NP-MRD: Showing NP-Card for 3-Hydroxyhexdecanedioyl-CoA (NP0339206)

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Record Information

Version

2.0

Created at

2024-09-11 20:24:27 UTC

Updated at

2024-09-11 20:24:27 UTC

NP-MRD ID

NP0339206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Hydroxyhexdecanedioyl-CoA

Description

3-Hydroxyhexdecanedioyl-CoA belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Thus, 3-hydroxyhexdecanedioyl-CoA is considered to be a fatty ester lipid molecule. 3-Hydroxyhexdecanedioyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251208182D          

 68 70  0  0  1  0            999 V2000
   19.9242   -2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1690   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6092   -4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8541   -4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2942   -5.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5391   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9792   -6.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241   -7.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6643   -8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9091   -9.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3494   -9.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5942  -10.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0344  -11.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -11.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7194  -12.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9643  -13.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0840  -12.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
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  9  8  1  0  0  0  0
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 67  1  1  0  0  0  0
 68  1  2  0  0  0  0
M  END


  Mrv0541 02251208182D          

 68 70  0  0  1  0            999 V2000
   19.9242   -2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1690   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6092   -4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8541   -4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2942   -5.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5391   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9792   -6.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 67  1  1  0  0  0  0
 68  1  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t24?,25-,30-,31-,32?,36-/m1/s1

> <INCHI_KEY>
QNUDSTASHBDCFR-BIOGMENVSA-N

> <FORMULA>
C37H64N7O20P3S

> <MOLECULAR_WEIGHT>
1051.925

> <EXACT_MASS>
1051.313967749

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
102.06280806177001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-14-hydroxy-16-oxohexadecanoic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-3.046671282589255

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8331057262330877

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252158902720574

> <JCHEM_PKA_STRONGEST_BASIC>
5.208076584303262

> <JCHEM_POLAR_SURFACE_AREA>
421.15999999999997

> <JCHEM_REFRACTIVITY>
239.82880000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-14-hydroxy-16-oxohexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      37.192  -5.140   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.649  -6.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.604  -7.742   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.061  -9.213   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.016 -10.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.473 -11.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.428 -12.946   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.885 -14.416   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.840 -15.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.297 -17.018   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.252 -18.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.709 -19.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.664 -20.751   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.121 -22.222   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.076 -23.353   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.533 -24.823   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0      32.488 -25.955   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      35.035 -25.163   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      35.623 -22.561   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      18.114 -41.466   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      16.880 -40.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.095 -43.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.553 -43.501   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.410 -41.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.520 -39.745   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      20.474 -42.266   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      19.585 -41.009   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.900 -39.005   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.441 -38.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.854 -45.011   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      16.937 -44.022   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      12.980 -39.725   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      18.697 -46.027   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      14.984 -37.040   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.238 -45.532   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.029 -35.909   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.915 -42.461   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      21.312 -45.505   0.000  0.00  0.00           N+0
HETATM   39  P   UNK     0      12.228 -38.381   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      13.571 -37.629   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.884 -39.134   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.475 -37.038   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      15.572 -34.438   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      15.115 -32.967   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.102 -34.895   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.043 -33.981   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      16.160 -31.836   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      17.205 -30.705   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      15.029 -30.791   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      17.291 -32.881   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      30.986 -25.615   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.941 -26.746   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      28.439 -26.407   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      27.394 -27.538   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.892 -27.199   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.847 -28.330   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      23.345 -27.990   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      22.300 -29.121   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.797 -28.782   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.752 -29.913   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.707 -31.045   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.884 -30.958   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.621 -28.868   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      20.340 -27.312   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      22.757 -30.592   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      27.851 -29.009   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      38.237  -4.009   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      35.690  -4.801   0.000  0.00  0.00           O+0
CONECT    1    2   67   68                                                  
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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   51                                                       
CONECT   18   16                                                            
CONECT   19   14                                                            
CONECT   20   21   22   27                                                  
CONECT   21   20   24   28                                                  
CONECT   22   20   23   31                                                  
CONECT   23   22   30   26                                                  
CONECT   24   21   25   37                                                  
CONECT   25   24   32   29                                                  
CONECT   26   23   27                                                       
CONECT   27   20   26                                                       
CONECT   28   21   29                                                       
CONECT   29   25   28   34                                                  
CONECT   30   23   38   33                                                  
CONECT   31   22   35                                                       
CONECT   32   25   39                                                       
CONECT   33   30   35                                                       
CONECT   34   29   36                                                       
CONECT   35   31   33                                                       
CONECT   36   34   43                                                       
CONECT   37   24                                                            
CONECT   38   30                                                            
CONECT   39   32   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   36   44   45   46                                             
CONECT   44   43   47                                                       
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   44   48   49   50                                             
CONECT   48   47   61                                                       
CONECT   49   47                                                            
CONECT   50   47                                                            
CONECT   51   52   17                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   66                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   62   63                                             
CONECT   61   48   60                                                       
CONECT   62   60                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   58                                                            
CONECT   66   54                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₄N₇O₂₀P₃S

Average Mass

1051.9250 Da

Monoisotopic Mass

1051.31397 Da

IUPAC Name

16-{[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-14-hydroxy-16-oxohexadecanoic acid

Traditional Name

16-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-14-hydroxy-16-oxohexadecanoic acid

CAS Registry Number

Not Available

SMILES

CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t24?,25-,30-,31-,32?,36-/m1/s1

InChI Key

QNUDSTASHBDCFR-BIOGMENVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.88	ALOGPS
logP	-3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	5.21	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	421.16 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	239.83 m³·mol⁻¹	ChemAxon
Polarizability	102.06 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

External Links

HMDB ID

HMDB0013187

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029322

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

53481644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-Hydroxyhexdecanedioyl-CoA (NP0339206)

MOL for NP0339206 (3-Hydroxyhexdecanedioyl-CoA)

3D MOL for NP0339206 (3-Hydroxyhexdecanedioyl-CoA)

3D SDF for NP0339206 (3-Hydroxyhexdecanedioyl-CoA)

3D-SDF for NP0339206 (3-Hydroxyhexdecanedioyl-CoA)

PDB for NP0339206 (3-Hydroxyhexdecanedioyl-CoA)

3D PDB for NP0339206 (3-Hydroxyhexdecanedioyl-CoA)

SMILES for NP0339206 (3-Hydroxyhexdecanedioyl-CoA)

INCHI for NP0339206 (3-Hydroxyhexdecanedioyl-CoA)

Structure for NP0339206 (3-Hydroxyhexdecanedioyl-CoA)

3D Structure for NP0339206 (3-Hydroxyhexdecanedioyl-CoA)