NP-MRD: Showing NP-Card for LL-Z1272α epoxide (NP0008674)

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Record Information

Version

2.0

Created at

2020-12-09 06:12:42 UTC

Updated at

2021-07-15 17:01:05 UTC

NP-MRD ID

NP0008674

Secondary Accession Numbers

None

Natural Product Identification

Common Name

LL-Z1272α epoxide

Provided By

NPAtlas

Description

LL-Z1272alpha epoxide is also known as LL-Z1272a epoxide. LL-Z1272α epoxide is found in Ascochyta and Ascochyta viciae. LL-Z1272α epoxide was first documented in 2009 (PMID: 19680284). Based on a literature review very few articles have been published on LL-Z1272alpha epoxide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106123D          

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M  END

     RDKit          3D

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  Mrv1652306242106123D          

 59 60  0  0  0  0            999 V2000
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   -3.3408    2.8791   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.6313   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -1.1611   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956    0.5047   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -2.6701   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7878   -2.0745    3.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -1.4047    4.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090   -3.0848    3.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3457    1.5571    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    1.8491   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    2.4801    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    1.9245   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.4338   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.1530    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    1.5592    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.6207   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.7413   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.8260   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -0.4856    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.2419    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -0.1619   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    1.6124   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    1.9665   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6758    1.7415   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283    0.0466    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5796    0.5573   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -1.4527   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -1.6683   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7401   -0.8671   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 15  5  1  0  0  0  0
 26 24  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
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  7 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  1  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C(C([H])=O)C(=C1Cl)C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H31ClO4/c1-14(7-6-8-15(2)10-12-19-23(4,5)28-19)9-11-17-21(26)18(13-25)16(3)20(24)22(17)27/h8-9,13,19,26-27H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t19-/m0/s1

> <INCHI_KEY>
LMVCGMIGVKSDEQ-LPSKSUNQSA-N

> <FORMULA>
C23H31ClO4

> <MOLECULAR_WEIGHT>
406.95

> <EXACT_MASS>
406.1910872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.23926361242292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-5-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
6.915343894000001

