NP-MRD: Showing NP-Card for (7S,11S)-(+)-12-acetoxysydonic acid (NP0009163)

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Record Information

Version

2.0

Created at

2020-12-09 06:35:56 UTC

Updated at

2021-07-15 17:02:29 UTC

NP-MRD ID

NP0009163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7S,11S)-(+)-12-acetoxysydonic acid

Provided By

NPAtlas

Description

12-ACETOXYSYDONIC ACID is also known as 12-acetoxysydonate. (7S,11S)-(+)-12-acetoxysydonic acid is found in Penicillium. (7S,11S)-(+)-12-acetoxysydonic acid was first documented in 2010 (PMID: 20415462). Based on a literature review very few articles have been published on 12-ACETOXYSYDONIC ACID.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106333D          

 47 47  0  0  0  0            999 V2000
    6.4228   -2.0241    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -0.9476    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1115   -1.0627    0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.1364    0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6040    0.2019   -0.9261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0839   -0.9387   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    1.4806   -1.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.6508   -0.1823    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3749    0.5697   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
    6.4228   -2.0241    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -0.9476    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0605   -0.1364    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242106333D          

 47 47  0  0  0  0            999 V2000
    6.4228   -2.0241    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -0.9476    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(C(O[H])=C1[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O6/c1-11(10-23-12(2)18)5-4-8-17(3,22)14-7-6-13(16(20)21)9-15(14)19/h6-7,9,11,19,22H,4-5,8,10H2,1-3H3,(H,20,21)/t11-,17-/m0/s1

> <INCHI_KEY>
XJSUDGJMDALOTG-GTNSWQLSSA-N

> <FORMULA>
C17H24O6

> <MOLECULAR_WEIGHT>
324.373

> <EXACT_MASS>
324.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.73909567652754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-7-(acetyloxy)-2-hydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.482713338

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.878914104851878

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.830813652211592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2374058330856927

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
85.04679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-7-(acetyloxy)-2-hydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
    6.4228   -2.0241    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -0.9476    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346    0.0770   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.0627    0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.1364    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.2019   -0.9261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0839   -0.9387   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    1.4806   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    2.1475   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    1.7327   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.5953    0.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4700    0.9467    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -0.5621   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    0.3791    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    1.1709   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    0.9907   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901    0.0164    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508   -0.1823    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3749    0.5697   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441   -1.1433    1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -0.7734    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -0.6001    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -1.4277    1.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -1.6798    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -2.9469    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312   -2.1494   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    0.7339    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -0.6311    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.3261   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -1.8310   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -0.5967   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -1.2783   -2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    1.4598   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    2.2824   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    3.1702   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    2.6264    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    2.6008   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    1.5088   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    2.0504    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.3304    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    0.8501    2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -1.0222   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.9508   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714    1.6245   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3880   -2.0971    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -1.5529    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -1.4164    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 22 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  6
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.423  -2.024   0.233  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.381  -0.948   0.072  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.735   0.077  -0.522  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.112  -1.063   0.540  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.061  -0.136   0.445  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.604   0.202  -0.926  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.084  -0.939  -1.746  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.004   1.481  -1.215  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.871   2.147  -0.661  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.525   1.733  -0.580  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.886   0.595   0.310  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.470   0.947   1.748  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.306  -0.562  -0.068  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.395   0.379   0.303  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.227   1.171  -0.445  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.622   0.991  -0.412  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.190   0.016   0.370  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.651  -0.182   0.414  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.375   0.570  -0.289  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.244  -1.143   1.182  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.355  -0.773   1.114  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.956  -0.600   1.087  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.170  -1.428   1.851  0.00  0.00           O+0
HETATM   24  H   UNK     0       7.074  -1.680   1.065  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.922  -2.947   0.582  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.031  -2.149  -0.662  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.304   0.734   1.077  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.199  -0.631   0.979  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.690   0.326  -1.455  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.859  -1.831  -1.122  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.194  -0.597  -2.340  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.801  -1.278  -2.522  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.818   1.460  -2.374  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.871   2.282  -1.255  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.811   3.170  -1.248  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.106   2.626   0.376  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.194   2.601  -0.227  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.979   1.509  -1.593  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.224   2.050   1.797  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.338   0.330   2.118  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.353   0.850   2.402  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.731  -1.022  -0.814  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.827   1.951  -1.079  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.271   1.625  -1.009  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.388  -2.097   0.870  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.765  -1.553   1.743  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.186  -1.416   1.885  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27   28                                             
CONECT    6    5    7    8   29                                             
CONECT    7    6   30   31   32                                             
CONECT    8    6    9   33   34                                             
CONECT    9    8   10   35   36                                             
CONECT   10    9   11   37   38                                             
CONECT   11   10   12   13   14                                             
CONECT   12   11   39   40   41                                             
CONECT   13   11   42                                                       
CONECT   14   11   15   22                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   45                                                       
CONECT   21   17   22   46                                                  
CONECT   22   21   23   14                                                  
CONECT   23   22   47                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

