NP-MRD: Showing NP-Card for penasin A (NP0035702)

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Record Information

Version

2.0

Created at

2021-06-20 19:04:26 UTC

Updated at

2021-06-30 00:06:52 UTC

NP-MRD ID

NP0035702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

penasin A

Provided By

JEOL Database JEOL Logo

Description

Penasin A belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. penasin A is found in Penares sp. penasin A was first documented in 2010 (Ando, H., et al.). Based on a literature review very few articles have been published on Penasin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121043D          

 90 90  0  0  0  0            999 V2000
   -0.3941   -2.9863   -7.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -2.4127   -6.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2973   -3.0770   -5.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9744   -2.4560   -4.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1934   -2.6673   -3.4073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9634   -2.1197   -2.2038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1795   -2.3182   -0.9057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9315   -1.7344    0.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1216   -1.8738    1.5809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8572   -1.2485    2.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1459   -1.4560    4.1095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6978   -0.9604    4.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5511    0.5425    3.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9083    1.0063    3.9078 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6093    0.9486    5.2680 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0882    1.3458    5.1838 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2975    2.7958    4.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    3.3174    3.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    2.5843    2.4229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1956    3.0361    1.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5457    2.3321   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.3852   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    0.7535   -0.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3228    1.1679   -0.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0450    2.6439   -0.8169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3006    3.0568   -1.5899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5835    2.3424   -1.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6890    2.8595   -1.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    3.0716   -1.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4969    2.3124    0.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1796    2.8353    1.4173 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9812    2.4738    0.3058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6687    3.7612    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -2.5013   -7.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2129   -4.0615   -7.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1420   -4.1495   -5.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0747   -1.5196    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -1.2029    5.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    1.1035    4.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    0.7988    2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    2.0385    3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    0.4024    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -0.0702    5.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    1.5959    5.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    1.1627    6.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.6858    4.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    3.4896    5.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    4.4010    3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    2.7905    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    1.5001    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    4.1147    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    2.8934    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    2.6641   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0015   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -0.3345   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    0.9534    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.5397   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    0.9554   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.2725   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    2.8623    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    2.8907   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    4.1412   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    1.2806   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    4.1515   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    2.7251   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    1.2538    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739    2.2311    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1897    2.7785    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.7223    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    3.9989    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
  3  2  1  0  0  0  0
 22 21  2  0  0  0  0
  2  1  1  0  0  0  0
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M  END

     RDKit          3D

 90 90  0  0  0  0  0  0  0  0999 V2000
   -0.3941   -2.9863   -7.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -2.4127   -6.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9744   -2.4560   -4.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1956    3.0361    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5610   -0.0702    5.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    1.5959    5.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    1.1627    6.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.6858    4.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    3.4896    5.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    4.4010    3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    2.7905    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    1.5001    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 62  1  0
M  END


  Mrv1652306202121043D          

 90 90  0  0  0  0            999 V2000
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 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035702

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-30(32)28(31)27-33-29/h17-18,21-22,28-30,32H,2-16,19-20,23-27,31H2,1H3/b18-17-,22-21-/t28-,29-,30-/m0/s1

> <INCHI_KEY>
ALQUBUWDXLROPS-NKLHEEPMSA-N

> <FORMULA>
C30H57NO2

> <MOLECULAR_WEIGHT>
463.791

> <EXACT_MASS>
463.438930079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
59.2569971200445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dien-1-yl]oxolan-3-ol

