NP-MRD: Showing NP-Card for Fusarisolin A (NP0019283)

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Record Information

Version

1.0

Created at

2021-01-06 04:50:34 UTC

Updated at

2021-07-15 17:30:34 UTC

NP-MRD ID

NP0019283

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fusarisolin A

Provided By

NPAtlas

Description

Fusarisolin A is found in Fusarium and Fusarium solani. It was first documented in 2019 (PMID: 30791608). Based on a literature review a significant number of articles have been published on Fusarisolin A (PMID: 34588859) (PMID: 34569051) (PMID: 34553697) (PMID: 34552118).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120153D          

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  Mrv1652306242120153D          

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   -7.7721    0.6076   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274   -1.9887   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1013   -3.5099   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393   -0.9770   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272    3.0325    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322    2.3222    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    2.6861   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.0839    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    1.5087    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.8846   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.9040    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -2.5748    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -1.2488    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -1.6620    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.4072    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.3805    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -0.0034   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.5009    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.8399    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    2.1785    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    0.9893   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    1.6490    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    2.1472    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3820    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -1.6008    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -1.9481    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -0.8872    2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -1.2880   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    1.4215   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    0.8181   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    1.2988   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146   -1.1274   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 20  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  6  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  1  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  1  0  0  0
 24 57  1  1  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019283

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O5/c1-14(10-15(2)11-16(3)12-19(23)24)8-6-5-7-9-17(4)20-18(13-22)21(25)26-20/h11-12,14,17-18,20,22H,5-10,13H2,1-4H3,(H,23,24)/b15-11+,16-12+/t14-,17-,18-,20-/m1/s1

> <INCHI_KEY>
XUNUQGSQIUZPQY-NQTPPWBLSA-N

> <FORMULA>
C21H34O5

> <MOLECULAR_WEIGHT>
366.498

> <EXACT_MASS>
366.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.90686040741001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7R,13R)-13-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethyltetradeca-2,4-dienoic acid

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.406832491000001

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.148438835356664

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.091636668535695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.733872853431662

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
102.9156

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7R,13R)-13-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethyltetradeca-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.7348    1.0492   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7473   -0.0221   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831   -1.1483   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984   -1.4380   -2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2638   -0.6828   -2.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4045   -2.7384   -2.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264   -0.0281   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    0.9535    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    2.2613    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    0.7832    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -0.5720    0.7006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7476   -1.6467    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -0.6156    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.3238    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    0.2161    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828    1.1686    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    1.2590    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    0.0652    1.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4943   -1.1134    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758   -0.4702   -0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1976   -0.8674   -1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -0.5513   -2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151   -1.0271   -3.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    0.4883   -1.3868 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1080    0.5651   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165   -0.6667   -2.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340    1.5843   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    1.7155   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7721    0.6076   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274   -1.9887   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1013   -3.5099   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393   -0.9770   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272    3.0325    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322    2.3222    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    2.6861   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.0839    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    1.5087    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.8846   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.9040    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -2.5748    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -1.2488    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -1.6620    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.4072    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.3805    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -0.0034   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.5009    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.8399    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    2.1785    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    0.9893   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    1.6490    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    2.1472    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3820    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -1.6008    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -1.9481    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -0.8872    2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -1.2880   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    1.4215   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    0.8181   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    1.2988   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146   -1.1274   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  8 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  1
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  1
 24 57  1  1
 25 58  1  0
 25 59  1  0
 26 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.735   1.049  -1.040  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.747  -0.022  -1.050  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.083  -1.148  -1.679  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.298  -1.438  -2.358  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.264  -0.683  -2.502  0.00  0.00           O+0
HETATM    6  O   UNK     0      -7.404  -2.738  -2.930  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.426  -0.028  -0.445  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.875   0.954   0.178  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.544   2.261   0.351  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.507   0.783   0.802  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.927  -0.572   0.701  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.748  -1.647   1.406  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.540  -0.616   1.312  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.373   0.324   0.612  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.765   0.216   1.268  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.683   1.169   0.555  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.083   1.259   1.056  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.934   0.065   1.040  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.494  -1.113   1.861  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.276  -0.470  -0.316  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.198  -0.867  -1.124  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.980  -0.551  -2.227  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.015  -1.027  -3.389  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.634   0.488  -1.387  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.108   0.565  -1.678  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.617  -0.667  -2.085  0.00  0.00           O+0
HETATM   27  H   UNK     0      -6.834   1.584  -0.052  0.00  0.00           H+0
HETATM   28  H   UNK     0      -6.596   1.716  -1.902  0.00  0.00           H+0
HETATM   29  H   UNK     0      -7.772   0.608  -1.186  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.327  -1.989  -1.689  0.00  0.00           H+0
HETATM   31  H   UNK     0      -7.101  -3.510  -2.339  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.839  -0.977  -0.566  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.727   3.033   0.621  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.232   2.322   1.205  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.998   2.686  -0.551  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.603   1.084   1.881  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.817   1.509   0.325  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.856  -0.885  -0.381  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.191  -1.904   2.348  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.796  -2.575   0.825  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.716  -1.249   1.758  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.170  -1.662   1.250  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.654  -0.407   2.396  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.117   1.381   0.691  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.504  -0.003  -0.428  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.620   0.501   2.325  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.087  -0.840   1.249  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.160   2.179   0.638  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.645   0.989  -0.559  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.981   1.649   2.127  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.542   2.147   0.549  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.937   0.382   1.481  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.429  -1.601   2.317  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.115  -1.948   1.205  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.872  -0.887   2.723  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.023  -1.288  -0.250  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.072   1.422  -1.466  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.610   0.818  -0.700  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.341   1.299  -2.461  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.115  -1.127  -1.367  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4   31                                                       
CONECT    7    2    8   32                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   33   34   35                                             
CONECT   10    8   11   36   37                                             
CONECT   11   10   12   13   38                                             
CONECT   12   11   39   40   41                                             
CONECT   13   11   14   42   43                                             
CONECT   14   13   15   44   45                                             
CONECT   15   14   16   46   47                                             
CONECT   16   15   17   48   49                                             
CONECT   17   16   18   50   51                                             
CONECT   18   17   19   20   52                                             
CONECT   19   18   53   54   55                                             
CONECT   20   18   21   24   56                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   20   57                                             
CONECT   25   24   26   58   59                                             
CONECT   26   25   60                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

