00           C  
HETATM   42  C34 UNL     1      -4.039  -1.939   2.690  1.00  0.00           C  
HETATM   43  C35 UNL     1      -3.422   0.048   4.016  1.00  0.00           C  
HETATM   44  O6  UNL     1      -2.433   0.987   4.300  1.00  0.00           O  
HETATM   45  P1  UNL     1      -2.998   2.103   5.459  1.00  0.00           P  
HETATM   46  O7  UNL     1      -1.806   2.683   6.177  1.00  0.00           O  
HETATM   47  O8  UNL     1      -3.907   1.216   6.581  1.00  0.00           O  
HETATM   48  O9  UNL     1      -3.920   3.292   4.713  1.00  0.00           O  
HETATM   49  P2  UNL     1      -2.964   4.505   4.032  1.00  0.00           P  
HETATM   50  O10 UNL     1      -3.784   5.796   4.003  1.00  0.00           O  
HETATM   51  O11 UNL     1      -1.638   4.770   5.016  1.00  0.00           O  
HETATM   52  O12 UNL     1      -2.549   4.138   2.438  1.00  0.00           O  
HETATM   53  C36 UNL     1      -1.366   4.724   2.052  1.00  0.00           C  
HETATM   54  C37 UNL     1      -1.072   4.345   0.619  1.00  0.00           C  
HETATM   55  O13 UNL     1       0.122   4.913   0.174  1.00  0.00           O  
HETATM   56  C38 UNL     1       0.004   4.875  -1.197  1.00  0.00           C  
HETATM   57  N3  UNL     1       1.041   5.620  -1.875  1.00  0.00           N  
HETATM   58  C39 UNL     1       1.502   6.849  -1.644  1.00  0.00           C  
HETATM   59  N4  UNL     1       2.475   7.135  -2.523  1.00  0.00           N  
HETATM   60  C40 UNL     1       2.660   6.095  -3.338  1.00  0.00           C  
HETATM   61  C41 UNL     1       3.529   5.900  -4.389  1.00  0.00           C  
HETATM   62  N5  UNL     1       4.470   6.867  -4.828  1.00  0.00           N  
HETATM   63  N6  UNL     1       3.467   4.715  -5.021  1.00  0.00           N  
HETATM   64  C42 UNL     1       2.575   3.762  -4.624  1.00  0.00           C  
HETATM   65  N7  UNL     1       1.736   3.972  -3.597  1.00  0.00           N  
HETATM   66  C43 UNL     1       1.742   5.131  -2.918  1.00  0.00           C  
HETATM   67  C44 UNL     1      -1.363   5.550  -1.372  1.00  0.00           C  
HETATM   68  O14 UNL     1      -1.208   6.866  -0.982  1.00  0.00           O  
HETATM   69  C45 UNL     1      -2.153   4.739  -0.331  1.00  0.00           C  
HETATM   70  O15 UNL     1      -3.168   5.473   0.217  1.00  0.00           O  
HETATM   71  P3  UNL     1      -4.639   4.751  -0.199  1.00  0.00           P  
HETATM   72  O16 UNL     1      -5.602   5.784  -0.766  1.00  0.00           O  
HETATM   73  O17 UNL     1      -5.337   3.932   1.099  1.00  0.00           O  
HETATM   74  O18 UNL     1      -4.394   3.604  -1.444  1.00  0.00           O  
HETATM   75  H1  UNL     1      -3.407  -3.251  -1.302  1.00  0.00           H  
HETATM   76  H2  UNL     1      -5.032  -2.531  -1.727  1.00  0.00           H  
HETATM   77  H3  UNL     1      -4.914  -3.804  -0.495  1.00  0.00           H  
HETATM   78  H4  UNL     1      -5.298  -5.351  -2.101  1.00  0.00           H  
HETATM   79  H5  UNL     1      -3.759  -4.878  -2.821  1.00  0.00           H  
HETATM   80  H6  UNL     1      -6.595  -3.549  -3.356  1.00  0.00           H  
HETATM   81  H7  UNL     1      -5.852  -3.417  -5.562  1.00  0.00           H  
HETATM   82  H8  UNL     1      -3.263  -4.955  -4.700  1.00  0.00           H  
HETATM   83  H9  UNL     1      -4.117  -4.920  -6.289  1.00  0.00           H  
HETATM   84  H10 UNL     1      -3.672  -2.615  -6.736  1.00  0.00           H  
HETATM   85  H11 UNL     1      -1.574  -1.803  -5.952  1.00  0.00           H  
HETATM   86  H12 UNL     1      -1.751  -4.210  -3.987  1.00  0.00           H  
HETATM   87  H13 UNL     1      -1.154  -2.529  -3.591  1.00  0.00           H  
HETATM   88  H14 UNL     1       0.103  -4.392  -5.816  1.00  0.00           H  
HETATM   89  H15 UNL     1       2.138  -3.537  -4.979  1.00  0.00           H  
HETATM   90  H16 UNL     1       1.771  -1.391  -3.754  1.00  0.00           H  
HETATM   91  H17 UNL     1       0.412  -2.097  -2.792  1.00  0.00           H  
HETATM   92  H18 UNL     1       1.874  -3.999  -1.992  1.00  0.00           H  
HETATM   93  H19 UNL     1       3.974  -3.127  -1.203  1.00  0.00           H  