> <ALOGPS_LOGP>
9.32

> <JCHEM_LOGP>
9.470374877333336

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.546065404125521

> <JCHEM_PKA_STRONGEST_BASIC>
9.09898138245421

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
146.226

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dien-1-yl]oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.394  -2.986  -7.580  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.968  -2.413  -6.293  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.297  -3.077  -5.931  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.974  -2.456  -4.706  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.193  -2.667  -3.407  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.963  -2.120  -2.204  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.180  -2.318  -0.906  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.932  -1.734   0.291  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.122  -1.874   1.581  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.857  -1.248   2.768  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.146  -1.456   4.109  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.698  -0.960   4.187  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.551   0.543   3.938  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.908   1.006   3.908  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.609   0.949   5.268  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.088   1.346   5.184  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.297   2.796   4.848  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.735   3.317   3.690  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.086   2.584   2.423  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.196   3.036   1.260  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.546   2.332  -0.023  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.829   1.385  -0.651  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.550   0.754  -0.181  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.323   1.168  -0.999  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.045   2.644  -0.817  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.301   3.057  -1.590  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.583   2.342  -1.167  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.689   2.860  -1.948  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.802   3.072  -1.065  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.497   2.312   0.226  0.00  0.00           C+0
HETATM   31  N   UNK     0      -5.180   2.835   1.417  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.981   2.474   0.306  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.669   3.761   0.851  0.00  0.00           O+0
HETATM   34  H   UNK     0       0.557  -2.501  -7.819  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.077  -2.827  -8.420  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.213  -4.061  -7.483  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.111  -1.333  -6.414  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.238  -2.558  -5.490  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.142  -4.149  -5.762  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.984  -2.989  -6.782  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.129  -1.383  -4.876  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.970  -2.905  -4.602  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.000  -3.737  -3.264  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.221  -2.165  -3.468  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.935  -2.623  -2.126  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.163  -1.052  -2.354  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.198  -1.838  -0.994  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.001  -3.388  -0.742  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.144  -0.676   0.107  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.897  -2.243   0.403  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.150  -1.386   1.444  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.930  -2.934   1.782  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.011  -0.178   2.588  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.859  -1.690   2.844  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.734  -0.963   4.894  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.154  -2.527   4.347  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.075  -1.520   3.480  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.319  -1.203   5.186  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.106   1.103   4.699  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.993   0.799   2.968  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.920   2.038   3.539  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.466   0.402   3.183  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.561  -0.070   5.668  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.085   1.596   5.982  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.555   1.163   6.160  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.608   0.686   4.482  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.074   3.490   5.659  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.843   4.401   3.639  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.138   2.791   2.188  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.000   1.500   2.545  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.317   4.115   1.095  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.141   2.893   1.517  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.470   2.664  -0.495  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.215   1.002  -1.595  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.670  -0.335  -0.260  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.366   0.953   0.878  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.514   0.540  -0.677  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.490   0.955  -2.062  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.783   3.272  -1.165  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.174   2.862   0.249  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.141   2.891  -2.663  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.440   4.141  -1.491  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.523   1.281  -1.432  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.888   4.152  -0.897  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.722   2.725  -1.544  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.747   1.254   0.086  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.974   2.231   2.215  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.190   2.779   1.278  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.502   1.722   0.939  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.445   3.999   1.400  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1   37   38                                             
CONECT    3    2    4   39   40                                             
CONECT    4    5    3   41   42                                             
CONECT    5    4    6   43   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8   47   48                                             
CONECT    8    7    9   49   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   11   13   57   58                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   61   62                                             
CONECT   15   16   14   63   64                                             
CONECT   16   17   15   65   66                                             
CONECT   17   18   16   67                                                  
CONECT   18   19   17   68                                                  
CONECT   19   20   18   69   70                                             
CONECT   20   21   19   71   72                                             
CONECT   21   22   20   73                                                  
CONECT   22   21   23   74                                                  
CONECT   23   24   22   75   76                                             
CONECT   24   25   23   77   78                                             
CONECT   25   26   24   79   80                                             
CONECT   26   27   25   81   82                                             
CONECT   27   26   32   28   83                                             
CONECT   28   27   29                                                       
CONECT   29   30   28   84   85                                             
CONECT   30   29   32   31   86                                             
CONECT   31   30   87   88                                                  
CONECT   32   30   27   33   89                                             
CONECT   33   32   90                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  180    0
END

RDKit          3D

90 90  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₇NO₂

Average Mass

463.7910 Da

Monoisotopic Mass

463.43893 Da

IUPAC Name

(2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dien-1-yl]oxolan-3-ol

Traditional Name

(2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dien-1-yl]oxolan-3-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-30(32)28(31)27-33-29/h17-18,21-22,28-30,32H,2-16,19-20,23-27,31H2,1H3/b18-17-,22-21-/t28-,29-,30-/m0/s1

InChI Key

ALQUBUWDXLROPS-NKLHEEPMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Penares sp	JEOL database	Ando, H., et al, J. Nat. Prod. 73, 1947 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
1,2-aminoalcohol
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Alcohol
Organic nitrogen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

monosaccharide (CHEBI:70594 )

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	9.32	ALOGPS
logP	9.47	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	13.55	ChemAxon
pKa (Strongest Basic)	9.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.48 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	146.23 m³·mol⁻¹	ChemAxon
Polarizability	59.26 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

26378791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50901043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ando, H., et al. (2010). Ando, H., et al, J. Nat. Prod. 73, 1947 (2010). J. Nat. Prod..

Showing NP-Card for penasin A (NP0035702)

MOL for NP0035702 (penasin A)

3D MOL for NP0035702 (penasin A)

3D SDF for NP0035702 (penasin A)

3D-SDF for NP0035702 (penasin A)

PDB for NP0035702 (penasin A)

3D PDB for NP0035702 (penasin A)

SMILES for NP0035702 (penasin A)

INCHI for NP0035702 (penasin A)

Structure for NP0035702 (penasin A)

3D Structure for NP0035702 (penasin A)