RDKit          3D

47 47  0  0  0  0  0  0  0  0999 V2000
    6.4228   -2.0241    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -0.9476    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346    0.0770   -0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.0627    0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -0.1364    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.2019   -0.9261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0839   -0.9387   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    1.4806   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    2.1475   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    1.7327   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.5953    0.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4700    0.9467    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -0.5621   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    0.3791    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    1.1709   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    0.9907   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901    0.0164    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508   -0.1823    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3749    0.5697   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441   -1.1433    1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -0.7734    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -0.6001    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -1.4277    1.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -1.6798    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -2.9469    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312   -2.1494   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    0.7339    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -0.6311    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.3261   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -1.8310   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -0.5967   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -1.2783   -2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    1.4598   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    2.2824   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    3.1702   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    2.6264    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    2.6008   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    1.5088   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    2.0504    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.3304    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    0.8501    2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -1.0222   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.9508   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714    1.6245   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3880   -2.0971    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -1.5529    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -1.4164    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 22 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  6
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
12-ACETOXYSYDONate	Generator
4-((2S,6S)-7-Acetoxy-2-hydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid	MeSH
4-[(2S,6S)-7-(Acetyloxy)-2-hydroxy-6-methylheptan-2-yl]-3-hydroxybenzoate	Generator

Chemical Formula

C₁₇H₂₄O₆

Average Mass

324.3730 Da

Monoisotopic Mass

324.15729 Da

IUPAC Name

4-[(2S)-7-(acetyloxy)-2-hydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid

Traditional Name

4-[(2S)-7-(acetyloxy)-2-hydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](CCC[C@](C)(O)C1=C(O)C=C(C=C1)C(O)=O)COC(C)=O

InChI Identifier

InChI=1S/C17H24O6/c1-11(10-23-12(2)18)5-4-8-17(3,22)14-7-6-13(16(20)21)9-15(14)19/h6-7,9,11,19,22H,4-5,8,10H2,1-3H3,(H,20,21)/t11-,17-/m0/s1

InChI Key

XJSUDGJMDALOTG-GTNSWQLSSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Penicillium	NPAtlas	20415462

Chemical Taxonomy

Classification

Not classified

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	2.52	ALOGPS
logP	2.48	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	85.05 m³·mol⁻¹	ChemAxon
Polarizability	34.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014198

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24669524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46831973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu Z, Zhu H, Fu P, Wang Y, Zhang Z, Lin H, Liu P, Zhuang Y, Hong K, Zhu W: Cytotoxic polyphenols from the marine-derived fungus Penicillium expansum. J Nat Prod. 2010 May 28;73(5):911-4. doi: 10.1021/np100059m. [PubMed:20415462 ]

Showing NP-Card for (7S,11S)-(+)-12-acetoxysydonic acid (NP0009163)

MOL for NP0009163 ((7S,11S)-(+)-12-acetoxysydonic acid)

3D MOL for NP0009163 ((7S,11S)-(+)-12-acetoxysydonic acid)

3D SDF for NP0009163 ((7S,11S)-(+)-12-acetoxysydonic acid)

3D-SDF for NP0009163 ((7S,11S)-(+)-12-acetoxysydonic acid)

PDB for NP0009163 ((7S,11S)-(+)-12-acetoxysydonic acid)

3D PDB for NP0009163 ((7S,11S)-(+)-12-acetoxysydonic acid)

SMILES for NP0009163 ((7S,11S)-(+)-12-acetoxysydonic acid)

INCHI for NP0009163 ((7S,11S)-(+)-12-acetoxysydonic acid)

Structure for NP0009163 ((7S,11S)-(+)-12-acetoxysydonic acid)

3D Structure for NP0009163 ((7S,11S)-(+)-12-acetoxysydonic acid)