NP-MRD: Showing NP-Card for NX-2 (NP0013475)

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Record Information

Version

2.0

Created at

2021-01-05 22:49:36 UTC

Updated at

2021-07-15 17:14:35 UTC

NP-MRD ID

NP0013475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NX-2

Provided By

NPAtlas

Description

NX-2 is found in Fusarium graminearum. NX-2 was first documented in 2015 (PMID: 25403493). Based on a literature review very few articles have been published on (1'R,2'R,3'R,7'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]Dodecan]-5'-en-10'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119363D          

 47 50  0  0  0  0            999 V2000
    5.5084    1.3010   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    0.3724   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -0.5805    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.5107   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -0.4148    0.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2439   -0.9736   -0.8085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0041   -1.2600    0.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3251   -2.6767   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.8154    1.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1555   -1.7276    2.3601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0466   -1.0995    2.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.3850    1.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7512    1.2636    0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    1.0859   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3312    2.1961    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    2.1088    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    3.2914    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    0.7669    0.2987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1817   -0.2416    0.6730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8296   -1.4538    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -0.2644   -0.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6558   -0.6962   -1.6727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2143   -1.9570   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    1.8641   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.6867   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    2.0007    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -1.2003    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.8840   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.1782   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -2.9693   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -3.2724    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -3.0655    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -1.2995    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -2.7971    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3416    1.3114   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    3.1909    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    4.1403    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857    3.0739    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    3.5100    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    0.6929    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    0.6821   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    0.1199    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.3473    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.0346   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7892   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -2.4189   -2.4368 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
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  9 10  1  0  0  0  0
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  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  6  0  0  0
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 12  5  1  0  0  0  0
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 21  7  1  0  0  0  0
  9 11  1  1  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  5 27  1  1  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 12 35  1  1  0  0  0
 14 36  1  6  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  1  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    5.5084    1.3010   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    0.3724   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -0.5805    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.5107   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -0.4148    0.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2439   -0.9736   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -1.2600    0.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3251   -2.6767   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.8154    1.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1555   -1.7276    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -1.0995    2.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.3850    1.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7512    1.2636    0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    1.0859   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3312    2.1961    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    2.1088    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    3.2914    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    0.7669    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -0.2416    0.6730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8296   -1.4538    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -0.2644   -0.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6558   -0.6962   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -1.9570   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    1.8641   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.6867   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    2.0007    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -1.2003    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.8840   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.1782   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -2.9693   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -3.2724    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -3.0655    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -1.2995    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -2.7971    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.7936    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    1.3114   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    3.1909    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    4.1403    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857    3.0739    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    3.5100    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3055   -2.4189   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  2  4  1  0
  4  5  1  0
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  6  7  1  0
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 13 14  1  0
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 15 16  2  0
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 21 22  1  6
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 12  5  1  0
 21 14  1  0
 21  7  1  0
  9 11  1  1
  1 24  1  0
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  8 30  1  0
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  8 32  1  0
 10 33  1  0
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 12 35  1  1
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 17 39  1  0
 17 40  1  0
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 23 47  1  0
M  END


  Mrv1652306242119363D          

 47 50  0  0  0  0            999 V2000
    5.5084    1.3010   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    0.3724   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -0.5805    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.5107   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -0.4148    0.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2439   -0.9736   -0.8085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0041   -1.2600    0.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3251   -2.6767   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.8154    1.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1555   -1.7276    2.3601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0466   -1.0995    2.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.3850    1.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7512    1.2636    0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    1.0859   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3312    2.1961    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    2.1088    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8296   -1.4538    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6558   -0.6962   -1.6727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2143   -1.9570   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3623    0.6867   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3618    0.0346   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7892   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -2.4189   -2.4368 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 22  1  6  0  0  0
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 12  5  1  0  0  0  0
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 21  7  1  0  0  0  0
  9 11  1  1  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  5 27  1  1  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 35  1  1  0  0  0
 14 36  1  6  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  1  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12[C@]([H])(O[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]31OC1([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[C@@]2([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O6/c1-9-4-12(20)16(7-18)13(5-9)23-14-11(22-10(2)19)6-15(16,3)17(14)8-21-17/h5,11-14,18,20H,4,6-8H2,1-3H3/t11-,12-,13-,14-,15-,16+,17-/m1/s1

> <INCHI_KEY>
NKCFJIIVGLENIK-SFMCAAARSA-N

> <FORMULA>
C17H24O6

> <MOLECULAR_WEIGHT>
324.373

> <EXACT_MASS>
324.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.44879927946765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2R,2'R,3'R,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-10'-yl acetate

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.3759407250000004

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.140541637234538

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.323392808680303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8342730830155736

