NP-MRD: Showing NP-Card for Oxysporidinone (NP0023373)

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Record Information

Version

2.0

Created at

2021-01-06 08:27:40 UTC

Updated at

2021-07-15 17:41:34 UTC

NP-MRD ID

NP0023373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oxysporidinone

Provided By

NPAtlas

Description

Oxysporidinone is found in Fusarium and Fusarium oxysporum. Oxysporidinone was first documented in 1997 (PMID: 9014349). Based on a literature review very few articles have been published on 5-(1,2-dihydroxy-4-oxocyclohexyl)-3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyloxan-2-yl]-4-hydroxy-1-methyl-1,2-dihydropyridin-2-one (PMID: 16562855) (PMID: 17286429) (PMID: 29915912) (PMID: 21497643) (PMID: 21419624).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108173D          

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M  END

     RDKit          3D

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   -3.0359   -1.2874    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -3.1002    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -2.6664   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -2.0166   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 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
 17 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 13 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 11  1  0
 30 14  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  6
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  1
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  1
 13 56  1  1
 16 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  6
 26 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  1
 35 76  1  0
 35 77  1  0
 35 78  1  0
M  END


  Mrv1652307042108173D          

 78 80  0  0  0  0            999 V2000
   -6.3688   -1.6253   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -0.3994   -1.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9348    0.5215   -0.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8850   -0.2240    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.8963   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9450    2.1376   -0.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8072    3.6787   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    1.4637   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.6398   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582    0.0589   -2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    0.2537    0.3019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1540    0.2107    0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    0.3487    1.3433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8530   -0.0072    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.2701    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -0.2730   -0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.5277    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605   -0.7668   -1.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8150   -1.8872   -1.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    0.3554   -2.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4115    1.4119   -2.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7256    0.9175   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    1.6116   -2.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   -0.3290   -1.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9502   -1.3197   -1.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0461   -2.2530   -0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -0.5144    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -0.2640    2.5319 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -0.2527    3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -0.0160    2.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.2122    3.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.0204    2.5105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4086   -1.1515    2.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9635   -1.1164    0.8341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3143   -2.2429    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619   -1.8973   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240   -2.4090   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021   -1.3530   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -0.8343   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    0.1301   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0669    0.6076   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8948   -0.3070    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    0.2819    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321   -1.2920    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201    2.3816   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697    2.5210    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    1.8585    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487    4.0045    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    3.9448   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    4.0902   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    1.6509   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -0.9591   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    0.1283   -3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    0.7282   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    1.0077    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    1.5334    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -0.2548   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -2.3259   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    0.9080   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.0054   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    1.7923   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    2.3272   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -0.0589   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580   -0.7554   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.9330   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -2.6813    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.6884    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -1.2299    3.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    0.5612    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    0.0116    4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -0.4065    3.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    0.8522    2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.0014    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -2.1263    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.2874    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -3.1002    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -2.6664   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -2.0166   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  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
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 11  1  0  0  0  0
 30 14  1  0  0  0  0
 25 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  6  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  1  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  1  0  0  0
 13 56  1  1  0  0  0
 16 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  6  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  1  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)N(C([H])=C1[C@@]1(O[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[C@@]1([H])O[H])C([H])([H])[H])[C@@]1([H])O[C@@]([H])(C(=C(\[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H43NO6/c1-7-16(2)12-17(3)13-19(5)26-18(4)8-9-22(35-26)24-25(32)21(15-29(6)27(24)33)28(34)11-10-20(30)14-23(28)31/h13,15-18,22-23,26,31-32,34H,7-12,14H2,1-6H3/b19-13-/t16-,17+,18+,22+,23-,26-,28+/m1/s1

> <INCHI_KEY>
CYNJYGDSSURTLH-UHFFFAOYSA-N

> <FORMULA>
C28H43NO6

> <MOLECULAR_WEIGHT>
489.653

> <EXACT_MASS>
489.309038109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.358878205783846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5S,6R)-6-[(2Z,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.2352777659999976

