NP-MRD: Showing NP-Card for 3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one (NP0312007)

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Record Information

Version

1.0

Created at

2022-09-11 08:25:00 UTC

Updated at

2022-09-11 08:25:00 UTC

NP-MRD ID

NP0312007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one

Description

Mucoxin, also known as oxetacain or betalgil, belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Mucoxin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Mucoxin has been detected, but not quantified in, alcoholic beverages and fruits. 3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one is found in Annona mucosa. It was first documented in 2000 (PMID: 11413487). This could make mucoxin a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305472D          

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M  END

     RDKit          3D

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 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 44 20  1  0
 43 25  1  0
 41 36  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
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  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
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  8 60  1  0
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 33100  1  0
 33101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 37106  1  0
 38107  1  1
 39108  1  0
 39109  1  0
 39110  1  0
M  END


  Mrv0541 05061305472D          

 44 46  0  0  0  0            999 V2000
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   -6.3206    2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338    2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857   -3.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926   -3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531   -2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    1.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    3.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    0.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246   -1.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051   -2.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    2.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 25 24  1  0  0  0  0
 28  2  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 27  1  0  0  0  0
 33 24  1  0  0  0  0
 33 30  1  0  0  0  0
 34 25  1  0  0  0  0
 35 27  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 36 34  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 41 37  2  0  0  0  0
 42 28  1  0  0  0  0
 42 37  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 44 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)C1CC(O)C(O1)C1CCC(O1)C(O)CCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31(39)35-27-32(40)36(44-35)34-25-24-33(43-34)30(38)22-20-17-18-21-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3

> <INCHI_KEY>
DVOUJRUFCBNRQW-UHFFFAOYSA-N

> <FORMULA>
C37H66O7

> <MOLECULAR_WEIGHT>
622.9157

> <EXACT_MASS>
622.480854466

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
77.69039826554952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(6-hydroxy-6-{5-[3-hydroxy-5-(1-hydroxyoctadecyl)oxolan-2-yl]oxolan-2-yl}hexyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
8.921212847333333

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.114717813169392

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.6412588052779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148666413862129

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
176.045

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-hydroxy-6-{5-[3-hydroxy-5-(1-hydroxyoctadecyl)oxolan-2-yl]oxolan-2-yl}hexyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -23.801   3.906   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.239  -7.928   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.468   4.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.134   3.906   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.800   4.676   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.467   3.906   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.133   4.676   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.799   3.906   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.466   4.676   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.132   3.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.798   4.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.465   3.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.131   4.676   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.797   3.906   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.464   4.676   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.130   3.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.278  -1.589   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.612  -2.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.796   4.676   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.278  -0.049   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.612  -3.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.945   0.721   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.463   3.906   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.450   4.562   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.943   4.882   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.107  -6.201   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.366   2.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.613  -6.521   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.946  -4.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.945   2.261   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.129   4.676   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.872   2.054   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.611   3.031   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.173   3.549   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.205   3.906   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.642   3.388   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.352  -4.043   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.278   3.031   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.129   6.216   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.498   0.647   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.673  -2.537   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.383  -5.187   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.204   2.404   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.611   4.532   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   28                                                            
CONECT    3    1    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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   19                                                       
CONECT   17   18   20                                                       
CONECT   18   17   21                                                       
CONECT   19   16   23                                                       
CONECT   20   17   22                                                       
CONECT   21   18   29                                                       
CONECT   22   20   30                                                       
CONECT   23   19   31                                                       
CONECT   24   25   33                                                       
CONECT   25   24   34                                                       
CONECT   26   28   29                                                       
CONECT   27   32   35                                                       
CONECT   28    2   26   42                                                  
CONECT   29   21   26   37                                                  
CONECT   30   22   33   38                                                  
CONECT   31   23   35   39                                                  
CONECT   32   27   36   40                                                  
CONECT   33   24   30   43                                                  
CONECT   34   25   36   43                                                  
CONECT   35   27   31   44                                                  
CONECT   36   32   34   44                                                  
CONECT   37   29   41   42                                                  
CONECT   38   30                                                            
CONECT   39   31                                                            
CONECT   40   32                                                            
CONECT   41   37                                                            
CONECT   42   28   37                                                       
CONECT   43   33   34                                                       
CONECT   44   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
Betalgil	HMDB
Emoren	HMDB
Mucaine	HMDB
Muthesa	HMDB
Oxaethacainum	HMDB
Oxaine	HMDB
Oxetacain	HMDB
Oxetacaina	HMDB
Oxetacaine	HMDB
Oxetacainum	HMDB
Oxethacaina	HMDB
Oxethacaine	HMDB
Oxethazaine	HMDB
Oxethazaine (JP15/usan)	HMDB
Oxethazine	HMDB
Robercain R	HMDB
Stomacain	HMDB
Strocain	HMDB
Tepilta	HMDB
Therap cat: local anesthetic	HMDB
Topicain	HMDB

Chemical Formula

C₃₇H₆₆O₇

Average Mass

622.9157 Da

Monoisotopic Mass

622.48085 Da

IUPAC Name

3-(6-hydroxy-6-{5-[3-hydroxy-5-(1-hydroxyoctadecyl)oxolan-2-yl]oxolan-2-yl}hexyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(6-hydroxy-6-{5-[3-hydroxy-5-(1-hydroxyoctadecyl)oxolan-2-yl]oxolan-2-yl}hexyl)-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)C1CC(O)C(O1)C1CCC(O1)C(O)CCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31(39)35-27-32(40)36(44-35)34-25-24-33(43-34)30(38)22-20-17-18-21-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3

InChI Key

DVOUJRUFCBNRQW-UHFFFAOYSA-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

Species Name	Source	Reference
Rollinia mucosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
C-glycosyl compound
Glycosyl compound
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	7.18	ALOGPS
logP	8.92	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	176.04 m³·mol⁻¹	ChemAxon
Polarizability	77.69 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

HMDB0031171

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003187

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

72987457

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
LOTUS database [Link]

Showing NP-Card for 3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one (NP0312007)

MOL for NP0312007 (3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one)

3D MOL for NP0312007 (3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one)

3D SDF for NP0312007 (3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one)

3D-SDF for NP0312007 (3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one)

PDB for NP0312007 (3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one)

3D PDB for NP0312007 (3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one)

SMILES for NP0312007 (3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one)

INCHI for NP0312007 (3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one)

Structure for NP0312007 (3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one)

3D Structure for NP0312007 (3-{6-hydroxy-6-[3'-hydroxy-5'-(1-hydroxyoctadecyl)-[2,2'-bioxolan]-5-yl]hexyl}-5-methyl-5h-furan-2-one)