HETATM   94  H20 UNL     1       3.449  -0.834  -3.255  1.00  0.00           H  
HETATM   95  H21 UNL     1       4.964  -1.487  -2.665  1.00  0.00           H  
HETATM   96  H22 UNL     1       4.371   0.622  -1.651  1.00  0.00           H  
HETATM   97  H23 UNL     1       4.817  -0.707  -0.552  1.00  0.00           H  
HETATM   98  H24 UNL     1       1.892   0.120  -1.201  1.00  0.00           H  
HETATM   99  H25 UNL     1       2.456  -1.129  -0.056  1.00  0.00           H  
HETATM  100  H26 UNL     1       1.709   0.821   1.089  1.00  0.00           H  
HETATM  101  H27 UNL     1       3.397   0.348   1.405  1.00  0.00           H  
HETATM  102  H28 UNL     1       4.113   2.140  -0.402  1.00  0.00           H  
HETATM  103  H29 UNL     1       2.396   2.446  -0.630  1.00  0.00           H  
HETATM  104  H30 UNL     1       2.120   3.557   1.446  1.00  0.00           H  
HETATM  105  H31 UNL     1       3.462   4.203   0.520  1.00  0.00           H  
HETATM  106  H32 UNL     1       5.163   3.259   1.848  1.00  0.00           H  
HETATM  107  H33 UNL     1       4.123   4.312   2.790  1.00  0.00           H  
HETATM  108  H34 UNL     1       4.613   1.315   3.028  1.00  0.00           H  
HETATM  109  H35 UNL     1       4.744   2.638   4.163  1.00  0.00           H  
HETATM  110  H36 UNL     1       1.963   1.594   3.391  1.00  0.00           H  
HETATM  111  H37 UNL     1       2.351   3.927   3.911  1.00  0.00           H  
HETATM  112  H38 UNL     1       2.019   0.881   5.679  1.00  0.00           H  
HETATM  113  H39 UNL     1       3.623   1.561   5.951  1.00  0.00           H  
HETATM  114  H40 UNL     1       4.556  -3.149   5.390  1.00  0.00           H  
HETATM  115  H41 UNL     1       4.262  -3.046   3.585  1.00  0.00           H  
HETATM  116  H42 UNL     1       3.779  -5.298   4.622  1.00  0.00           H  
HETATM  117  H43 UNL     1       2.523  -4.474   5.675  1.00  0.00           H  
HETATM  118  H44 UNL     1       4.047  -4.748   1.906  1.00  0.00           H  
HETATM  119  H45 UNL     1       0.027  -5.245   2.192  1.00  0.00           H  
HETATM  120  H46 UNL     1       1.127  -5.464   0.801  1.00  0.00           H  
HETATM  121  H47 UNL     1      -0.545  -3.698   0.280  1.00  0.00           H  
HETATM  122  H48 UNL     1       1.155  -3.090   0.311  1.00  0.00           H  
HETATM  123  H49 UNL     1      -2.237  -4.457   2.748  1.00  0.00           H  
HETATM  124  H50 UNL     1      -0.896  -0.902   3.637  1.00  0.00           H  
HETATM  125  H51 UNL     1      -2.369  -3.161   4.586  1.00  0.00           H  
HETATM  126  H52 UNL     1      -3.460   0.036   1.122  1.00  0.00           H  
HETATM  127  H53 UNL     1      -2.023   0.715   2.019  1.00  0.00           H  
HETATM  128  H54 UNL     1      -1.838  -0.788   1.097  1.00  0.00           H  
HETATM  129  H55 UNL     1      -5.029  -1.430   2.750  1.00  0.00           H  
HETATM  130  H56 UNL     1      -3.983  -2.791   3.400  1.00  0.00           H  
HETATM  131  H57 UNL     1      -3.935  -2.327   1.651  1.00  0.00           H  
HETATM  132  H58 UNL     1      -3.763  -0.501   4.920  1.00  0.00           H  
HETATM  133  H59 UNL     1      -4.266   0.618   3.566  1.00  0.00           H  
HETATM  134  H60 UNL     1      -4.836   1.101   6.302  1.00  0.00           H  
HETATM  135  H61 UNL     1      -0.886   4.234   4.699  1.00  0.00           H  
HETATM  136  H62 UNL     1      -1.365   5.819   2.163  1.00  0.00           H  
HETATM  137  H63 UNL     1      -0.557   4.309   2.689  1.00  0.00           H  
HETATM  138  H64 UNL     1      -0.920   3.240   0.554  1.00  0.00           H  
HETATM  139  H65 UNL     1      -0.098   3.852  -1.552  1.00  0.00           H  
HETATM  140  H66 UNL     1       1.100   7.473  -0.843  1.00  0.00           H  
HETATM  141  H67 UNL     1       4.294   7.558  -5.585  1.00  0.00           H  
HETATM  142  H68 UNL     1       5.434   6.925  -4.382  1.00  0.00           H  
HETATM  143  H69 UNL     1       2.519   2.796  -5.136  1.00  0.00           H  
HETATM  144  H70 UNL     1      -1.757   5.403  -2.384  1.00  0.00           H  
HETATM  145  H71 UNL     1      -1.659   7.466  -1.609  1.00  0.00           H  