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.012913249728335

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.602608166693258

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5536506644602768

> <JCHEM_POLAR_SURFACE_AREA>
107.29999999999998

> <JCHEM_REFRACTIVITY>
137.10009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5S,6R)-6-[(2Z,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -6.3688   -1.6253   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -0.3994   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348    0.5215   -0.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8850   -0.2240    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.8963   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    2.1376   -0.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8072    3.6787   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    1.4637   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.6398   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582    0.0589   -2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    0.2537    0.3019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1540    0.2107    0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    0.3487    1.3433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8530   -0.0072    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.2701    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -0.2730   -0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.5277    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605   -0.7668   -1.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8150   -1.8872   -1.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    0.3554   -2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    1.4119   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256    0.9175   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    1.6116   -2.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   -0.3290   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502   -1.3197   -1.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0461   -2.2530   -0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -0.5144    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -0.2640    2.5319 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -0.2527    3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -0.0160    2.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.2122    3.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.0204    2.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.1515    2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -1.1164    0.8341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3143   -2.2429    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619   -1.8973   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240   -2.4090   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021   -1.3530   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -0.8343   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    0.1301   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0669    0.6076   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8948   -0.3070    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    0.2819    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321   -1.2920    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201    2.3816   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9697    2.5210    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    1.8585    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487    4.0045    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    3.9448   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    4.0902   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    1.6509   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -0.9591   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    0.1283   -3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    0.7282   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    1.0077    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    1.5334    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -0.2548   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -2.3259   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    0.9080   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.0054   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    1.7923   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    2.3272   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -0.0589   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580   -0.7554   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.9330   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -2.6813    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.6884    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -1.2299    3.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    0.5612    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    0.0116    4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -0.4065    3.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    0.8522    2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.0014    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -2.1263    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.2874    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -3.1002    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -2.6664   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -2.0166   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 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
 17 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 13 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 11  1  0
 30 14  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  6
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  1
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  1
 13 56  1  1
 16 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  6
 26 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  1
 35 76  1  0
 35 77  1  0
 35 78  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.369  -1.625  -1.381  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.444  -0.399  -1.288  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.935   0.522  -0.206  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.885  -0.224   1.082  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.411   1.896  -0.219  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.945   2.138  -0.076  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.807   3.679  -0.159  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.196   1.464  -1.148  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.163   0.640  -0.975  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.558   0.059  -2.233  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.578   0.254   0.302  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.154   0.211   0.109  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.412   0.349   1.343  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.853  -0.007   1.405  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.527  -0.270   0.190  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.832  -0.273  -0.920  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.911  -0.528   0.160  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.561  -0.767  -1.152  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.815  -1.887  -1.673  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.370   0.355  -2.081  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.412   1.412  -2.155  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.726   0.918  -1.779  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.700   1.612  -2.115  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.035  -0.329  -1.035  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.950  -1.320  -1.083  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.046  -2.253  -0.081  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.575  -0.514   1.350  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.946  -0.264   2.532  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.729  -0.253   3.750  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.605  -0.016   2.536  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.104   0.212   3.664  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.396  -0.020   2.510  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.409  -1.151   2.255  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.964  -1.116   0.834  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.314  -2.243   0.096  0.00  0.00           C+0
HETATM   36  H   UNK     0      -6.362  -1.897  -2.462  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.024  -2.409  -0.712  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.402  -1.353  -1.091  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.468  -0.834  -0.952  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.390   0.130  -2.241  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.067   0.608  -0.445  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.895  -0.307   1.511  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.260   0.282   1.860  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.532  -1.292   0.946  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.720   2.382  -1.198  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.970   2.521   0.548  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.582   1.859   0.907  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.249   4.005   0.832  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.742   3.945  -0.127  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.386   4.090  -0.980  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.509   1.651  -2.182  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.200  -0.959  -2.116  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.271   0.128  -3.085  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.701   0.728  -2.521  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.749   1.008   1.076  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.491   1.533   1.427  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.271  -0.255  -1.632  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.379  -2.326  -2.354  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.424   0.908  -1.782  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.118   0.005  -3.117  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.439   1.792  -3.226  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.150   2.327  -1.573  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.381  -0.059  -0.025  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.958  -0.755  -1.537  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.112  -1.933  -2.045  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.168  -2.681   0.047  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.631  -0.688   1.395  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.200  -1.230   3.967  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.489   0.561   3.652  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.097   0.012   4.635  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.173  -0.407   3.379  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.970   0.852   2.950  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.215  -1.001   3.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.925  -2.126   2.457  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.036  -1.287   0.908  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.225  -3.100   0.830  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.937  -2.666  -0.717  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.276  -2.017  -0.186  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   39   40                                             
CONECT    3    2    4    5   41                                             
CONECT    4    3   42   43   44                                             
CONECT    5    3    6   45   46                                             
CONECT    6    5    7    8   47                                             
CONECT    7    6   48   49   50                                             
CONECT    8    6    9   51                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   52   53   54                                             
CONECT   11    9   12   34   55                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   32   56                                             
CONECT   14   13   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   57                                                       
CONECT   17   15   18   27                                                  
CONECT   18   17   19   20   25                                             
CONECT   19   18   58                                                       
CONECT   20   18   21   59   60                                             
CONECT   21   20   22   61   62                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   63   64                                             
CONECT   25   24   26   18   65                                             
CONECT   26   25   66                                                       
CONECT   27   17   28   67                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   68   69   70                                             
CONECT   30   28   31   14                                                  
CONECT   31   30                                                            
CONECT   32   13   33   71   72                                             
CONECT   33   32   34   73   74                                             
CONECT   34   33   35   11   75                                             
CONECT   35   34   76   77   78                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   16                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
   -6.3688   -1.6253   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -0.3994   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348    0.5215   -0.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8850   -0.2240    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.8963   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    2.1376   -0.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8072    3.6787   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    1.4637   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.6398   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582    0.0589   -2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    0.2537    0.3019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1540    0.2107    0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    0.3487    1.3433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8530   -0.0072    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.2701    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -0.2730   -0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.5277    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605   -0.7668   -1.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8150   -1.8872   -1.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    0.3554   -2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    1.4119   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256    0.9175   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    1.6116   -2.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   -0.3290   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502   -1.3197   -1.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0461   -2.2530   -0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -0.5144    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -0.2640    2.5319 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -0.2527    3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -0.0160    2.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.2122    3.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7485    1.0077    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    1.5334    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -0.2548   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -2.3259   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    0.9080   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.0054   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    1.7923   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    2.3272   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -0.0589   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580   -0.7554   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.9330   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -2.6813    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.6884    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -1.2299    3.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    0.5612    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    0.0116    4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -0.4065    3.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2145   -1.0014    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -2.1263    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.2874    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -3.1002    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -2.6664   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -2.0166   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₃NO₆

