NP-MRD: Showing NP-Card for Cylindrofridin A (NP0014999)

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Record Information

Version

2.0

Created at

2021-01-06 00:08:40 UTC

Updated at

2021-07-15 17:18:45 UTC

NP-MRD ID

NP0014999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cylindrofridin A

Provided By

NPAtlas

Description

Cylindrofridin A is found in Cylindrospermum stagnale and Cylindrospermum stagnale PCC 7417. Cylindrofridin A was first documented in 2016 (PMID: 26684177). Based on a literature review very few articles have been published on Cylindrofridin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117123D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117123D          

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    1.6289   -2.2820   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.1079   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    0.1439    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -2.2580   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -1.9759   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -1.2602   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    0.8812   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -0.7820   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    0.2812   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    1.1047   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    2.9305   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    4.2720   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    4.0038   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.1692    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.2406    4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787   -1.9558    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860   -2.9686    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -0.7807   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 18  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  1  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  6  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  1  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H31ClO4/c1-4-5-9-17(21)10-7-6-8-14(2)20(25-15(3)22)16-11-18(23)13-19(24)12-16/h11-14,17,20,23-24H,4-10H2,1-3H3/t14-,17-,20+/m0/s1

> <INCHI_KEY>
MONOMZXDURAAAV-BKCMZVEJSA-N

> <FORMULA>
C20H31ClO4

> <MOLECULAR_WEIGHT>
370.91

> <EXACT_MASS>
370.1910872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.791714068399884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,7S)-7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
5.8683837106666665

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.553722859690772

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.091417146628148

> <JCHEM_PKA_STRONGEST_BASIC>
-5.67751421319639

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
100.9301

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,7S)-7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
    7.1843    0.6897    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056    1.4862    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    0.5046    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -0.1287    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -1.1438    1.3116 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1562   -2.4766    0.3460 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -0.4612    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.4404    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.6198   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.4574   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -0.6087   -1.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2761   -0.0060   -2.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    0.4356   -0.8137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5162    1.2245   -1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    2.6237   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    3.5034   -2.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772    3.0940   -0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.2106    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.2650    1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.8889    2.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -0.9476    3.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -1.4650    2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718   -1.4129    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5204   -1.9978    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.7970    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2126    1.0902    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941    0.7910    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -0.3862    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891    2.0610    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    2.1659    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    1.0606   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -0.2330   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -0.6012    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    0.7193    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -1.6191    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -0.0083   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.3739    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -1.8234    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -2.2820   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.1079   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    0.1439    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -2.2580   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -1.9759   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -1.2602   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    0.8812   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -0.7820   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    0.2812   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    1.1047   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    2.9305   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    4.2720   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    4.0038   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.1692    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.2406    4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787   -1.9558    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860   -2.9686    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -0.7807   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  6
 12 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 16 49  1  0
 16 50  1  0
 16 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  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       7.184   0.690   1.867  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.206   1.486   1.034  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.172   0.505   0.455  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.519  -0.129   1.660  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.468  -1.144   1.312  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       4.156  -2.477   0.346  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       2.357  -0.461   0.568  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.254  -1.440   0.192  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.200  -0.620  -0.552  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.952  -1.457  -0.985  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.950  -0.609  -1.713  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.276  -0.006  -2.909  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.571   0.436  -0.814  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.516   1.224  -1.529  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.372   2.624  -1.585  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.299   3.503  -2.298  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.377   3.094  -0.974  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.299  -0.211   0.308  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.815  -0.265   1.585  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.557  -0.889   2.587  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.071  -0.948   3.886  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.779  -1.465   2.345  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.272  -1.413   1.059  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.520  -1.998   0.798  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.541  -0.797   0.067  0.00  0.00           C+0
HETATM   26  H   UNK     0       8.213   1.090   1.665  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.994   0.791   2.960  0.00  0.00           H+0
HETATM   28  H   UNK     0       7.175  -0.386   1.636  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.689   2.061   0.227  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.628   2.166   1.706  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.484   1.061  -0.182  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.749  -0.233  -0.137  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.268  -0.601   2.329  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.073   0.719   2.241  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.066  -1.619   2.251  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.805  -0.008  -0.359  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.978   0.374   1.172  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.830  -1.823   1.142  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.629  -2.282  -0.395  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.642  -0.108  -1.424  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.121   0.144   0.176  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.584  -2.258  -1.649  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.423  -1.976  -0.110  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.763  -1.260  -2.111  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.697   0.881  -2.640  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.606  -0.782  -3.339  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.986   0.281  -3.709  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.803   1.105  -0.375  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.883   2.930  -3.042  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.692   4.272  -2.843  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.952   4.004  -1.548  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.870   0.169   1.819  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.259  -0.241   4.568  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.379  -1.956   3.097  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.586  -2.969   0.521  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.966  -0.781  -0.921  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   29   30                                             
CONECT    3    2    4   31   32                                             
CONECT    4    3    5   33   34                                             
CONECT    5    4    6    7   35                                             
CONECT    6    5                                                            
CONECT    7    5    8   36   37                                             
CONECT    8    7    9   38   39                                             
CONECT    9    8   10   40   41                                             
CONECT   10    9   11   42   43                                             
CONECT   11   10   12   13   44                                             
CONECT   12   11   45   46   47                                             
CONECT   13   11   14   18   48                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   49   50   51                                             
CONECT   17   15                                                            
CONECT   18   13   19   25                                                  
CONECT   19   18   20   52                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   53                                                       
CONECT   22   20   23   54                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   55                                                       
CONECT   25   23   18   56                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

