NP-MRD: Showing NP-Card for (1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid (NP0012446)

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Record Information

Version

2.0

Created at

2021-01-05 21:49:29 UTC

Updated at

2021-07-15 17:11:47 UTC

NP-MRD ID

NP0012446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid

Provided By

NPAtlas

Description

(1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid is found in Penicillium and Penicillium corylophilum. Based on a literature review very few articles have been published on (1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117083D          

 48 49  0  0  0  0            999 V2000
    7.3855   -0.2312    0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871   -0.1502   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969   -0.2217   -1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    0.0148    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    0.0860    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402    0.0078    2.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.2454    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.3294    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    0.2597   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    0.1021   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    0.0437   -2.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.3493   -1.9576 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4952   -0.0755   -3.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -0.5154   -1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    0.0585   -0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8009   -1.0197   -0.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7201   -0.6279    0.9848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6229    0.5328    0.6517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4845    0.2291   -0.5143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3981   -0.9370   -0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3850   -0.8419    0.7456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2845    0.3634    0.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1842    0.4125    1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613    0.5056    0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8376    0.3867   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   -0.0954    2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.3003    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -0.0508   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    1.3589   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -1.0318   -3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7510    1.3072    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8512    0.1799   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 24  8  1  0  0  0  0
  3 25  1  0  0  0  0
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 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    7.3855   -0.2312    0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871   -0.1502   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969   -0.2217   -1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    0.0148    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    0.0860    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402    0.0078    2.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.2454    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117083D          

 48 49  0  0  0  0            999 V2000
    7.3855   -0.2312    0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871   -0.1502   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
 24  8  1  0  0  0  0
  3 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  6  0  0  0
 13 30  1  0  0  0  0
 15 31  1  6  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C2C(=C1O[H])[C@@]([H])(O[H])O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O7/c18-7-5-3-1-2-4-6-11-8-10-9-12(19)14(16(21)22)15(20)13(10)17(23)24-11/h9,11,17-20,23H,1-8H2,(H,21,22)/t11-,17-/m0/s1

> <INCHI_KEY>
XYOMNNRURKEWJB-GTNSWQLSSA-N

> <FORMULA>
C17H24O7

> <MOLECULAR_WEIGHT>
340.372

> <EXACT_MASS>
340.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.640556023514485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
3.6004015096666664