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
80.25619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'R,3'R,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-10'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    5.5084    1.3010   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    0.3724   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -0.5805    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.5107   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -0.4148    0.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2439   -0.9736   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -1.2600    0.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3251   -2.6767   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.8154    1.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1555   -1.7276    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -1.0995    2.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.3850    1.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7512    1.2636    0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    1.0859   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3312    2.1961    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    2.1088    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    3.2914    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    0.7669    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -0.2416    0.6730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8296   -1.4538    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -0.2644   -0.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6558   -0.6962   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -1.9570   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    1.8641   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.6867   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    2.0007    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -1.2003    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.8840   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.1782   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -2.9693   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -3.2724    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -3.0655    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -1.2995    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -2.7971    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.7936    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    1.3114   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    3.1909    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    4.1403    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857    3.0739    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    3.5100    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    0.6929    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    0.6821   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    0.1199    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.3473    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.0346   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7892   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -2.4189   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 22 23  1  0
 12  5  1  0
 21 14  1  0
 21  7  1  0
  9 11  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  1
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  1
 14 36  1  6
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  1
 20 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  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       5.508   1.301  -0.762  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.497   0.372  -0.199  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.911  -0.581   0.509  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.133   0.511  -0.419  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.281  -0.415   0.156  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.244  -0.974  -0.809  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.004  -1.260   0.053  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.325  -2.677  -0.117  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.450  -0.815   1.386  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.155  -1.728   2.360  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.047  -1.099   2.575  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.282   0.385   1.030  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.751   1.264   0.163  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.465   1.086  -0.390  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.331   2.196   0.093  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.596   2.109   0.418  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.365   3.291   0.889  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.241   0.767   0.299  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.182  -0.242   0.673  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.830  -1.454   0.855  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.088  -0.264  -0.337  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.656  -0.696  -1.673  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.214  -1.957  -1.588  0.00  0.00           O+0
HETATM   24  H   UNK     0       5.099   1.864  -1.629  0.00  0.00           H+0
HETATM   25  H   UNK     0       6.362   0.687  -1.109  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.815   2.001   0.036  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.759  -1.200   0.752  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.627  -1.884  -1.291  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.046  -0.178  -1.544  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.181  -2.969  -1.200  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.456  -3.272   0.409  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.277  -3.066   0.209  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.984  -1.300   2.996  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.239  -2.797   2.208  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.789   0.794   1.917  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.342   1.311  -1.499  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.878   3.191   0.190  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.681   4.140   0.978  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.786   3.074   1.891  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.156   3.510   0.135  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.062   0.693   1.059  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.635   0.682  -0.711  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.792   0.120   1.671  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.765  -1.347   1.148  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.362   0.035  -2.102  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.823  -0.789  -2.421  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.305  -2.419  -2.437  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12   27                                             
CONECT    6    5    7   28   29                                             
CONECT    7    6    8    9   21                                             
CONECT    8    7   30   31   32                                             
CONECT    9    7   10   12   11                                             
CONECT   10    9   11   33   34                                             
CONECT   11   10    9                                                       
CONECT   12    9   13    5   35                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   21   36                                             
CONECT   15   14   16   37                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   38   39   40                                             
CONECT   18   16   19   41   42                                             
CONECT   19   18   20   21   43                                             
CONECT   20   19   44                                                       
CONECT   21   19   22   14    7                                             
CONECT   22   21   23   45   46                                             
CONECT   23   22   47                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
    5.5084    1.3010   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    0.3724   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -0.5805    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.5107   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -0.4148    0.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2439   -0.9736   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -1.2600    0.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3251   -2.6767   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.8154    1.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1555   -1.7276    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -1.0995    2.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.3850    1.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7512    1.2636    0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    1.0859   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3312    2.1961    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    2.1088    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    3.2914    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    0.7669    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -0.2416    0.6730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8296   -1.4538    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -0.2644   -0.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6558   -0.6962   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -1.9570   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    1.8641   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.6867   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    2.0007    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -1.2003    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.8840   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.1782   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -2.9693   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -3.2724    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -3.0655    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -1.2995    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -2.7971    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.7936    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    1.3114   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    3.1909    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    4.1403    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857    3.0739    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    3.5100    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    0.6929    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    0.6821   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    0.1199    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.3473    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.0346   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7892   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -2.4189   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 22 23  1  0
 12  5  1  0
 21 14  1  0
 21  7  1  0
  9 11  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  1
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  1
 14 36  1  6
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  1
 20 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1'r,2'r,3'r,7'r,10'r)-3'-Hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0,]dodecan]-5'-en-10'-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₄O₆

Average Mass

324.3730 Da

Monoisotopic Mass

324.15729 Da

IUPAC Name

(1'R,2R,2'R,3'R,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-10'-yl acetate

Traditional Name

(1'R,2R,2'R,3'R,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^{2,7}]dodecan]-5'-en-10'-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)C1O[C@@H]1C=C(C)C[C@@H](O)[C@]21CO

InChI Identifier

InChI=1S/C17H24O6/c1-9-4-12(20)16(7-18)13(5-9)23-14-11(22-10(2)19)6-15(16,3)17(14)8-21-17/h5,11-14,18,20H,4,6-8H2,1-3H3/t11-,12-,13-,14?,15-,16+,17?/m1/s1

InChI Key

NKCFJIIVGLENIK-SFMCAAARSA-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 graminearum	NPAtlas	25403493

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	0.2	ALOGPS
logP	-0.38	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	14.32	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.26 m³·mol⁻¹	ChemAxon
Polarizability	33.45 Å³	ChemAxon
Number of Rings	4	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

NPA028637

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

146684688

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Varga E, Wiesenberger G, Hametner C, Ward TJ, Dong Y, Schofbeck D, McCormick S, Broz K, Stuckler R, Schuhmacher R, Krska R, Kistler HC, Berthiller F, Adam G: New tricks of an old enemy: isolates of Fusarium graminearum produce a type A trichothecene mycotoxin. Environ Microbiol. 2015 Aug;17(8):2588-600. doi: 10.1111/1462-2920.12718. Epub 2015 Jan 30. [PubMed:25403493 ]

Showing NP-Card for NX-2 (NP0013475)

MOL for NP0013475 (NX-2)

3D MOL for NP0013475 (NX-2)

3D SDF for NP0013475 (NX-2)

3D-SDF for NP0013475 (NX-2)

PDB for NP0013475 (NX-2)

3D PDB for NP0013475 (NX-2)

SMILES for NP0013475 (NX-2)

INCHI for NP0013475 (NX-2)

Structure for NP0013475 (NX-2)

3D Structure for NP0013475 (NX-2)