Average Mass

489.6530 Da

Monoisotopic Mass

489.30904 Da

IUPAC Name

5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5S,6R)-6-[(2Z,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methyl-1,2-dihydropyridin-2-one

Traditional Name

5-[(1S,2R)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(2S,5S,6R)-6-[(2Z,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)C=C(C)C1OC(CCC1C)C1=C(O)C(=CN(C)C1=O)C1(O)CCC(=O)CC1O

InChI Identifier

InChI=1S/C28H43NO6/c1-7-16(2)12-17(3)13-19(5)26-18(4)8-9-22(35-26)24-25(32)21(15-29(6)27(24)33)28(34)11-10-20(30)14-23(28)31/h13,15-18,22-23,26,31-32,34H,7-12,14H2,1-6H3

InChI Key

CYNJYGDSSURTLH-UHFFFAOYSA-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	9014349
Fusarium oxysporum	Fungi	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Fusarium oxysporum EPH2RAA	KNApSAcK Database	22123792

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	3.13	ALOGPS
logP	3.24	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.6	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.1 m³·mol⁻¹	ChemAxon
Polarizability	55.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006193

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76168558

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jayasinghe L, Abbas HK, Jacob MR, Herath WH, Nanayakkara NP: N-Methyl-4-hydroxy-2-pyridinone analogues from Fusarium oxysporum. J Nat Prod. 2006 Mar;69(3):439-42. doi: 10.1021/np050487v. [PubMed:16562855 ]
Zhan J, Burns AM, Liu MX, Faeth SH, Gunatilaka AA: Search for cell motility and angiogenesis inhibitors with potential anticancer activity: beauvericin and other constituents of two endophytic strains of Fusarium oxysporum. J Nat Prod. 2007 Feb;70(2):227-32. doi: 10.1021/np060394t. Epub 2007 Feb 8. [PubMed:17286429 ]
Breinhold J, Ludvigsen S, Rassing BR, Rosendahl CN, Nielsen SE, Olsen CE: Oxysporidinone: a novel, antifungal N-methyl-4-hydroxy-2-pyridone from Fusarium oxysporum. J Nat Prod. 1997 Jan;60(1):33-5. doi: 10.1021/np9605596. [PubMed:9014349 ]
Sun WJ, Zhu HT, Zhang TY, Zhang MY, Wang D, Yang CR, Zhang YX, Zhang YJ: Two New Alkaloids from Fusarium tricinctum SYPF 7082, an Endophyte from the Root of Panax notoginseng. Nat Prod Bioprospect. 2018 Oct;8(5):391-396. doi: 10.1007/s13659-018-0171-0. Epub 2018 Jun 18. [PubMed:29915912 ]
Wang QX, Li SF, Zhao F, Dai HQ, Bao L, Ding R, Gao H, Zhang LX, Wen HA, Liu HW: Chemical constituents from endophytic fungus Fusarium oxysporum. Fitoterapia. 2011 Jul;82(5):777-81. doi: 10.1016/j.fitote.2011.04.002. Epub 2011 Apr 9. [PubMed:21497643 ]
Wijeratne EM, Gunatilaka AA: Biomimetic conversion of (-)-fusoxypyridone and (-)-oxysporidinone to (-)-sambutoxin: further evidence for the structure of the tricyclic pyridone alkaloid, (-)-fusoxypyridone. Bioorg Med Chem Lett. 2011 Apr 15;21(8):2327-9. doi: 10.1016/j.bmcl.2011.02.091. Epub 2011 Mar 16. [PubMed:21419624 ]

Showing NP-Card for Oxysporidinone (NP0023373)

MOL for NP0023373 (Oxysporidinone)

3D MOL for NP0023373 (Oxysporidinone)

3D SDF for NP0023373 (Oxysporidinone)

3D-SDF for NP0023373 (Oxysporidinone)

PDB for NP0023373 (Oxysporidinone)

3D PDB for NP0023373 (Oxysporidinone)

SMILES for NP0023373 (Oxysporidinone)

INCHI for NP0023373 (Oxysporidinone)

Structure for NP0023373 (Oxysporidinone)

3D Structure for NP0023373 (Oxysporidinone)