NP-MRD: Showing NP-Card for chejuenolide A (NP0037766)

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Record Information

Version

2.0

Created at

2021-06-20 20:36:53 UTC

Updated at

2021-06-30 00:10:09 UTC

NP-MRD ID

NP0037766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chejuenolide A

Provided By

JEOL Database JEOL Logo

Description

chejuenolide A is found in Hahella chejuensis. chejuenolide A was first documented in 2008 (Choi, Y.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122363D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202122363D          

 61 61  0  0  0  0            999 V2000
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   -0.3530   -0.5042    2.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1152   -0.7968    4.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.8618   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    0.5838   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    2.0649   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    2.1987    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8030    4.9822    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    3.8602    3.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    4.0060    4.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    1.9728    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    4.3540    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    4.2253   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    2.3315    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    1.1779   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883    2.2027   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    2.0224   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    0.7131   -5.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902    1.7755   -4.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    2.4759   -5.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    2.4343   -4.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    0.7690   -3.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.5952   -2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -1.5989   -4.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.5191   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    0.3074   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.7458   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -4.1505    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -3.4451    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -3.4377    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -1.2240    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -1.8395    4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -0.6296    4.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.1711    4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 22 23  2  0  0  0  0
  7  6  2  0  0  0  0
 23 25  1  0  0  0  0
  9 10  2  0  0  0  0
 25 27  1  0  0  0  0
 27  5  1  0  0  0  0
  6  5  1  0  0  0  0
 25 26  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 17  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
  5  4  1  0  0  0  0
 17 18  2  0  0  0  0
  8  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 19 21  1  0  0  0  0
  4  2  1  0  0  0  0
  9  7  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
  2  3  2  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
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  6  0  0  0
  6 34  1  0  0  0  0
  5 33  1  1  0  0  0
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 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
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 27 58  1  6  0  0  0
 12 41  1  0  0  0  0
 28 59  1  0  0  0  0
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 28 61  1  0  0  0  0
  4 32  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
 16 45  1  0  0  0  0
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 16 47  1  0  0  0  0
 20 51  1  0  0  0  0
 24 55  1  0  0  0  0
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 24 57  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037766

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H33NO4/c1-15-6-10-20(26)12-8-16(2)14-22(24-19(5)25)18(4)23(28)17(3)9-13-21(27)11-7-15/h6-9,11-12,14,18,20-22,26-27H,10,13H2,1-5H3,(H,24,25)/b11-7-,12-8+,15-6-,16-14-,17-9-/t18-,20-,21-,22+/m1/s1

> <INCHI_KEY>
UTURGGMCWRWPTG-BLEOPDEBSA-N

> <FORMULA>
C23H33NO4

> <MOLECULAR_WEIGHT>
387.52

> <EXACT_MASS>
387.240958547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.722543720010414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S,2Z,4E,6R,8Z,10Z,12S,14Z,17R)-6,12-dihydroxy-3,9,15,17-tetramethyl-16-oxocycloheptadeca-2,4,8,10,14-pentaen-1-yl]acetamide

