NP-MRD: Showing NP-Card for capsofulvesin A (NP0041944)

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Record Information

Version

2.0

Created at

2021-06-20 23:44:05 UTC

Updated at

2021-06-30 00:16:45 UTC

NP-MRD ID

NP0041944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

capsofulvesin A

Provided By

JEOL Database JEOL Logo

Description

capsofulvesin A is found in Capsosiphon fulvescens. capsofulvesin A was first documented in 2012 (Fang, Z., et al.). Based on a literature review very few articles have been published on Mgdg(18:4(6Z,9z,12z,15z)/16:4(4Z,7z,10z,13z)).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101443D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101443D          

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M  END
> <DATABASE_ID>
NP0041944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,36-37,40-44,47-49H,3-4,9-10,15-16,20,24-25,27,29-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-,23-21-,28-26-/t36-,37-,40+,41+,42-,43-/m1/s1

> <INCHI_KEY>
ZUMRLLQCQWMBIK-HRCAYUMYSA-N

> <FORMULA>
C43H66O10

> <MOLECULAR_WEIGHT>
742.991

> <EXACT_MASS>
742.465598325

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.40628950769022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyloxy]-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
8.226022212999998

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200206016280394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210857058284914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223250415

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
218.24700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyloxy]-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119119  0  0  0  0  0  0  0  0999 V2000
   -1.6213   -1.7150   -6.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -2.0339   -5.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -0.9358   -4.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -0.9967   -3.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -2.1485   -3.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -2.9581   -2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -2.9792   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -2.1378   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -2.8969   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551   -2.5178   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304   -1.2540   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7692   -0.3127   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4343    0.9460    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0059   -0.0084   -0.6614 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6227   -1.4066   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -1.3794   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5901   -4.9002    0.4350 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8082   -5.7937    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -5.8695    0.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   -4.8540    0.7822 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2830   -4.4916    2.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -3.8279   -0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1536   -3.6741    0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857   -2.4775   -0.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7310   -1.5850   -0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    0.8431   -1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    1.8536   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    2.0540   -1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    2.6923   -3.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    3.8540   -3.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    4.8065   -4.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    6.0080   -3.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    6.6834   -2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    6.5232   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    5.8447   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    5.0497    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    5.6586    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    5.1497    2.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    3.8503    3.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    4.0873    4.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    3.6568    5.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    2.8129    6.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    3.6158    7.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -1.6193   -6.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -0.7793   -7.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -2.5147   -7.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488   -2.9988   -5.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -2.1499   -5.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    0.0001   -4.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.621  -1.715  -6.958  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.139  -2.034  -5.552  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.493  -0.936  -4.592  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.379  -0.997  -3.584  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.266  -2.148  -3.213  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.676  -2.958  -2.096  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.073  -2.979  -0.812  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.146  -2.138  -0.177  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.435  -2.897  -0.053  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.655  -2.518  -0.472  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.030  -1.254  -1.193  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.769  -0.313  -0.284  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.434   0.946   0.047  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.251   1.734  -0.437  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.172   1.846   0.644  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.967   2.643   0.134  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.823   2.718   1.145  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.990   1.459   1.140  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.431   0.331   1.315  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.678   1.743   0.909  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.166   0.586   0.747  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.006  -0.008  -0.661  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.623  -1.407  -0.753  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.982  -1.379  -0.305  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.601  -2.668  -0.404  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.985  -3.590   0.488  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.590  -4.900   0.435  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.808  -5.794   1.401  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.447  -5.870   0.968  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.087  -4.854   0.782  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.283  -4.492   2.155  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.800  -3.828  -0.100  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.154  -3.674   0.356  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.086  -2.478  -0.054  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.731  -1.585  -0.979  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.703   0.843  -1.609  0.00  0.00           O+0
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HETATM   38  O   UNK     0      -1.212   2.054  -1.991  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.887   2.692  -3.032  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.129   3.854  -3.668  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.073   4.806  -4.346  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.466   6.008  -3.889  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.044   6.683  -2.614  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.086   6.523  -1.545  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.984   5.845  -0.388  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.815   5.050   0.119  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.254   5.659   1.372  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.267   5.150   2.616  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.865   3.850   3.076  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.902   4.087   4.138  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.894   3.657   5.410  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.854   2.813   6.089  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.081   3.616   7.123  0.00  0.00           C+0
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HETATM   63  H   UNK     0      -1.865  -3.625  -2.387  0.00  0.00           H+0
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HETATM   65  H   UNK     0      -3.812  -1.871   0.832  0.00  0.00           H+0
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HETATM   67  H   UNK     0      -5.361  -3.849   0.472  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.485  -3.195  -0.271  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.691  -1.520  -2.027  0.00  0.00           H+0
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HETATM   71  H   UNK     0      -8.679  -0.718   0.158  0.00  0.00           H+0
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HETATM   73  H   UNK     0      -6.599   2.736  -0.718  0.00  0.00           H+0
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HETATM   75  H   UNK     0      -5.584   2.336   1.535  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.864   0.840   0.948  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.609   2.204  -0.805  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.298   3.664  -0.095  0.00  0.00           H+0
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HETATM   99  H   UNK     0      -0.580   3.472  -4.414  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.483   4.367  -2.920  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.485   4.465  -5.295  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.175   6.571  -4.495  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.059   6.345  -2.285  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.920   7.754  -2.818  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.027   7.036  -1.741  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.852   5.846   0.272  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.147   4.019   0.275  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.008   4.989  -0.616  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.229   6.625   1.231  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.212   5.735   3.401  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.051   3.214   3.432  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.347   3.307   2.259  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.755   4.684   3.816  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.740   3.937   6.039  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.358   1.974   6.583  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.152   2.370   5.376  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.653   2.978   7.626  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.749   4.028   7.887  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.458   4.447   6.655  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3    1   57   58                                             
CONECT    3    4    2   59                                                  
CONECT    4    5    3   60                                                  
CONECT    5    6    4   61   62                                             
CONECT    6    7    5   63                                                  
CONECT    7    8    6   64                                                  
CONECT    8    9    7   65   66                                             
CONECT    9   10    8   67                                                  
CONECT   10   11    9   68                                                  
CONECT   11   12   10   69   70                                             
CONECT   12   13   11   71                                                  
CONECT   13   14   12   72                                                  
CONECT   14   15   13   73   74                                             
CONECT   15   16   14   75   76                                             
CONECT   16   17   15   77   78                                             
CONECT   17   18   16   79   80                                             
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21   18                                                       
CONECT   21   20   22   81   82                                             
CONECT   22   21   23   36   83                                             
CONECT   23   22   24   84   85                                             
CONECT   24   23   25                                                       
CONECT   25   34   26   24   86                                             
CONECT   26   27   25                                                       
CONECT   27   30   26   28   87                                             
CONECT   28   29   27   88   89                                             
CONECT   29   28   90                                                       
CONECT   30   32   27   31   91                                             
CONECT   31   30   92                                                       
CONECT   32   33   34   30   93                                             
CONECT   33   32   94                                                       
CONECT   34   35   25   32   95                                             
CONECT   35   34   96                                                       
CONECT   36   37   22                                                       
CONECT   37   39   38   36                                                  
CONECT   38   37                                                            
CONECT   39   37   40   97   98                                             
CONECT   40   39   41   99  100                                             
CONECT   41   40   42  101                                                  
CONECT   42   41   43  102                                                  
CONECT   43   42   44  103  104                                             
CONECT   44   43   45  105                                                  
CONECT   45   44   46  106                                                  
CONECT   46   45   47  107  108                                             
CONECT   47   48   46  109                                                  
CONECT   48   49   47  110                                                  
CONECT   49   48   50  111  112                                             
CONECT   50   51   49  113                                                  
CONECT   51   50   52  114                                                  
CONECT   52   51   53  115  116                                             
CONECT   53   52  117  118  119                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   25                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  238    0
END