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.427749283742585

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5582050512470578

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9905646741894172

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
87.05909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    7.3855   -0.2312    0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871   -0.1502   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969   -0.2217   -1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    0.0148    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    0.0860    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402    0.0078    2.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.2454    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.3294    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    0.2597   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    0.1021   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    0.0437   -2.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.3493   -1.9576 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4952   -0.0755   -3.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -0.5154   -1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    0.0585   -0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8009   -1.0197   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.6279    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    0.5328    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    0.2291   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -0.9370   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850   -0.8419    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845    0.3634    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1842    0.4125    1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613    0.5056    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    0.3867   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   -0.0954    2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.3003    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -0.0508   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    1.3589   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -1.0318   -3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    0.9039   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -1.4501   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -1.8556    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -0.4557    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -1.5086    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    1.3960    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.7991    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    1.1376   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    0.0610   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877   -1.0416   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -1.8842   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -1.7269    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -0.8822    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7510    1.3072    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8512    0.1799   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7213    0.1054    2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.6231    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    0.0083    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 15 24  1  0
 10  4  1  0
 24  8  1  0
  3 25  1  0
  6 26  1  0
  7 27  1  0
 11 28  1  0
 12 29  1  6
 13 30  1  0
 15 31  1  6
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  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  O   UNK     0       7.386  -0.231   0.782  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.587  -0.150  -0.160  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.097  -0.222  -1.432  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.158   0.015   0.055  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.652   0.086   1.344  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.440   0.008   2.451  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.272   0.245   1.540  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.435   0.329   0.451  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.926   0.260  -0.828  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.290   0.102  -1.038  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.684   0.044  -2.325  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.972   0.349  -1.958  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.495  -0.076  -3.156  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.911  -0.515  -1.588  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.154   0.059  -0.567  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.801  -1.020  -0.109  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.720  -0.628   0.985  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.623   0.533   0.652  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.485   0.229  -0.514  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.398  -0.937  -0.370  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.385  -0.842   0.746  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.285   0.363   0.565  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.184   0.413   1.622  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.961   0.506   0.618  0.00  0.00           C+0
HETATM   25  H   UNK     0       7.838   0.387  -1.793  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.365  -0.095   2.670  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.884   0.300   2.561  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.464  -0.051  -2.860  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.510   1.359  -2.042  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.680  -1.032  -3.146  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.381   0.904  -1.055  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.371  -1.450  -0.960  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.164  -1.856   0.270  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.266  -0.456   1.957  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.414  -1.509   1.135  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.963   1.396   0.425  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.164   0.799   1.575  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.089   1.138  -0.762  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.833   0.061  -1.397  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.988  -1.042  -1.319  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.824  -1.884  -0.287  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.054  -1.727   0.677  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.931  -0.882   1.752  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.751   1.307   0.504  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.851   0.180  -0.388  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.721   0.105   2.447  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.820   1.623   0.705  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.665   0.008   1.563  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   25                                                       
CONECT    4    2    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   26                                                       
CONECT    7    5    8   27                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11    4                                                  
CONECT   11   10   28                                                       
CONECT   12    9   13   14   29                                             
CONECT   13   12   30                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   24   31                                             
CONECT   16   15   17   32   33                                             
CONECT   17   16   18   34   35                                             
CONECT   18   17   19   36   37                                             
CONECT   19   18   20   38   39                                             
CONECT   20   19   21   40   41                                             
CONECT   21   20   22   42   43                                             
CONECT   22   21   23   44   45                                             
CONECT   23   22   46                                                       
CONECT   24   15    8   47   48                                             
CONECT   25    3                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
    7.3855   -0.2312    0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871   -0.1502   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969   -0.2217   -1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    0.0148    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    0.0860    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402    0.0078    2.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.2454    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.3294    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    0.2597   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    0.1021   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    0.0437   -2.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.3493   -1.9576 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4952   -0.0755   -3.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -0.5154   -1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    0.0585   -0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8009   -1.0197   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.6279    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    0.5328    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    0.2291   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -0.9370   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850   -0.8419    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845    0.3634    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1842    0.4125    1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613    0.5056    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    0.3867   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   -0.0954    2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.3003    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -0.0508   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    1.3589   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -1.0318   -3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    0.9039   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -1.4501   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -1.8556    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -0.4557    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -1.5086    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    1.3960    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.7991    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    1.1376   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    0.0610   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877   -1.0416   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -1.8842   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -1.7269    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -0.8822    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7510    1.3072    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8512    0.1799   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7213    0.1054    2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.6231    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    0.0083    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 15 24  1  0
 10  4  1  0
 24  8  1  0
  3 25  1  0
  6 26  1  0
  7 27  1  0
 11 28  1  0
 12 29  1  6
 13 30  1  0
 15 31  1  6
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3S)-1,6,8-Trihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylate	Generator

Chemical Formula

C₁₇H₂₄O₇

Average Mass

340.3720 Da

Monoisotopic Mass

340.15220 Da

IUPAC Name

(1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

Traditional Name

(1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCCCCCCC[C@H]1CC2=CC(O)=C(C(O)=O)C(O)=C2[C@@H](O)O1

InChI Identifier

InChI=1S/C17H24O7/c18-7-5-3-1-2-4-6-11-8-10-9-12(19)14(16(21)22)15(20)13(10)17(23)24-11/h9,11,17-20,23H,1-8H2,(H,21,22)/t11-,17-/m0/s1

InChI Key

XYOMNNRURKEWJB-GTNSWQLSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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	24456578
Penicillium corylophilum	LOTUS Database	35616633

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	1.87	ALOGPS
logP	3.6	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.56	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.06 m³·mol⁻¹	ChemAxon
Polarizability	35.64 Å³	ChemAxon
Number of Rings	2	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

NPA009518

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30900744

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76321221

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid (NP0012446)

MOL for NP0012446 ((1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid)

3D MOL for NP0012446 ((1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid)

3D SDF for NP0012446 ((1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid)

3D-SDF for NP0012446 ((1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid)

PDB for NP0012446 ((1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid)

3D PDB for NP0012446 ((1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid)

SMILES for NP0012446 ((1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid)

INCHI for NP0012446 ((1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid)

Structure for NP0012446 ((1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid)

3D Structure for NP0012446 ((1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid)