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Showing metabocard for (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA (HMDB0060312)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:52:28 UTC
Update Date2022-03-07 03:17:43 UTC
HMDB IDHMDB0060312
Secondary Accession Numbers
  • HMDB60312
Metabolite Identification
Common Name(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA
Description(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA, also known as (6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-coenzyme A or 1-3-hydroxy-tha-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. Thus, (6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA is considered to be a fatty ester lipid molecule (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866042
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060312 ((6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA)


  Mrv0541 05161317522D          

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M  END
Download

3D MOL for HMDB0060312 ((6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA)

HMDB0060312
     RDKit          3D
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA
144146  0  0  0  0  0  0  0  0999 V2000
    3.3296   -0.8938   -5.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    0.3965   -4.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    0.4944   -5.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    0.5548   -4.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079    0.5305   -2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060312 ((6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA)


  Mrv0541 05161317522D          

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 74 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060312

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(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/C45H70N7O18P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(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-,18-17-,21-20-/t33?,34-,38-,39-,40+,44-/m1/s1

> <INCHI_KEY>
JJCGUWRDULVWQG-MOYVEXGTSA-N

> <FORMULA>
C45H70N7O18P3S

> <MOLECULAR_WEIGHT>
1122.06

> <EXACT_MASS>
1121.371088697

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
110.70698358406878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-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-{[(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
2.3485759846219976

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9033641273841115

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207265453749617

> <JCHEM_PKA_STRONGEST_BASIC>
4.793132628206589

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
282.7144000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060312 ((6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA)

HMDB0060312
     RDKit          3D
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA
144146  0  0  0  0  0  0  0  0999 V2000
    3.3296   -0.8938   -5.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    0.3965   -4.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    0.4944   -5.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    0.5548   -4.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079    0.5305   -2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    1.7992   -2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    1.9217   -1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366    0.9080   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738   -0.5054   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1835   -1.3935   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924   -1.0773    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -1.4805    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -0.7307    2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    0.6808    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    1.6452    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    1.4777    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    0.1802    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.1117    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.0080   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0621    4.8767   -3.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    5.2378   -2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    6.3812   -1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    4.5257   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    4.0673   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    3.3940    0.7786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    3.1939    1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    3.6332    2.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682    2.5124    2.9016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8088    3.3982    3.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399    1.3124    3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989    0.2968    2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    1.7439    4.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994    0.6538    4.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273   -0.4432    5.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172   -1.1754    6.1998 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0223   -0.0407    6.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392   -2.1224    7.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4703   -1.9884    5.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4316   -4.8236    2.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1804   -5.3036    3.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -4.8792    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -4.7264    2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -5.0202    2.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -4.2728    0.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -3.9757   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -4.1277    0.2993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -4.5835    1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -5.9498    1.1535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7330   -6.6127    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341   -5.3874    0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5448   -4.8531   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -5.4062   -1.6971 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -6.0228   -5.9159   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3750   -1.0744   -4.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6663    0.4214   -3.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    1.2311   -5.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    0.5184   -6.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    0.6264   -4.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    0.6102   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442   -0.3918   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    2.7451   -2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    2.9775   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807    1.1205    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7081    1.1764   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6476   -0.8936   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755   -2.4501   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6936   -1.8383    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597   -0.1264    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257   -2.5558    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -1.2267    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387    0.9452    3.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    0.9884    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4823    2.3804    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -0.6952    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    0.3742   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3219   -4.4542    3.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -3.6112   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -6.5525    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -5.9149   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -6.1055    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5547   -5.1217   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -6.9571   -3.3354 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  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  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
 16 97  1  0
 17 98  1  0
 17 99  1  0
 18100  1  0
 19101  1  0
 20102  1  0
 20103  1  0
 21104  1  0
 21105  1  0
 22106  1  0
 23107  1  0
 24108  1  0
 24109  1  0
 28110  1  0
 28111  1  0
 29112  1  0
 29113  1  0
 32114  1  0
 33115  1  0
 33116  1  0
 34117  1  0
 34118  1  0
 37119  1  0
 38120  1  6
 39121  1  0
 41122  1  0
 41123  1  0
 41124  1  0
 42125  1  0
 42126  1  0
 42127  1  0
 43128  1  0
 43129  1  0
 47130  1  0
 51131  1  0
 53132  1  0
 53133  1  0
 54134  1  6
 56135  1  6
 58136  1  0
 62137  1  0
 62138  1  0
 64139  1  0
 67140  1  1
 68141  1  0
 69142  1  6
 73143  1  0
 74144  1  0
M  END
Download