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.5292848190000004

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.73355516388413

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.691645906860039

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0101750829882663

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
117.4075

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2Z,4E,6R,8Z,10Z,12S,14Z,17R)-6,12-dihydroxy-3,9,15,17-tetramethyl-16-oxocycloheptadeca-2,4,8,10,14-pentaen-1-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 61  0  0  0  0  0  0  0  0999 V2000
    2.5239    1.3441   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6698    3.3082   -0.3509 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3462   -0.5266   -2.6761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0397   -1.6469   -3.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5990   -1.8460   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -1.9905    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -3.3272    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -0.8170    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -0.2151    1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -0.5042    2.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1152   -0.7968    4.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.8618   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2947    2.0649   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    2.1987    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    0.8092    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    2.2415    4.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    4.9822    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    3.8602    3.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    4.0060    4.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    1.9728    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    4.3540    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    4.2253   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0883    2.2027   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    2.0224   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    0.7131   -5.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902    1.7755   -4.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    2.4759   -5.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    2.4343   -4.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    0.7690   -3.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.5952   -2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -1.5989   -4.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.5191   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    0.3074   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.7458   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -4.1505    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -3.4451    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -3.4377    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -1.2240    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -1.8395    4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -0.6296    4.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.1711    4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 22 23  2  0
  7  6  2  0
 23 25  1  0
  9 10  2  0
 25 27  1  0
 27  5  1  0
  6  5  1  0
 25 26  2  0
 10 11  1  0
 11 12  1  0
 15 17  1  0
 27 28  1  0
 13 14  1  0
  5  4  1  0
 17 18  2  0
  8  7  1  0
 14 15  2  0
 15 16  1  0
 18 19  1  0
 19 20  1  0
 23 24  1  0
 19 21  1  0
  4  2  1  0
  9  7  1  0
  2  1  1  0
 21 22  1  0
  2  3  2  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  6
  6 34  1  0
  5 33  1  1
 17 48  1  0
 18 49  1  0
 19 50  1  1
 21 52  1  0
 21 53  1  0
 22 54  1  0
 27 58  1  6
 12 41  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
  4 32  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 20 51  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.524   1.344  -0.309  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.983   0.685   0.931  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.495  -0.317   1.418  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.894   1.326   1.472  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.289   0.908   2.723  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.485   2.068   3.322  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.430   2.905   2.839  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.969   3.996   3.736  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.002   2.789   1.506  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.993   3.530   0.981  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.670   3.308  -0.351  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.059   3.134  -0.052  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.169   2.105  -1.179  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.861   1.959  -2.511  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.289   1.759  -3.713  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.119   1.677  -4.967  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.861   1.655  -3.937  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.032   0.692  -3.502  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.346  -0.527  -2.676  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.040  -1.647  -3.510  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.461  -0.574  -1.413  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.599  -1.846  -0.615  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.904  -1.990   0.688  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.983  -3.327   1.360  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.259  -0.817   1.548  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.306  -0.215   1.315  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.353  -0.504   2.734  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.115  -0.797   4.029  0.00  0.00           C+0
HETATM   29  H   UNK     0       1.732   1.862  -0.858  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.959   0.584  -0.964  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.295   2.065  -0.024  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.589   2.199   1.061  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.155   0.809   3.399  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.178   2.241   4.356  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.803   4.982   3.289  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.042   3.860   3.911  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.484   4.006   4.718  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.617   1.973   0.907  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.419   4.354   1.548  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.576   4.225  -0.944  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.120   2.332   0.498  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.363   1.178  -0.627  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.088   2.203  -1.317  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.948   2.022  -2.459  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.968   0.713  -5.465  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.190   1.776  -4.760  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.845   2.476  -5.665  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.447   2.434  -4.577  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.012   0.769  -3.806  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.403  -0.595  -2.399  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.660  -1.599  -4.259  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.594  -0.519  -1.716  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.658   0.307  -0.796  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.377  -2.746  -1.190  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.886  -4.151   0.644  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.947  -3.445   1.866  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.186  -3.438   2.102  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.475  -1.224   2.693  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.451  -1.839   4.054  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.479  -0.630   4.904  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.009  -0.171   4.125  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   32                                                  
CONECT    5   27    6    4   33                                             
CONECT    6    7    5   34                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   35   36   37                                             
CONECT    9   10    7   38                                                  
CONECT   10    9   11   39                                                  
CONECT   11   13   10   12   40                                             
CONECT   12   11   41                                                       
CONECT   13   11   14   42   43                                             
CONECT   14   13   15   44                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   45   46   47                                             
CONECT   17   15   18   48                                                  
CONECT   18   17   19   49                                                  
CONECT   19   18   20   21   50                                             
CONECT   20   19   51                                                       
CONECT   21   19   22   52   53                                             
CONECT   22   23   21   54                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   55   56   57                                             
CONECT   25   23   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25    5   28   58                                             
CONECT   28   27   59   60   61                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