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.5275397632665

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.841199659872736

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2220437792258

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
117.1353

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-5-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
   -2.7301    2.3354   -1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    1.2706   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.0997   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -0.2629   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140   -0.7018    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -1.9515    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -2.8634    0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -2.4057    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -4.0091    2.4508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -1.5604    2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6939   -2.0612    3.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044   -0.3127    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1747    0.5831    2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8028    0.2300    3.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205    0.1166    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8170    1.3927    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669    1.5844   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    0.4127   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    0.7376    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    0.0370   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.0928   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.3775    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    0.7299   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539    1.0748   -0.6814 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9765    1.4074   -1.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073    0.3607   -1.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7176    0.6704   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785   -0.9837   -1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    1.8887   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    3.1069   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    2.8791   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.6313   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -1.1611   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956    0.5047   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -2.6701   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7878   -2.0745    3.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -1.4047    4.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090   -3.0848    3.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3457    1.5571    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    1.8491   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    2.4801    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    1.9245   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.4338   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.1530    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    1.5592    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.6207   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.7413   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.8260   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -0.4856    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.2419    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -0.1619   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    1.6124   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    1.9665   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6758    1.7415   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283    0.0466    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5796    0.5573   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -1.4527   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -1.6683   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7401   -0.8671   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 15  5  1  0
 26 24  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  1
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  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      -2.730   2.335  -1.661  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.894   1.271  -1.002  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.462   0.100  -0.758  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.864  -0.263  -1.077  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.614  -0.702   0.135  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.393  -1.952   0.665  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.482  -2.863   0.110  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.055  -2.406   1.787  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -4.760  -4.009   2.451  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -5.979  -1.560   2.399  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.694  -2.061   3.618  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.204  -0.313   1.875  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.175   0.583   2.514  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.803   0.230   3.527  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.521   0.117   0.741  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.817   1.393   0.286  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.467   1.584  -0.653  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.194   0.413  -0.007  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.609   0.738   0.340  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.625   0.037  -0.158  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.326  -1.093  -1.079  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.042   0.378   0.198  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.838   0.730  -1.042  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.254   1.075  -0.681  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.976   1.407  -1.938  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.407   0.361  -1.062  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.718   0.670  -0.349  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.378  -0.984  -1.710  0.00  0.00           C+0
HETATM   29  H   UNK     0      -3.231   1.889  -2.516  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.027   3.107  -2.090  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.341   2.879  -0.942  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.787  -0.631  -0.269  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.822  -1.161  -1.753  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.396   0.505  -1.639  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.934  -2.670  -0.712  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.788  -2.075   3.457  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.493  -1.405   4.486  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.309  -3.085   3.858  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.346   1.557   2.104  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.431   1.849  -0.506  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.514   2.480   0.007  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.081   1.925  -1.566  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.171  -0.434  -0.724  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.341   0.153   0.925  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.810   1.559   1.008  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.268  -1.621  -1.288  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.918  -0.741  -2.049  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.653  -1.826  -0.574  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.477  -0.486   0.734  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.059   1.242   0.891  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.802  -0.162  -1.699  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.402   1.612  -1.547  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.349   1.966  -0.028  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.676   1.742  -0.023  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.828   0.047   0.559  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.580   0.557  -1.004  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.381  -1.453  -1.704  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.111  -1.668  -1.222  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.740  -0.867  -2.755  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   17                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5   33   34                                             
CONECT    5    4    6   15                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   35                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   36   37   38                                             
CONECT   12   10   13   15                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13                                                            
CONECT   15   12   16    5                                                  
CONECT   16   15   40                                                       
CONECT   17    2   18   41   42                                             
CONECT   18   17   19   43   44                                             
CONECT   19   18   20   45                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   46   47   48                                             
CONECT   22   20   23   49   50                                             
CONECT   23   22   24   51   52                                             
CONECT   24   23   25   26   53                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28   24                                             
CONECT   27   26   54   55   56                                             
CONECT   28   26   57   58   59                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    7                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   27                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
   -2.7301    2.3354   -1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    1.2706   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.0997   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -0.2629   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140   -0.7018    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -1.9515    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -2.8634    0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -2.4057    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -4.0091    2.4508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -1.5604    2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6939   -2.0612    3.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044   -0.3127    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1747    0.5831    2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8028    0.2300    3.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205    0.1166    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8170    1.3927    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669    1.5844   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    0.4127   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    0.7376    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    0.0370   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.0928   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.3775    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    0.7299   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539    1.0748   -0.6814 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9765    1.4074   -1.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073    0.3607   -1.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7176    0.6704   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785   -0.9837   -1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    1.8887   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    3.1069   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    2.8791   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.6313   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -1.1611   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956    0.5047   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -2.6701   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7878   -2.0745    3.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930   -1.4047    4.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090   -3.0848    3.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3457    1.5571    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    1.8491   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    2.4801    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    1.9245   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.4338   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.1530    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    1.5592    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.6207   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.7413   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.8260   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -0.4856    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.2419    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -0.1619   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    1.6124   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    1.9665   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6758    1.7415   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283    0.0466    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5796    0.5573   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -1.4527   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -1.6683   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7401   -0.8671   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 15  5  1  0
 26 24  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  1
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
LL-Z1272a Epoxide	Generator
LL-Z1272Α epoxide	Generator

Chemical Formula

C₂₃H₃₁ClO₄

Average Mass

406.9500 Da

Monoisotopic Mass

406.19109 Da

IUPAC Name

3-chloro-5-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde

Traditional Name

3-chloro-5-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)CCC1OC1(C)C)=C/CC1=C(O)C(C=O)=C(C)C(Cl)=C1O

InChI Identifier

InChI=1S/C23H31ClO4/c1-14(7-6-8-15(2)10-12-19-23(4,5)28-19)9-11-17-21(26)18(13-25)16(3)20(24)22(17)27/h8-9,13,19,26-27H,6-7,10-12H2,1-5H3/b14-9+,15-8+

InChI Key

LMVCGMIGVKSDEQ-LPSKSUNQSA-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
Ascochyta	NPAtlas	19680284
Ascochyta viciae	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.81	ALOGPS
logP	6.92	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.14 m³·mol⁻¹	ChemAxon
Polarizability	46.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012316

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286912

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44542590

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hosono K, Ogihara J, Ohdake T, Masuda S: LL-Z1272alpha epoxide, a precursor of ascochlorin produced by a mutant of Ascochyta viciae. J Antibiot (Tokyo). 2009 Oct;62(10):571-4. doi: 10.1038/ja.2009.80. Epub 2009 Aug 14. [PubMed:19680284 ]

Showing NP-Card for LL-Z1272α epoxide (NP0008674)

MOL for NP0008674 (LL-Z1272α epoxide)

3D MOL for NP0008674 (LL-Z1272α epoxide)

3D SDF for NP0008674 (LL-Z1272α epoxide)

3D-SDF for NP0008674 (LL-Z1272α epoxide)

PDB for NP0008674 (LL-Z1272α epoxide)

3D PDB for NP0008674 (LL-Z1272α epoxide)

SMILES for NP0008674 (LL-Z1272α epoxide)

INCHI for NP0008674 (LL-Z1272α epoxide)

Structure for NP0008674 (LL-Z1272α epoxide)

3D Structure for NP0008674 (LL-Z1272α epoxide)