PDB for HMDB0060312 ((6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0     -34.836  -4.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.624  -6.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.704  -6.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -34.836  -2.882   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -36.170  -2.112   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -36.170  -0.572   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -34.836   0.198   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -34.836   1.738   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -33.503   2.508   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -32.169   1.738   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -30.835   2.508   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -30.835   4.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -32.169   4.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -32.169   6.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -30.835   7.128   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -29.502   6.358   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -28.168   7.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -26.834   6.358   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -26.834   4.818   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -25.501   4.048   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.501   2.508   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -26.834   1.738   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -26.834   0.198   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.831  -0.572   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.831  -2.112   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.832   0.198   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.166  -0.572   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -24.167   0.198   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.210 -13.249   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.164  -8.272   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.026 -19.876   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.939 -19.582   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -25.501  -0.572   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.440 -14.583   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.165   0.198   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -22.833  -0.572   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.097 -20.828   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.588 -16.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.909 -14.744   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.164  -5.192   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.241 -21.858   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.417 -19.322   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.498  -4.422   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.922 -17.020   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.164  -6.732   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -6.921 -23.365   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0     -17.499  -0.572   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -13.498  -2.882   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -8.706 -21.383   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -7.881 -18.846   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -4.565 -20.989   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -5.083 -18.552   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0     -25.501  -2.112   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -16.165   1.738   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -22.833  -2.112   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.182 -16.877   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -10.830  -4.422   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -14.831  -5.192   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.692 -15.426   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.134 -14.240   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.052 -12.413   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.187 -11.145   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -9.854 -12.685   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -10.830 -12.122   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -12.370 -10.582   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -7.750 -13.249   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -10.830  -9.042   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -6.067 -15.990   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.878 -13.599   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -9.290 -10.582   0.000  0.00  0.00           O+0
HETATM   71  P   UNK     0      -1.372 -13.920   0.000  0.00  0.00           P+0
HETATM   72  P   UNK     0      -8.520 -11.915   0.000  0.00  0.00           P+0
HETATM   73  P   UNK     0     -10.830 -10.582   0.000  0.00  0.00           P+0
HETATM   74  S   UNK     0     -21.500   0.198   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 HMDB0060312 ((6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA)

