NP-MRD: Showing NP-Card for (2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate (NP0328340)

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Record Information

Version

1.0

Created at

2022-09-12 11:43:45 UTC

Updated at

2022-09-12 11:43:46 UTC

NP-MRD ID

NP0328340

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate

Description

Scupontin E belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. It was first documented in 2022 (PMID: 36130843). Based on a literature review a significant number of articles have been published on Scupontin E (PMID: 36130840) (PMID: 36130786) (PMID: 36130751) (PMID: 36130736).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213432D          

 47 51  0  0  1  0            999 V2000
    2.8837   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -0.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5783   -0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4223   -1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -0.0149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4111    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1172   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -1.2351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0258    2.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
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  9 19  1  0  0  0  0
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  5 27  1  0  0  0  0
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 32 33  1  0  0  0  0
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M  END

     RDKit          3D

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  8 55  1  0
  8 56  1  0
  8 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  1
 12 62  1  0
 12 63  1  0
 13 64  1  6
 14 65  1  0
 15 66  1  0
 17 67  1  6
 19 68  1  6
 20 69  1  0
 20 70  1  0
 21 71  1  6
 22 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 25 76  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
M  END


  Mrv1652309122213432D          

 47 51  0  0  1  0            999 V2000
    2.8837   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -0.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5783   -0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4223   -1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -0.0149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4111    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -0.6084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1172   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -1.2351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2072   -1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -2.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -1.8081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1569   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    0.7388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1235    1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    2.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0258    2.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    1.5787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4319    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
  5 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0328340

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)C[C@]21CO1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O13/c1-18-9-27(46-22(5)36)34(17-42-28(38)11-20(3)45-30(40)12-21(4)44-29(39)10-19(2)35)25(14-24(37)15-33(34)16-43-33)32(18,6)26-13-23-7-8-41-31(23)47-26/h7-8,18-21,23-27,31,35,37H,9-17H2,1-6H3/t18-,19+,20+,21+,23-,24-,25-,26+,27+,31+,32+,33+,34+/m1/s1

> <INCHI_KEY>
JWDRSFRYICOIEM-UXPCWUPVSA-N

> <FORMULA>
C34H50O13

> <MOLECULAR_WEIGHT>
666.761

> <EXACT_MASS>
666.32514167

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.314186917298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-{[(2S)-4-{[(1R,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aS)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methoxy}-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3S)-3-hydroxybutanoate

> <JCHEM_LOGP>
1.203869980333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.598811093667294

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.959534179061148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6206834379323016

> <JCHEM_POLAR_SURFACE_AREA>
176.65

> <JCHEM_REFRACTIVITY>
162.72750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-{[(2S)-4-[(1R,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aS)-2H,3H,3aH,6aH-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3S)-3-hydroxybutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       5.383  -2.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.009  -0.791   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.541  -0.630   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.104   0.455   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.573   0.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.946  -1.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.415  -1.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.788  -2.681   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.509  -0.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.767   0.833   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.560  -1.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.085  -0.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.760  -2.305   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.120  -3.028   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.853  -4.545   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.328  -4.759   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.653  -3.375   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.293  -2.652   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.136   1.379   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.231   2.625   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.857   4.032   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.048   5.278   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.389   4.193   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.294   2.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.540   3.852   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.701   2.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.914  -0.135   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   19                                             
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   11                                                       
CONECT   19    9   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24   26                                                       
CONECT   26   25   24                                                       
CONECT   27   24    5   19   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₁₃

Average Mass

666.7610 Da

Monoisotopic Mass

666.32514 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)C[C@]21CO1)OC(C)=O

InChI Identifier

InChI=1S/C34H50O13/c1-18-9-27(46-22(5)36)34(17-42-28(38)11-20(3)45-30(40)12-21(4)44-29(39)10-19(2)35)25(14-24(37)15-33(34)16-43-33)32(18,6)26-13-23-7-8-41-31(23)47-26/h7-8,18-21,23-27,31,35,37H,9-17H2,1-6H3/t18-,19+,20+,21+,23-,24-,25-,26+,27+,31+,32+,33+,34+/m1/s1

InChI Key

JWDRSFRYICOIEM-UXPCWUPVSA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Furofuran
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
Fatty acyl
Cyclic alcohol
Dihydrofuran
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Oxirane
Dialkyl ether
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00050227

Chemspider ID

8851267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10675919

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
McCartney A, Phillips D, James M, Chan O, Neder JA, de-Torres JP, Domnik NJ, Crinion SJ: Ventilatory neural drive in chronically hypercapnic patients with COPD: effects of sleep and nocturnal noninvasive ventilation. Eur Respir Rev. 2022 Sep 20;31(165). pii: 31/165/220069. doi: 10.1183/16000617.0069-2022. Print 2022 Sep 30. [PubMed:36130786 ]
Windle G, Flynn G, Hoare Z, Masterson-Algar P, Egan K, Edwards RT, Jones C, Spector A, Algar-Skaife K, Hughes G, Brocklehurst P, Goulden N, Skelhorn D, Stott J: Effects of an e-health intervention 'iSupport' for reducing distress of dementia carers: protocol for a randomised controlled trial and feasibility study. BMJ Open. 2022 Sep 21;12(9):e064314. doi: 10.1136/bmjopen-2022-064314. [PubMed:36130751 ]
Scheuren PS, De Schoenmacker I, Rosner J, Brunner F, Curt A, Hubli M: Pain-autonomic measures reveal nociceptive sensitization in complex regional pain syndrome. Eur J Pain. 2022 Sep 21. doi: 10.1002/ejp.2040. [PubMed:36130736 ]
LOTUS database [Link]

Showing NP-Card for (2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate (NP0328340)

MOL for NP0328340 ((2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate)

3D MOL for NP0328340 ((2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate)

3D SDF for NP0328340 ((2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate)

3D-SDF for NP0328340 ((2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate)

PDB for NP0328340 ((2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate)

3D PDB for NP0328340 ((2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate)

SMILES for NP0328340 ((2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate)

INCHI for NP0328340 ((2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate)

Structure for NP0328340 ((2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate)

3D Structure for NP0328340 ((2s)-4-{[(2s)-4-[(1r,3r,4ar,5s,6r,8s,8ar)-5-[(2s,3as,6as)-2h,3h,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3s)-3-hydroxybutanoate)