Np mrd loader

Showing NP-Card for 3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA (NP0339084)

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Record Information
Version2.0
Created at2024-09-11 19:36:39 UTC
Updated at2024-09-11 19:36:39 UTC
NP-MRD IDNP0339084
Secondary Accession NumbersNone
Natural Product Identification
Common Name3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA
Description3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. 3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA is a strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339084 (3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA)


  Mrv0541 02251208092D          

 62 64  0  0  1  0            999 V2000
   19.2652  -21.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7803  -20.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9598  -20.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4749  -19.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6544  -20.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1695  -19.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3490  -19.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8640  -18.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1996  -18.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7146  -17.3510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0502  -16.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8942  -17.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4093  -16.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5887  -16.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7448  -16.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2599  -15.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5954  -14.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1105  -13.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4461  -13.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2665  -13.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9612  -12.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2967  -11.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8118  -11.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1473  -10.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9678  -10.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6624   -9.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9979   -8.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8419   -9.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9282  -10.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7557   -8.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0214   -9.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6859  -10.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8654  -10.6766    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516  -11.4970    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7791   -9.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0448  -10.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7093  -11.5165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4630  -11.8520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.3737  -12.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587  -12.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5231  -13.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9356  -14.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836  -15.0188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6299  -14.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9154  -15.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161  -13.8628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1781  -17.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656  -17.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781  -16.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031  -16.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 53  1  1  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 53 54  1  0  0  0  0
 53 62  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
M  CHG  4  34  -1  38  -1  50  -1  51  -1
M  END
Download

3D MOL for NP0339084 (3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA)

Download
3D SDF for NP0339084 (3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA)

  Mrv0541 02251208092D          

 62 64  0  0  1  0            999 V2000
   19.2652  -21.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7803  -20.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9598  -20.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4749  -19.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6544  -20.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1695  -19.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3490  -19.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8640  -18.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1996  -18.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7146  -17.3510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0502  -16.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8942  -17.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4093  -16.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5887  -16.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7448  -16.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2599  -15.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5954  -14.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2665  -13.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1473  -10.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8419   -9.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9282  -10.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7557   -8.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0214   -9.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6859  -10.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4630  -11.8520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.3737  -12.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587  -12.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5231  -13.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9356  -14.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6299  -14.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9154  -15.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161  -13.8628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1030  -13.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745  -12.5038    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3088  -16.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2226  -16.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156  -17.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1781  -17.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0031  -16.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 47  1  0  0  0  0
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 44 45  1  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
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 55 56  1  0  0  0  0
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 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
M  CHG  4  34  -1  38  -1  50  -1  51  -1
M  END
> <DATABASE_ID>
NP0339084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(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/C33H56N7O18P3S/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/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b10-9-/t21-,22+,26-,27-,28?,32+/m0/s1

> <INCHI_KEY>
AYORDFMYYBNSBO-JPJFQEQPSA-J

> <FORMULA>
C33H52N7O18P3S

> <MOLECULAR_WEIGHT>
959.788

> <EXACT_MASS>
959.230238121

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
90.77513103985501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
-3.8662897616330203

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
395.1799999999999

> <JCHEM_REFRACTIVITY>
216.38920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-({2-[(2-{[(3S,5Z)-3-hydroxydodec-5-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339084 (3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA)
Download
PDB for NP0339084 (3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA)
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      35.962 -39.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.057 -38.296   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.525 -38.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.620 -37.211   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.088 -37.372   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.183 -36.126   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.651 -36.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.746 -35.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.373 -33.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.467 -32.389   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      28.094 -30.982   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.936 -32.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.031 -31.304   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.499 -31.465   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      25.657 -29.897   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      24.752 -28.651   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.378 -27.244   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      24.473 -25.998   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      25.099 -24.591   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.631 -24.430   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.194 -23.345   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.821 -21.938   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      23.915 -20.693   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      24.542 -19.286   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.073 -19.125   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.636 -18.040   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      24.263 -16.633   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.105 -18.201   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.266 -19.732   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.944 -16.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.573 -18.362   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      19.947 -19.769   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      18.415 -19.930   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      18.576 -21.461   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0      18.254 -18.398   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.884 -20.091   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      16.257 -21.497   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      17.664 -22.124   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0      14.850 -20.871   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.631 -22.904   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.536 -24.150   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.910 -25.557   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.680 -26.891   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.649 -28.035   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.242 -27.409   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.909 -28.179   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.403 -25.877   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.259 -24.847   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      13.579 -23.340   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0      15.086 -23.661   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      12.073 -23.020   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      13.899 -21.834   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      15.970 -29.542   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      17.376 -30.168   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      17.216 -31.700   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      15.709 -32.020   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.939 -33.353   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      15.709 -34.687   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      13.399 -33.353   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      12.629 -32.020   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      13.399 -30.686   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      14.939 -30.686   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   42   45   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   44   54   62                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   53   56   61                                                  
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

Download
3D PDB for NP0339084 (3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA)
Download
SMILES for NP0339084 (3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA)
CCCCCC\C=C/C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(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
Download
INCHI for NP0339084 (3(S)-3-Hydroxydodecen-(5Z)-oyl-CoA)
InChI=1S/C33H56N7O18P3S/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/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b10-9-/t21-,22+,26-,27-,28?,32+/m0/s1
Download
View in JSmol
Synonyms
ValueSource
3(S)-Hydroxy-5Z-dodecaenoyl-CoAHMDB
3(S)-Hydroxy-5Z-dodecaenoyl-coenzyme AHMDB
3(S)-Hydroxydodec-cis-5-enoyl-CoAHMDB
3(S)-Hydroxydodec-cis-5-enoyl-coenzyme AHMDB
Chemical FormulaC33H52N7O18P3S
Average Mass959.7880 Da
Monoisotopic Mass959.23024 Da
IUPAC Name3-hydroxy-3-({2-[(2-{[(3S,5Z)-3-hydroxydodec-5-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
Traditional Name3-hydroxy-3-({2-[(2-{[(3S,5Z)-3-hydroxydodec-5-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(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/C33H56N7O18P3S/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/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b10-9-/t21-,22+,26-,27-,28?,32+/m0/s1
InChI KeyAYORDFMYYBNSBO-JPJFQEQPSA-J
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct Parent3-hydroxyacyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Beta amino acid or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 6-aminopurine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Aminopyrimidine
    • 

  • N-substituted imidazole
    • 

  • Alkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • N-acyl-amine
    • 

  • Monosaccharide
    • 

  • Pyrimidine
    • 

  • Fatty amide
    • 

  • Phosphoric acid ester
    • 

  • Imidolactam
    • 

  • Tetrahydrofuran
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Azole
    • 

  • Thiocarboxylic acid ester
    • 

  • Carbothioic s-ester
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Primary amine
    • 

  • Organic oxide
    • 

  • Amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic anion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.44ALOGPS
logP-3.9ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area395.18 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity216.39 m³·mol⁻¹ChemAxon
Polarizability90.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029167  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481515  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available