HETATM  146  H72 UNL     1      -2.550   3.871  -0.877  1.00  0.00           H  
HETATM  147  H73 UNL     1      -5.912   4.559   1.608  1.00  0.00           H  
HETATM  148  H74 UNL     1      -4.255   2.696  -1.050  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   78   79
CONECT    3    4    4   80
CONECT    4    5   81
CONECT    5    6   82   83
CONECT    6    7    7   84
CONECT    7    8   85
CONECT    8    9   86   87
CONECT    9   10   10   88
CONECT   10   11   89
CONECT   11   12   90   91
CONECT   12   13   13   92
CONECT   13   14   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18  100  101
CONECT   18   19  102  103
CONECT   19   20  104  105
CONECT   20   21  106  107
CONECT   21   22  108  109
CONECT   22   23   24  110
CONECT   23  111
CONECT   24   25  112  113
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29  114  115
CONECT   29   30  116  117
CONECT   30   31   31
CONECT   31   32   33
CONECT   32  118
CONECT   33   34  119  120
CONECT   34   35  121  122
CONECT   35   36   36
CONECT   36   37   38
CONECT   37  123
CONECT   38   39   40  124
CONECT   39  125
CONECT   40   41   42   43
CONECT   41  126  127  128
CONECT   42  129  130  131
CONECT   43   44  132  133
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  134
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  135
CONECT   52   53
CONECT   53   54  136  137
CONECT   54   55   69  138
CONECT   55   56
CONECT   56   57   67  139
CONECT   57   58   66
CONECT   58   59   59  140
CONECT   59   60
CONECT   60   61   61   66
CONECT   61   62   63
CONECT   62  141  142
CONECT   63   64   64
CONECT   64   65  143
CONECT   65   66   66
CONECT   67   68   69  144
CONECT   68  145
CONECT   69   70  146
CONECT   70   71
CONECT   71   72   72   73   74
CONECT   73  147
CONECT   74  148
END
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SMILES for HMDB0060234 (3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA)

CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for HMDB0060234 (3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA)

InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,31-34,38-40,44,53,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-/t33-,34-,38+,39+,40-,44-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H74N7O18P3S
Average Molecular Weight1126.091
Monoisotopic Molecular Weight1125.402388825
IUPAC Name(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
Traditional Name(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,31-34,38-40,44,53,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-/t33-,34-,38+,39+,40-,44-/m0/s1
InChI KeyVYZWWTGHKBYTPF-KHFKNKFYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very 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 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
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP3.88ALOGPS
logP3.07ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area390.84 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity280.48 m³·mol⁻¹ChemAxon
Polarizability111.82 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-321.96430932474
DeepCCS[M+Na]+296.12830932474
AllCCS[M+H]+316.532859911
AllCCS[M+H-H2O]+317.032859911
AllCCS[M+NH4]+316.032859911
AllCCS[M+Na]+315.932859911
AllCCS[M-H]-330.132859911
AllCCS[M+Na-2H]-336.132859911
AllCCS[M+HCOO]-342.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA 10V, Positive-QTOFsplash10-052r-1900420100-6eb43a8fbb5294e777f02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA 20V, Positive-QTOFsplash10-0019-0901622000-0fd6e204ff38a0ba52292017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA 40V, Positive-QTOFsplash10-000i-1900210000-02beefd679824a4a131b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA 10V, Negative-QTOFsplash10-0a59-2904031400-f7f0b293e6d5fd580edf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA 20V, Negative-QTOFsplash10-0560-3901110100-bb8095f15278106d8a452017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3(S)-Hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-fe704d6809659d2adf492017-10-06Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769905
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.