MiMeDB: Showing metabocard for 3-Hydroxydodecanoyl-CoA (MMDBc0057105)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-10-17 17:52:31 UTC

Update Date

2022-10-17 17:52:31 UTC

Metabolite ID

MMDBc0057105

Metabolite Identification

Common Name

3-Hydroxydodecanoyl-CoA

Description

Based on a literature review very few articles have been published on 3-hydroxydodecanoyl-CoA.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310172219522D          

 62 64  0  0  1  0            999 V2000
   -1.3494   -7.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1699   -7.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -5.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -6.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483   -6.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -8.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -7.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -7.6529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6708   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1010   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1023   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8168   -7.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3892   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8181   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5326   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2470   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9615   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6760   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3905   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -6.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -6.5259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5122   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -6.5259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1299   -8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9369   -8.6449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2724   -9.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -9.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -9.8324    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -9.6608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1186  -10.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1401  -10.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 28 47  2  0  0  0  0
 24 48  2  0  0  0  0
 23 49  1  6  0  0  0
 21 50  1  0  0  0  0
 18 51  2  0  0  0  0
 18 52  1  0  0  0  0
 16 53  2  0  0  0  0
 16 54  1  0  0  0  0
 13 55  1  0  0  0  0
 55 56  1  0  0  0  0
  1 56  1  0  0  0  0
 56 57  1  1  0  0  0
 55 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  2  0  0  0  0
M  CHG  4  52  -1  54  -1  60  -1  61  -1
M  END


  Mrv1652310172219522D          

 62 64  0  0  1  0            999 V2000
   -1.3494   -7.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1699   -7.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -5.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -6.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483   -6.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -8.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -7.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -7.6529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6708   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1010   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1023   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8168   -7.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3892   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8181   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5326   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2470   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9615   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6760   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3905   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -6.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -6.5259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5122   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -6.5259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1299   -8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9369   -8.6449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2724   -9.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -9.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -9.8324    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -9.6608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1186  -10.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1401  -10.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 28 47  2  0  0  0  0
 24 48  2  0  0  0  0
 23 49  1  6  0  0  0
 21 50  1  0  0  0  0
 18 51  2  0  0  0  0
 18 52  1  0  0  0  0
 16 53  2  0  0  0  0
 16 54  1  0  0  0  0
 13 55  1  0  0  0  0
 55 56  1  0  0  0  0
  1 56  1  0  0  0  0
 56 57  1  1  0  0  0
 55 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  2  0  0  0  0
M  CHG  4  52  -1  54  -1  60  -1  61  -1
M  END
> <DATABASE_ID>
MMDBc0057105

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21?,22-,26-,27-,28+,32-/m1/s1

> <INCHI_KEY>
IJFLXRCJWPKGKJ-XIRPNGCASA-J

> <FORMULA>
C33H54N7O18P3S

> <MOLECULAR_WEIGHT>
961.81

> <EXACT_MASS>
961.248084414

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
92.58965717421671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxydodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
-2.41077634814796

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
395.18

> <JCHEM_REFRACTIVITY>
215.27260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxydodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-OCT-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-OCT-22         0                                  
HETATM    1  C   UNK     0      -2.519 -14.803   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.050 -14.642   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.820 -13.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.327 -13.629   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.357 -12.485   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.881 -11.020   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.375 -10.700   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.345 -11.844   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -8.864 -12.805   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -6.488 -15.161   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.081 -15.787   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.488 -13.659   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.082 -14.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.252 -13.515   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.586 -14.285   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0       3.920 -13.515   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0       5.253 -12.745   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       6.587 -13.515   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       7.921 -14.285   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.254 -13.515   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.588 -14.285   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.818 -15.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.922 -15.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.255 -14.285   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      14.589 -15.055   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      15.923 -14.285   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.256 -15.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.590 -14.285   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      19.924 -15.055   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      21.257 -14.285   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.591 -15.055   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0      23.925 -14.285   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0      25.258 -15.055   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      25.258 -16.595   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      26.592 -14.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.926 -15.055   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      27.926 -16.595   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.259 -14.285   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.593 -15.055   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.927 -14.285   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.260 -15.055   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.594 -14.285   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.928 -15.055   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.261 -14.285   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.595 -15.055   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      39.929 -14.285   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.590 -12.745   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.255 -12.745   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.922 -16.595   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.358 -12.952   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.817 -14.849   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.357 -12.182   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0       4.690 -14.849   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.150 -12.182   0.000  0.00  0.00           O-1
HETATM   55  C   UNK     0      -0.242 -15.817   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.749 -16.137   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.375 -17.544   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.902 -16.847   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0       0.582 -18.354   0.000  0.00  0.00           P+0
HETATM   60  O   UNK     0      -0.925 -18.034   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0       2.088 -18.674   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0       0.262 -19.860   0.000  0.00  0.00           O+0
CONECT    1    2   12   56                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    5                                                            
CONECT   10    4   11                                                       
CONECT   11   10    2                                                       
CONECT   12    1   13                                                       
CONECT   13   12   14   55                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   53   54                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   51   52                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   50                                             
CONECT   22   21                                                            
CONECT   23   21   24   49                                                  
CONECT   24   23   25   48                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   28                                                            
CONECT   48   24                                                            
CONECT   49   23                                                            
CONECT   50   21                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   13   56   58                                                  
CONECT   56   55    1   57                                                  
CONECT   57   56                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

Synonyms

Not Available

Molecular Formula

C₃₃H₅₄N₇O₁₈P₃S

Average Mass

961.81

Monoisotopic Mass

961.248084414

IUPAC Name

(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxydodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

Traditional Name

(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxydodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=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=C1N=CN=C2N

InChI Identifier

InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21?,22-,26-,27-,28+,32-/m1/s1

InChI Key

IJFLXRCJWPKGKJ-XIRPNGCASA-J

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.07 g/L	ALOGPS
logP	1.39	ALOGPS
logP	-2.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	395.18 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	215.27 m³·mol⁻¹	ChemAxon
Polarizability	92.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0025896	Water	Hydrogen Ion	Acyl-CoA thioesterase 2	Hydrolysis	RHEA	34755880
MMDBr0025897	Water	Hydrogen Ion	Acyl-CoA thioesterase 2	Hydrolysis	RHEA	34755880
MMDBr0038909	3-Hydroxydodecanoyl-CoA	3-Hydroxydodecanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154573738

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 3-Hydroxydodecanoyl-CoA (MMDBc0057105)

MOL for #<Metabolite:0x00007f5abc8bb460>

3D MOL for #<Metabolite:0x00007f5abc8bb460>

3D SDF for #<Metabolite:0x00007f5abc8bb460>

3D-SDF for #<Metabolite:0x00007f5abc8bb460>

PDB for #<Metabolite:0x00007f5abc8bb460>

3D PDB for #<Metabolite:0x00007f5abc8bb460>

SMILES for #<Metabolite:0x00007f5abc8bb460>

INCHI for #<Metabolite:0x00007f5abc8bb460>

Structure for #<Metabolite:0x00007f5abc8bb460>

3D Structure for #<Metabolite:0x00007f5abc8bb460>