RDKit          3D

61 61  0  0  0  0  0  0  0  0999 V2000
    2.5239    1.3441   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831    0.6850    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -0.3165    1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    1.3258    1.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    0.9081    2.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4848    2.0680    3.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    2.9051    2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    3.9962    3.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    2.7890    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    3.5304    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    3.3082   -0.3509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0585    3.1337   -0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    2.1051   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    1.9586   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888    1.7590   -3.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    1.6774   -4.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    1.6548   -3.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    0.6919   -3.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -0.5266   -2.6761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0397   -1.6469   -3.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -0.5735   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -1.8460   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -1.9905    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -3.3272    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -0.8170    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -0.2151    1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -0.5042    2.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1152   -0.7968    4.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.8618   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    0.5838   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    2.0649   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    2.1987    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    0.8092    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    2.2415    4.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    4.9822    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    3.8602    3.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    4.0060    4.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    1.9728    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    4.3540    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    4.2253   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    2.3315    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    1.1779   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883    2.2027   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    2.0224   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    0.7131   -5.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902    1.7755   -4.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    2.4759   -5.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    2.4343   -4.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    0.7690   -3.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.5952   -2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -1.5989   -4.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.5191   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    0.3074   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.7458   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -4.1505    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -3.4451    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -3.4377    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -1.2240    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -1.8395    4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -0.6296    4.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.1711    4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 22 23  2  0
  7  6  2  0
 23 25  1  0
  9 10  2  0
 25 27  1  0
 27  5  1  0
  6  5  1  0
 25 26  2  0
 10 11  1  0
 11 12  1  0
 15 17  1  0
 27 28  1  0
 13 14  1  0
  5  4  1  0
 17 18  2  0
  8  7  1  0
 14 15  2  0
 15 16  1  0
 18 19  1  0
 19 20  1  0
 23 24  1  0
 19 21  1  0
  4  2  1  0
  9  7  1  0
  2  1  1  0
 21 22  1  0
  2  3  2  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  6
  6 34  1  0
  5 33  1  1
 17 48  1  0
 18 49  1  0
 19 50  1  1
 21 52  1  0
 21 53  1  0
 22 54  1  0
 27 58  1  6
 12 41  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
  4 32  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 20 51  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₃NO₄

Average Mass

387.5200 Da

Monoisotopic Mass

387.24096 Da

IUPAC Name

N-[(1S,2Z,4E,6R,8Z,10Z,12S,14Z,17R)-6,12-dihydroxy-3,9,15,17-tetramethyl-16-oxocycloheptadeca-2,4,8,10,14-pentaen-1-yl]acetamide

Traditional Name

N-[(1S,2Z,4E,6R,8Z,10Z,12S,14Z,17R)-6,12-dihydroxy-3,9,15,17-tetramethyl-16-oxocycloheptadeca-2,4,8,10,14-pentaen-1-yl]acetamide

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])\C([H])=C(/[H])\C(=C([H])/[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(C(=O)\C(=C([H])/C([H])([H])[C@]([H])(O[H])\C([H])=C(\[H])/C(=C([H])\C1([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C23H33NO4/c1-15-6-10-20(26)12-8-16(2)14-22(24-19(5)25)18(4)23(28)17(3)9-13-21(27)11-7-15/h6-9,11-12,14,18,20-22,26-27H,10,13H2,1-5H3,(H,24,25)/b11-7-,12-8+,15-6-,16-14-,17-9-/t18-,20-,21-,22+/m1/s1

InChI Key

UTURGGMCWRWPTG-BLEOPDEBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hahella chejuensis	JEOL database	Choi, Y.-H., et al, Tetrahedron Letts. 49, 7128 (2008)

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	2.54	ALOGPS
logP	2.53	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.69	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	117.41 m³·mol⁻¹	ChemAxon
Polarizability	43.72 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

Not Available

References

General References

Choi, Y.-H., et al. (2008). Choi, Y.-H., et al, Tetrahedron Letts. 49, 7128 (2008). Tetrahedron Lett.

Showing NP-Card for chejuenolide A (NP0037766)

MOL for NP0037766 (chejuenolide A)

3D MOL for NP0037766 (chejuenolide A)

3D SDF for NP0037766 (chejuenolide A)

3D-SDF for NP0037766 (chejuenolide A)

PDB for NP0037766 (chejuenolide A)

3D PDB for NP0037766 (chejuenolide A)

SMILES for NP0037766 (chejuenolide A)

INCHI for NP0037766 (chejuenolide A)

Structure for NP0037766 (chejuenolide A)

3D Structure for NP0037766 (chejuenolide A)