RDKit          3D

56 56  0  0  0  0  0  0  0  0999 V2000
    7.1843    0.6897    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056    1.4862    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    0.5046    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -0.1287    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -1.1438    1.3116 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1562   -2.4766    0.3460 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -0.4612    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.4404    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.6198   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.4574   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -0.6087   -1.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5707    0.4356   -0.8137 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5566   -0.8889    2.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -0.9476    3.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -1.4650    2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718   -1.4129    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5204   -1.9978    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.7970    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2126    1.0902    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941    0.7910    2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -0.3862    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891    2.0610    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    2.1659    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    1.0606   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -0.2330   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -0.6012    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    0.7193    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -1.6191    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -0.0083   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.3739    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -1.8234    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -2.2820   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.1079   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    0.1439    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -2.2580   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -1.9759   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -1.2602   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    0.8812   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -0.7820   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    0.2812   -3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    1.1047   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    2.9305   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    4.2720   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    4.0038   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    0.1692    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.2406    4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787   -1.9558    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860   -2.9686    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -0.7807   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  6
 12 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 16 49  1  0
 16 50  1  0
 16 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,2S)-7-Chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetic acid	Generator

Chemical Formula

C₂₀H₃₁ClO₄

Average Mass

370.9100 Da

Monoisotopic Mass

370.19109 Da

IUPAC Name

(1R,2S,7S)-7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate

Traditional Name

(1R,2S,7S)-7-chloro-1-(3,5-dihydroxyphenyl)-2-methylundecyl acetate

CAS Registry Number

Not Available

SMILES

CCCCC(Cl)CCCC[C@H](C)[C@@H](OC(C)=O)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C20H31ClO4/c1-4-5-9-17(21)10-7-6-8-14(2)20(25-15(3)22)16-11-18(23)13-19(24)12-16/h11-14,17,20,23-24H,4-10H2,1-3H3/t14-,17?,20+/m0/s1

InChI Key

MONOMZXDURAAAV-BKCMZVEJSA-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
Cylindrospermum stagnale	LOTUS Database	35616633
Cylindrospermum stagnale PCC 7417	NPAtlas	26684177

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	5.99	ALOGPS
logP	5.87	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	100.93 m³·mol⁻¹	ChemAxon
Polarizability	41.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021813

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58913199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127031267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Preisitsch M, Niedermeyer TH, Heiden SE, Neidhardt I, Kumpfmuller J, Wurster M, Harmrolfs K, Wiesner C, Enke H, Muller R, Mundt S: Cylindrofridins A-C, Linear Cylindrocyclophane-Related Alkylresorcinols from the Cyanobacterium Cylindrospermum stagnale. J Nat Prod. 2016 Jan 22;79(1):106-15. doi: 10.1021/acs.jnatprod.5b00768. Epub 2015 Dec 18. [PubMed:26684177 ]

Showing NP-Card for Cylindrofridin A (NP0014999)

MOL for NP0014999 (Cylindrofridin A)

3D MOL for NP0014999 (Cylindrofridin A)

3D SDF for NP0014999 (Cylindrofridin A)

3D-SDF for NP0014999 (Cylindrofridin A)

PDB for NP0014999 (Cylindrofridin A)

3D PDB for NP0014999 (Cylindrofridin A)

SMILES for NP0014999 (Cylindrofridin A)

INCHI for NP0014999 (Cylindrofridin A)

Structure for NP0014999 (Cylindrofridin A)

3D Structure for NP0014999 (Cylindrofridin A)