RDKit          3D

119119  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₆O₁₀

Average Mass

742.9910 Da

Monoisotopic Mass

742.46560 Da

IUPAC Name

(2S)-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyloxy]-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

Traditional Name

(2S)-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyloxy]-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C43H66O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,36-37,40-44,47-49H,3-4,9-10,15-16,20,24-25,27,29-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-,23-21-,28-26-/t36-,37-,40+,41+,42-,43-/m1/s1

InChI Key

ZUMRLLQCQWMBIK-HRCAYUMYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Capsosiphon fulvescens	JEOL database	Fang, Z., et al, Chem. Pharm. Bull. 60, 1351 (2012)

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	6.38	ALOGPS
logP	8.23	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	218.25 m³·mol⁻¹	ChemAxon
Polarizability	84.41 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fang, Z., et al. (2012). Fang, Z., et al, Chem. Pharm. Bull. 60, 1351 (2012). Chem. Pharm. Bull..

Showing NP-Card for capsofulvesin A (NP0041944)

MOL for NP0041944 (capsofulvesin A)

3D MOL for NP0041944 (capsofulvesin A)

3D SDF for NP0041944 (capsofulvesin A)

3D-SDF for NP0041944 (capsofulvesin A)

PDB for NP0041944 (capsofulvesin A)

3D PDB for NP0041944 (capsofulvesin A)

SMILES for NP0041944 (capsofulvesin A)

INCHI for NP0041944 (capsofulvesin A)

Structure for NP0041944 (capsofulvesin A)

3D Structure for NP0041944 (capsofulvesin A)