NP-MRD: Showing NP-Card for Retinestatin (NP0332499)

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Record Information

Version

2.0

Created at

2024-02-13 04:00:57 UTC

Updated at

2024-09-03 04:19:25 UTC

NP-MRD ID

NP0332499

Natural Product DOI

https://doi.org/10.57994/1752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Retinestatin

Description

Retinestatin belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Retinestatin was first documented in 2024 (PMID: 38442389). Based on a literature review very few articles have been published on Retinestatin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02132404012D          

 37 38  0  0  1  0            999 V2000
   -2.6577   -4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7346   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -2.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0095   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -3.4906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0594   -4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   -5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220   -6.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -7.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -7.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -9.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -9.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -3.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -2.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -3.2955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9021   -3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -2.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 12 15  1  6  0  0  0
 11 16  1  1  0  0  0
 10 17  1  0  0  0  0
 18 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 20 30  1  1  0  0  0
 18 31  1  1  0  0  0
  8 32  1  1  0  0  0
  7 33  1  1  0  0  0
  6 34  1  1  0  0  0
  5 35  1  0  0  0  0
 35  2  1  0  0  0  0
 35 36  1  1  0  0  0
  3 37  2  0  0  0  0
M  END


  Mrv2104 02132404012D          

 37 38  0  0  1  0            999 V2000
   -2.6577   -4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7346   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -2.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0095   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -3.4906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0594   -4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   -5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220   -6.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -7.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -7.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -9.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -9.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -3.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -2.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -3.2955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9021   -3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -2.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 12 15  1  6  0  0  0
 11 16  1  1  0  0  0
 10 17  1  0  0  0  0
 18 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 20 30  1  1  0  0  0
 18 31  1  1  0  0  0
  8 32  1  1  0  0  0
  7 33  1  1  0  0  0
  6 34  1  1  0  0  0
  5 35  1  0  0  0  0
 35  2  1  0  0  0  0
 35 36  1  1  0  0  0
  3 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\C=C\C=C\[C@@H](O)C[C@]1(O)O[C@H](C[C@H](O)[C@@H](O)[C@H](O)[C@H]2OC(=O)[C@@H](C)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O12/c1-3-4-5-6-7-8-9-10-14(26)12-25(35)23(33)21(32)19(30)16(37-25)11-15(27)18(29)20(31)22-17(28)13(2)24(34)36-22/h5-10,13-23,26-33,35H,3-4,11-12H2,1-2H3/b6-5+,8-7+,10-9+/t13-,14+,15-,16+,17-,18+,19+,20-,21-,22-,23-,25-/m0/s1

> <INCHI_KEY>
MRCPQBDIQZUMSK-SZPBRFHXSA-N

> <FORMULA>
C25H40O12

> <MOLECULAR_WEIGHT>
532.583

> <EXACT_MASS>
532.251976728

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.54710287114179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5S)-4-hydroxy-3-methyl-5-[(1S,2R,3S)-1,2,3-trihydroxy-4-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2S,3E,5E,7E)-2-hydroxyundeca-3,5,7-trien-1-yl]oxan-2-yl]butyl]oxolan-2-one

> <JCHEM_LOGP>
-1.4759700856666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.376414866366801

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.913818085044447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.221743522007165

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
131.3726

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5S)-4-hydroxy-3-methyl-5-[(1S,2R,3S)-1,2,3-trihydroxy-4-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2S,3E,5E,7E)-2-hydroxyundeca-3,5,7-trien-1-yl]oxan-2-yl]butyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-FEB-24         0                                  
HETATM    1  C   UNK     0      -4.961  -7.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.335  -6.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.105  -5.138   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.074  -3.994   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.484  -5.156   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.761  -6.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.578  -7.822   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.855  -9.181   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.671 -10.487   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.948 -11.847   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.764 -13.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.041 -14.513   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.857 -15.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.134 -17.179   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.950 -18.485   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.222  -6.569   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.207  -3.904   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.828  -6.152   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.684  -7.182   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.636  -4.977   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8   33                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17   10   18                                                       
CONECT   18   17   13   19   31                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   20                                                            
CONECT   31   18                                                            
CONECT   32    8                                                            
CONECT   33    7                                                            
CONECT   34    6                                                            
CONECT   35    5    2   36                                                  
CONECT   36   35                                                            
CONECT   37    3                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₀O₁₂

