NP-MRD: Showing NP-Card for 3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid (NP0152117)

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Record Information

Version

2.0

Created at

2022-09-02 08:32:14 UTC

Updated at

2022-09-02 08:32:14 UTC

NP-MRD ID

NP0152117

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid

Description

3-[(3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl)oxy]decanoic acid belongs to the class of organic compounds known as rhamnolipids. These are glycolipids structurally characterized by a glycosyl head group, in this case a rhamnose moiety, and a 3-(hydroxyalkanoyloxy)alkanoic acid (HAA) fatty acid tail. Based on a literature review very few articles have been published on 3-[(3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl)oxy]decanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210322D          

 37 37  0  0  1  0            999 V2000
    1.8452  -13.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247  -12.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806  -12.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602  -11.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161  -10.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957  -10.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -9.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870   -8.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634   -8.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -8.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -7.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -8.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6494   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8321   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1193   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -7.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0548   -6.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9902   -5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.6149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2375   -6.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9257   -7.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225   -7.6950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3666   -8.5052    0.0000 O   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
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 10 27  1  0  0  0  0
 28 27  1  6  0  0  0
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 32 33  1  6  0  0  0
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 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022210322D          

 37 37  0  0  1  0            999 V2000
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    2.3129   -6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -6.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -6.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -5.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -7.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0548   -6.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343   -6.0748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9902   -5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.6149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2375   -6.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9257   -7.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225   -7.6950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3666   -8.5052    0.0000 O   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  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  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
 15 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
 10 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0152117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(CC(O)=O)OC(=O)CC(C\C=C\CCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H50O9/c1-4-6-8-10-11-13-15-17-22(37-28-27(34)26(33)25(32)20(3)35-28)19-24(31)36-21(18-23(29)30)16-14-12-9-7-5-2/h13,15,20-22,25-28,32-34H,4-12,14,16-19H2,1-3H3,(H,29,30)/b15-13+/t20-,21?,22?,25-,26+,27+,28-/m0/s1

> <INCHI_KEY>
DCIJAGJQBHKBNH-IWRMTKMNSA-N

> <FORMULA>
C28H50O9

> <MOLECULAR_WEIGHT>
530.699

> <EXACT_MASS>
530.34548319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.11995640823609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(5E)-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.184480560333332

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.224344916153626

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.214317212197183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61218257096957

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
139.68219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(5E)-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.444 -24.446   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.899 -23.942   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.191 -22.429   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.646 -21.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.937 -20.413   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.392 -19.909   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.683 -18.397   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.138 -17.893   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.429 -16.380   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.265 -15.372   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.810 -15.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.646 -14.868   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.937 -13.356   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.191 -15.372   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.026 -14.364   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.571 -14.868   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.407 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.048 -14.364   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.212 -13.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.831 -12.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.287 -13.356   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.317 -12.852   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.153 -11.844   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.698 -12.348   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.444 -10.331   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.556 -13.860   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.011 -13.356   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.302 -11.844   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.757 -11.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.048  -9.827   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.922 -12.348   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.377 -11.844   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.630 -13.860   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.795 -14.868   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.175 -14.364   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.884 -15.876   0.000  0.00  0.00           O+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   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   28   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

View in JSmol

Synonyms

Value	Source
3-[(3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl)oxy]decanoate	Generator

Chemical Formula

C₂₈H₅₀O₉

Average Mass

530.6990 Da

Monoisotopic Mass

530.34548 Da

IUPAC Name

3-{[(5E)-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid

Traditional Name

3-{[(5E)-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(CC(O)=O)OC(=O)CC(C\C=C\CCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C28H50O9/c1-4-6-8-10-11-13-15-17-22(37-28-27(34)26(33)25(32)20(3)35-28)19-24(31)36-21(18-23(29)30)16-14-12-9-7-5-2/h13,15,20-22,25-28,32-34H,4-12,14,16-19H2,1-3H3,(H,29,30)/b15-13+/t20-,21?,22?,25-,26+,27+,28-/m0/s1

InChI Key

DCIJAGJQBHKBNH-IWRMTKMNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnolipids. These are glycolipids structurally characterized by a glycosyl head group, in this case a rhamnose moiety, and a 3-(hydroxyalkanoyloxy)alkanoic acid (HAA) fatty acid tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Rhamnolipids

Alternative Parents

Substituents

Mono-rhamnolipid
Rhamnolipid
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Medium-chain fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Fatty acid ester
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.53	ALOGPS
logP	5.18	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	139.68 m³·mol⁻¹	ChemAxon
Polarizability	60.12 Å³	ChemAxon
Number of Rings	1	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

58196838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590373

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid (NP0152117)

MOL for NP0152117 (3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid)

3D MOL for NP0152117 (3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid)

3D SDF for NP0152117 (3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid)

3D-SDF for NP0152117 (3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid)

PDB for NP0152117 (3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid)

3D PDB for NP0152117 (3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid)

SMILES for NP0152117 (3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid)

INCHI for NP0152117 (3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid)

Structure for NP0152117 (3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid)

3D Structure for NP0152117 (3-{[(5e)-3-{[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}dodec-5-enoyl]oxy}decanoic acid)