COMPND    HMDB0060312
HETATM    1  C1  UNL     1       3.330  -0.894  -5.320  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.964   0.396  -4.749  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.365   0.494  -5.126  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.388   0.555  -4.299  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.208   0.530  -2.826  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.801   1.799  -2.301  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.795   1.922  -1.511  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.637   0.908  -0.906  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.474  -0.505  -1.183  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.183  -1.394  -0.254  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.992  -1.077   1.161  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.648  -1.480   1.605  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.697  -0.731   2.091  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.824   0.681   2.271  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.973   1.645   1.611  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.012   1.478   0.779  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.500   0.180   0.248  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.088   0.112   0.701  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.117  -0.008  -0.163  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.351  -0.091  -1.597  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.759   1.071  -2.367  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.744   1.195  -2.202  1.00  0.00           C  
HETATM   23  O1  UNL     1      -1.432   0.069  -2.639  1.00  0.00           O  
HETATM   24  C23 UNL     1      -1.248   2.375  -3.039  1.00  0.00           C  
HETATM   25  C24 UNL     1      -0.956   2.159  -4.470  1.00  0.00           C  
HETATM   26  O2  UNL     1      -0.817   0.987  -4.830  1.00  0.00           O  
HETATM   27  S1  UNL     1      -0.800   3.487  -5.622  1.00  0.00           S  
HETATM   28  C25 UNL     1      -0.979   5.125  -4.980  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.351   5.571  -4.610  1.00  0.00           C  
HETATM   30  N1  UNL     1      -3.062   4.877  -3.609  1.00  0.00           N  
HETATM   31  C27 UNL     1      -3.090   5.238  -2.370  1.00  0.00           C  
HETATM   32  O3  UNL     1      -2.371   6.381  -1.984  1.00  0.00           O  
HETATM   33  C28 UNL     1      -3.837   4.526  -1.349  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.001   4.067  -0.194  1.00  0.00           C  
HETATM   35  N2  UNL     1      -3.868   3.394   0.779  1.00  0.00           N  
HETATM   36  C30 UNL     1      -3.521   3.194   1.995  1.00  0.00           C  
HETATM   37  O4  UNL     1      -2.273   3.633   2.393  1.00  0.00           O  
HETATM   38  C31 UNL     1      -4.468   2.512   2.902  1.00  0.00           C  
HETATM   39  O5  UNL     1      -4.809   3.398   3.944  1.00  0.00           O  
HETATM   40  C32 UNL     1      -3.840   1.312   3.546  1.00  0.00           C  
HETATM   41  C33 UNL     1      -3.399   0.297   2.514  1.00  0.00           C  
HETATM   42  C34 UNL     1      -2.630   1.744   4.365  1.00  0.00           C  
HETATM   43  C35 UNL     1      -4.799   0.654   4.510  1.00  0.00           C  
HETATM   44  O6  UNL     1      -4.227  -0.443   5.103  1.00  0.00           O  
HETATM   45  P1  UNL     1      -5.317  -1.175   6.200  1.00  0.00           P  
HETATM   46  O7  UNL     1      -6.022  -0.041   6.920  1.00  0.00           O  
HETATM   47  O8  UNL     1      -4.539  -2.122   7.335  1.00  0.00           O  
HETATM   48  O9  UNL     1      -6.470  -1.988   5.306  1.00  0.00           O  
HETATM   49  P2  UNL     1      -5.944  -3.566   4.912  1.00  0.00           P  
HETATM   50  O10 UNL     1      -7.105  -4.389   4.427  1.00  0.00           O  
HETATM   51  O11 UNL     1      -5.219  -4.241   6.272  1.00  0.00           O  
HETATM   52  O12 UNL     1      -4.869  -3.397   3.632  1.00  0.00           O  
HETATM   53  C36 UNL     1      -4.869  -4.506   2.780  1.00  0.00           C  
HETATM   54  C37 UNL     1      -3.850  -4.212   1.670  1.00  0.00           C  
HETATM   55  O13 UNL     1      -2.644  -4.031   2.298  1.00  0.00           O  