Average Mass

532.5830 Da

Monoisotopic Mass

532.25198 Da

IUPAC Name

(3S,4S,5S)-4-hydroxy-3-methyl-5-[(1S,2R,3S)-1,2,3-trihydroxy-4-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2S,3E,5E,7E)-2-hydroxyundeca-3,5,7-trien-1-yl]oxan-2-yl]butyl]oxolan-2-one

Traditional Name

(3S,4S,5S)-4-hydroxy-3-methyl-5-[(1S,2R,3S)-1,2,3-trihydroxy-4-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2S,3E,5E,7E)-2-hydroxyundeca-3,5,7-trien-1-yl]oxan-2-yl]butyl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

CCC\C=C\C=C\C=C\[C@@H](O)C[C@]1(O)O[C@H](C[C@H](O)[C@@H](O)[C@H](O)[C@H]2OC(=O)[C@@H](C)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C25H40O12/c1-3-4-5-6-7-8-9-10-14(26)12-25(35)23(33)21(32)19(30)16(37-25)11-15(27)18(29)20(31)22-17(28)13(2)24(34)36-22/h5-10,13-23,26-33,35H,3-4,11-12H2,1-2H3/b6-5+,8-7+,10-9+/t13-,14+,15-,16+,17-,18+,19+,20-,21-,22-,23-,25-/m0/s1

InChI Key

MRCPQBDIQZUMSK-SZPBRFHXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)	2019-22632@snu.ac.kr	Natural Products Research Institute, College of Pharmacy, Seoul National University	Thanh-Hau Huynh	2024-05-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	2019-22632@snu.ac.kr	Natural Products Research Institute, College of Pharmacy, Seoul National University	Thanh-Hau Huynh	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	2019-22632@snu.ac.kr	Natural Products Research Institute, College of Pharmacy, Seoul National University	Thanh-Hau Huynh	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	2019-22632@snu.ac.kr	Natural Products Research Institute, College of Pharmacy, Seoul National University	Thanh-Hau Huynh	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	2019-22632@snu.ac.kr	Natural Products Research Institute, College of Pharmacy, Seoul National University	Thanh-Hau Huynh	2024-05-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	2019-22632@snu.ac.kr	Natural Products Research Institute, College of Pharmacy, Seoul National University	Thanh-Hau Huynh	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)	2019-22632@snu.ac.kr	Natural Products Research Institute, College of Pharmacy, Seoul National University	Thanh-Hau Huynh	2024-05-02	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	2019-22632@snu.ac.kr	Natural Products Research Institute, College of Pharmacy, Seoul National University	Thanh-Hau Huynh	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	2019-22632@snu.ac.kr	Natural Products Research Institute, College of Pharmacy, Seoul National University	Thanh-Hau Huynh	2024-05-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	2019-22632@snu.ac.kr	Natural Products Research Institute, College of Pharmacy, Seoul National University	Thanh-Hau Huynh	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	2019-22632@snu.ac.kr	Natural Products Research Institute, College of Pharmacy, Seoul National University	Thanh-Hau Huynh	2024-05-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp.		Not Available
sp.		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Beta-hydroxy acid
Oxane
Monosaccharide
Hydroxy acid
Hemiketal
Gamma butyrolactone
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-1.5	ChemAxon
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	131.37 m³·mol⁻¹	ChemAxon
Polarizability	55.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

171038066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huynh TH, Kim HK, Lee J, Ban YH, Jang YJ, Heo BE, Nguyen TQ, An JS, Kwon Y, Nam SJ, Jang J, Oh KB, Shin MK, Oh DC: Retinestatin, a Polyol Polyketide from a Termite Nest-Derived Streptomyces sp. J Nat Prod. 2024 Mar 22;87(3):591-599. doi: 10.1021/acs.jnatprod.3c01043. Epub 2024 Mar 5. [PubMed:38442389 ]

Showing NP-Card for Retinestatin (NP0332499)

MOL for NP0332499 (Retinestatin)

3D MOL for NP0332499 (Retinestatin)

3D SDF for NP0332499 (Retinestatin)

3D-SDF for NP0332499 (Retinestatin)

PDB for NP0332499 (Retinestatin)

3D PDB for NP0332499 (Retinestatin)

SMILES for NP0332499 (Retinestatin)

INCHI for NP0332499 (Retinestatin)

Structure for NP0332499 (Retinestatin)

3D Structure for NP0332499 (Retinestatin)