RDKit          3D

60 60  0  0  0  0  0  0  0  0999 V2000
   -6.7348    1.0492   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7473   -0.0221   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831   -1.1483   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984   -1.4380   -2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2638   -0.6828   -2.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4045   -2.7384   -2.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264   -0.0281   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    0.9535    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    2.2613    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    0.7832    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -0.5720    0.7006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7476   -1.6467    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -0.6156    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.3238    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    0.2161    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828    1.1686    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    1.2590    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    0.0652    1.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4943   -1.1134    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758   -0.4702   -0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1976   -0.8674   -1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -0.5513   -2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151   -1.0271   -3.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    0.4883   -1.3868 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1080    0.5651   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165   -0.6667   -2.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340    1.5843   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    1.7155   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7721    0.6076   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274   -1.9887   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1013   -3.5099   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393   -0.9770   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272    3.0325    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322    2.3222    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    2.6861   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.0839    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    1.5087    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.8846   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.9040    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -2.5748    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -1.2488    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -1.6620    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.4072    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.3805    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -0.0034   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.5009    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.8399    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    2.1785    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    0.9893   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    1.6490    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    2.1472    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3820    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -1.6008    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -1.9481    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -0.8872    2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -1.2880   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    1.4215   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    0.8181   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    1.2988   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146   -1.1274   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  8 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  6
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  1
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  1
 24 57  1  1
 25 58  1  0
 25 59  1  0
 26 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,7R,13R)-13-[(2R,3R)-3-(Hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethyltetradeca-2,4-dienoate	Generator

Chemical Formula

C₂₁H₃₄O₅

Average Mass

366.4980 Da

Monoisotopic Mass

366.24062 Da

IUPAC Name

(2E,4E,7R,13R)-13-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethyltetradeca-2,4-dienoic acid

Traditional Name

(2E,4E,7R,13R)-13-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethyltetradeca-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H34O5/c1-14(10-15(2)11-16(3)12-19(23)24)8-6-5-7-9-17(4)20-18(13-22)21(25)26-20/h11-12,14,17-18,20,22H,5-10,13H2,1-4H3,(H,23,24)/b15-11+,16-12+/t14-,17-,18-,20-/m1/s1

InChI Key

XUNUQGSQIUZPQY-NQTPPWBLSA-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
Fusarium	NPAtlas	30791608
Fusarium solani	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	4.24	ALOGPS
logP	4.41	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	5.09	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	102.92 m³·mol⁻¹	ChemAxon
Polarizability	42.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026456

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71120863

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682895

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Niu S, Tang XX, Fan Z, Xia JM, Xie CL, Yang XW: Fusarisolins A(-)E, Polyketides from the Marine-Derived Fungus Fusarium solani H918. Mar Drugs. 2019 Feb 20;17(2). pii: md17020125. doi: 10.3390/md17020125. [PubMed:30791608 ]
Jabborova D, Annapurna K, Al-Sadi AM, Alharbi SA, Datta R, Zuan ATK: Biochar and Arbuscular mycorrhizal fungi mediated enhanced drought tolerance in Okra (Abelmoschus esculentus) plant growth, root morphological traits and physiological properties. Saudi J Biol Sci. 2021 Oct;28(10):5490-5499. doi: 10.1016/j.sjbs.2021.08.016. Epub 2021 Aug 11. [PubMed:34588859 ]
Hanks JE, Larsen J, Campbell A: Factors associated with small lungworm infections in heavily infected sheep in southeast South Australia. Aust Vet J. 2021 Sep 26. doi: 10.1111/avj.13123. [PubMed:34569051 ]
Kharshiing G, Chrungoo NK: Wx alleles in rice: relationship with apparent amylose content of starch and a possible role in rice domestication. J Genet. 2021;100. [PubMed:34553697 ]
Zeng YT, Liu WY, Torng PC, Hwu WL, Lee NC, Lin CY, Chien YH: A pilot study shows the positive effects of continuous airway pressure for treating hypernasal speech in children with infantile-onset Pompe disease. Sci Rep. 2021 Sep 22;11(1):18826. doi: 10.1038/s41598-021-97877-1. [PubMed:34552118 ]

Showing NP-Card for Fusarisolin A (NP0019283)

MOL for NP0019283 (Fusarisolin A)

3D MOL for NP0019283 (Fusarisolin A)

3D SDF for NP0019283 (Fusarisolin A)

3D-SDF for NP0019283 (Fusarisolin A)

PDB for NP0019283 (Fusarisolin A)

3D PDB for NP0019283 (Fusarisolin A)

SMILES for NP0019283 (Fusarisolin A)

INCHI for NP0019283 (Fusarisolin A)

Structure for NP0019283 (Fusarisolin A)

3D Structure for NP0019283 (Fusarisolin A)