HETATM   56  C38 UNL     1      -1.700  -4.622   1.503  1.00  0.00           C  
HETATM   57  N3  UNL     1      -0.432  -4.824   2.127  1.00  0.00           N  
HETATM   58  C39 UNL     1      -0.161  -5.263   3.350  1.00  0.00           C  
HETATM   59  N4  UNL     1       1.180  -5.304   3.536  1.00  0.00           N  
HETATM   60  C40 UNL     1       1.786  -4.879   2.403  1.00  0.00           C  
HETATM   61  C41 UNL     1       3.110  -4.726   2.057  1.00  0.00           C  
HETATM   62  N5  UNL     1       4.176  -5.020   2.928  1.00  0.00           N  
HETATM   63  N6  UNL     1       3.376  -4.273   0.827  1.00  0.00           N  
HETATM   64  C42 UNL     1       2.402  -3.976  -0.045  1.00  0.00           C  
HETATM   65  N7  UNL     1       1.113  -4.128   0.299  1.00  0.00           N  
HETATM   66  C43 UNL     1       0.754  -4.584   1.532  1.00  0.00           C  
HETATM   67  C44 UNL     1      -2.372  -5.950   1.154  1.00  0.00           C  
HETATM   68  O14 UNL     1      -1.733  -6.613   0.130  1.00  0.00           O  
HETATM   69  C45 UNL     1      -3.734  -5.387   0.721  1.00  0.00           C  
HETATM   70  O15 UNL     1      -3.545  -4.853  -0.543  1.00  0.00           O  
HETATM   71  P3  UNL     1      -4.620  -5.406  -1.697  1.00  0.00           P  
HETATM   72  O16 UNL     1      -4.985  -4.246  -2.625  1.00  0.00           O  
HETATM   73  O17 UNL     1      -6.023  -5.916  -0.940  1.00  0.00           O  
HETATM   74  O18 UNL     1      -3.907  -6.630  -2.616  1.00  0.00           O  
HETATM   75  H1  UNL     1       3.169  -0.699  -6.388  1.00  0.00           H  
HETATM   76  H2  UNL     1       2.375  -1.074  -4.794  1.00  0.00           H  
HETATM   77  H3  UNL     1       3.991  -1.747  -5.137  1.00  0.00           H  
HETATM   78  H4  UNL     1       3.666   0.421  -3.720  1.00  0.00           H  
HETATM   79  H5  UNL     1       3.356   1.231  -5.246  1.00  0.00           H  
HETATM   80  H6  UNL     1       5.576   0.518  -6.219  1.00  0.00           H  
HETATM   81  H7  UNL     1       7.402   0.626  -4.725  1.00  0.00           H  
HETATM   82  H8  UNL     1       5.072   0.610  -2.657  1.00  0.00           H  
HETATM   83  H9  UNL     1       6.544  -0.392  -2.419  1.00  0.00           H  
HETATM   84  H10 UNL     1       6.310   2.745  -2.645  1.00  0.00           H  
HETATM   85  H11 UNL     1       8.077   2.977  -1.233  1.00  0.00           H  
HETATM   86  H12 UNL     1       8.781   1.120   0.195  1.00  0.00           H  
HETATM   87  H13 UNL     1       9.708   1.176  -1.289  1.00  0.00           H  
HETATM   88  H14 UNL     1       8.648  -0.894  -2.239  1.00  0.00           H  
HETATM   89  H15 UNL     1       8.075  -2.450  -0.552  1.00  0.00           H  
HETATM   90  H16 UNL     1       8.694  -1.838   1.698  1.00  0.00           H  
HETATM   91  H17 UNL     1       8.360  -0.126   1.525  1.00  0.00           H  
HETATM   92  H18 UNL     1       6.426  -2.556   1.507  1.00  0.00           H  
HETATM   93  H19 UNL     1       4.761  -1.227   2.421  1.00  0.00           H  
HETATM   94  H20 UNL     1       5.739   0.945   3.402  1.00  0.00           H  
HETATM   95  H21 UNL     1       6.907   0.988   2.092  1.00  0.00           H  
HETATM   96  H22 UNL     1       5.181   2.738   1.866  1.00  0.00           H  
HETATM   97  H23 UNL     1       3.482   2.380   0.397  1.00  0.00           H  
HETATM   98  H24 UNL     1       4.092  -0.695   0.422  1.00  0.00           H  
HETATM   99  H25 UNL     1       3.529   0.374  -0.880  1.00  0.00           H  
HETATM  100  H26 UNL     1       1.855   0.162   1.760  1.00  0.00           H  
HETATM  101  H27 UNL     1       0.064  -0.050   0.165  1.00  0.00           H  
HETATM  102  H28 UNL     1       0.648  -0.969  -1.933  1.00  0.00           H  
HETATM  103  H29 UNL     1       2.307  -0.443  -1.960  1.00  0.00           H  
HETATM  104  H30 UNL     1       1.190   1.994  -1.908  1.00  0.00           H  
HETATM  105  H31 UNL     1       0.998   1.021  -3.439  1.00  0.00           H  
HETATM  106  H32 UNL     1      -1.017   1.403  -1.156  1.00  0.00           H  
HETATM  107  H33 UNL     1      -2.155  -0.178  -2.028  1.00  0.00           H  
HETATM  108  H34 UNL     1      -0.920   3.342  -2.687  1.00  0.00           H  
HETATM  109  H35 UNL     1      -2.372   2.319  -2.922  1.00  0.00           H  
HETATM  110  H36 UNL     1      -0.538   5.874  -5.716  1.00  0.00           H  
HETATM  111  H37 UNL     1      -0.322   5.288  -4.063  1.00  0.00           H  
HETATM  112  H38 UNL     1      -3.020   5.638  -5.524  1.00  0.00           H  
HETATM  113  H39 UNL     1      -2.284   6.666  -4.302  1.00  0.00           H  
HETATM  114  H40 UNL     1      -1.365   6.396  -2.168  1.00  0.00           H  
HETATM  115  H41 UNL     1      -4.680   5.147  -0.937  1.00  0.00           H  
HETATM  116  H42 UNL     1      -4.308   3.631  -1.820  1.00  0.00           H  
HETATM  117  H43 UNL     1      -2.274   3.329  -0.514  1.00  0.00           H  
HETATM  118  H44 UNL     1      -2.470   4.928   0.292  1.00  0.00           H  
HETATM  119  H45 UNL     1      -2.245   4.537   2.881  1.00  0.00           H  
HETATM  120  H46 UNL     1      -5.379   2.188   2.354  1.00  0.00           H  
HETATM  121  H47 UNL     1      -4.419   4.287   3.777  1.00  0.00           H  
HETATM  122  H48 UNL     1      -2.971  -0.581   3.080  1.00  0.00           H  
HETATM  123  H49 UNL     1      -4.278  -0.029   1.955  1.00  0.00           H  
HETATM  124  H50 UNL     1      -2.571   0.693   1.883  1.00  0.00           H  
HETATM  125  H51 UNL     1      -2.387   0.959   5.140  1.00  0.00           H  
HETATM  126  H52 UNL     1      -1.738   1.772   3.696  1.00  0.00           H  
HETATM  127  H53 UNL     1      -2.786   2.674   4.917  1.00  0.00           H  
HETATM  128  H54 UNL     1      -5.105   1.394   5.286  1.00  0.00           H  
HETATM  129  H55 UNL     1      -5.725   0.401   3.929  1.00  0.00           H  
HETATM  130  H56 UNL     1      -3.553  -2.095   7.255  1.00  0.00           H  
HETATM  131  H57 UNL     1      -4.865  -5.134   6.053  1.00  0.00           H  
HETATM  132  H58 UNL     1      -4.582  -5.429   3.309  1.00  0.00           H  
HETATM  133  H59 UNL     1      -5.843  -4.649   2.282  1.00  0.00           H  
HETATM  134  H60 UNL     1      -4.136  -3.269   1.153  1.00  0.00           H  
HETATM  135  H61 UNL     1      -1.634  -4.051   0.555  1.00  0.00           H  
HETATM  136  H62 UNL     1      -0.862  -5.550   4.105  1.00  0.00           H  
HETATM  137  H63 UNL     1       4.813  -5.807   2.701  1.00  0.00           H  
HETATM  138  H64 UNL     1       4.322  -4.454   3.789  1.00  0.00           H  
HETATM  139  H65 UNL     1       2.628  -3.611  -1.034  1.00  0.00           H  
HETATM  140  H66 UNL     1      -2.568  -6.552   2.041  1.00  0.00           H  
HETATM  141  H67 UNL     1      -1.346  -5.915  -0.483  1.00  0.00           H  
HETATM  142  H68 UNL     1      -4.545  -6.106   0.813  1.00  0.00           H  
HETATM  143  H69 UNL     1      -6.555  -5.122  -0.693  1.00  0.00           H  
HETATM  144  H70 UNL     1      -4.502  -6.957  -3.335  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   16   96
CONECT   16   17   97
CONECT   17   18   98   99
CONECT   18   19   19  100
CONECT   19   20  101
CONECT   20   21  102  103
CONECT   21   22  104  105
CONECT   22   23   24  106
CONECT   23  107
CONECT   24   25  108  109
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29  110  111
CONECT   29   30  112  113
CONECT   30   31   31
CONECT   31   32   33
CONECT   32  114
CONECT   33   34  115  116
CONECT   34   35  117  118
CONECT   35   36   36
CONECT   36   37   38
CONECT   37  119
CONECT   38   39   40  120
CONECT   39  121
CONECT   40   41   42   43
CONECT   41  122  123  124
CONECT   42  125  126  127
CONECT   43   44  128  129
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  130
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  131
CONECT   52   53
CONECT   53   54  132  133
CONECT   54   55   69  134
CONECT   55   56
CONECT   56   57   67  135
CONECT   57   58   66
CONECT   58   59   59  136
CONECT   59   60
CONECT   60   61   61   66
CONECT   61   62   63
CONECT   62  137  138
CONECT   63   64   64
CONECT   64   65  139
CONECT   65   66   66
CONECT   67   68   69  140
CONECT   68  141
CONECT   69   70  142
CONECT   70   71
CONECT   71   72   72   73   74
CONECT   73  143
CONECT   74  144
END
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SMILES for HMDB0060312 ((6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA)

CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(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 HMDB0060312 ((6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA)

InChI=1S/C45H70N7O18P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(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-,18-17-,21-20-/t33?,34-,38-,39-,40+,44-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosa-6,9,12,15,18,21-hexaenoyl-CoAChEBI
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosa-6,9,12,15,18,21-hexaenoyl-coenzyme AChEBI
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexaenoyl-coenzyme AChEBI
1-(3-Hydroxy-6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl)-CoAChEBI
1-3-Hydroxy-tha-CoAChEBI
CoA(24:6(6Z,9Z,12Z,15Z,18Z,21Z)(3oh))ChEBI
Chemical FormulaC45H70N7O18P3S
Average Molecular Weight1122.06
Monoisotopic Molecular Weight1121.371088697
IUPAC Name(2R)-4-({[({[(2R,3S,4R,5R)-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-{[(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl]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/C\C=C/C\C=C/CCC(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/C45H70N7O18P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(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-,18-17-,21-20-/t33?,34-,38-,39-,40+,44-/m1/s1
InChI KeyJJCGUWRDULVWQG-MOYVEXGTSA-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
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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 Solubility0.053 g/LALOGPS
logP3.82ALOGPS
logP2.35ChemAxon
logS-4.3ALOGPS
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 Count36ChemAxon
Refractivity282.71 m³·mol⁻¹ChemAxon
Polarizability110.71 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]-321.89330932474
DeepCCS[M+Na]+296.11730932474
AllCCS[M+H]+318.532859911
AllCCS[M+H-H2O]+318.932859911
AllCCS[M+NH4]+318.032859911
AllCCS[M+Na]+317.932859911
AllCCS[M-H]-334.932859911
AllCCS[M+Na-2H]-341.032859911
AllCCS[M+HCOO]-347.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.4.09 minutes32390414
Predicted by Siyang on May 30, 202219.6562 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.88 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3269.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid148.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid206.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid192.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid244.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid825.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid649.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)648.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1547.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid841.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1236.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid569.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid427.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate407.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA120.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA 10V, Positive-QTOFsplash10-0f79-1900430100-99d4ce646779c2e5437c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA 20V, Positive-QTOFsplash10-0019-1901631000-8b41ebc707a562c63fa42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA 40V, Positive-QTOFsplash10-000i-1900210000-cb0be845429f35a917502017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA 10V, Negative-QTOFsplash10-0fai-2904131400-6806bd7af223037338cc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA 20V, Negative-QTOFsplash10-001i-3901110100-87a5455ea7b10fc075522017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-7d28293dff82640ec72a2017-10-06Wishart 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 IDC16375
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70678621
PDB IDNot Available
ChEBI ID65130
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
  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.

Enzymes

Enzyme Details
1. Trifunctional enzyme subunit alpha, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional subunit.
Gene Name:
HADHA
Uniprot ID:
P40939
Molecular weight:
82998.97
Reactions
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA → Trans-2-all-cis-6,9,12,15,18,21-tetracosaheptaenoyl-CoA + Waterdetails
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Hydroxytetracosahexa-6,9,12,15,18,21-enoyl-CoA + NAD → (6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexa-6,9,12,15,18,21-enoyl-CoA + NADH + Hydrogen Iondetails