NP-MRD: Showing NP-Card for (3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate (NP0309961)

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Record Information

Version

2.0

Created at

2022-09-11 04:53:56 UTC

Updated at

2022-09-11 04:53:57 UTC

NP-MRD ID

NP0309961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate

Description

Bellidisin D belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. (3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate is found in Didymella bellidis. Based on a literature review very few articles have been published on Bellidisin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206532D          

 25 26  0  0  1  0            999 V2000
    1.0164    4.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.7757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8414    4.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.1257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5559    2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1118   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.0132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414    6.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.6007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125    6.0132    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.6104    2.6178    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    2.1133   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    1.3141   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    0.0848   -0.9331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1435    0.5497    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.3870    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    1.1644    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -0.5846   -0.0596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3864   -0.4643    0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.1093   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    0.1239   -1.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231   -0.0014    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    0.3342   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    0.4453    0.2709 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3975    1.2355    1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206    1.7976    0.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4112    1.7567    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.0101    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -2.4423    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -1.4851    1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -1.2024    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955   -1.7653    0.5123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3770   -3.0620    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -0.9171   -0.6956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9305   -1.7861   -1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    2.9089    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    1.9009    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    3.5416    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    3.0190   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    1.6152   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006    1.0452   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    1.9465   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.3315   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -0.3380   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -0.2003    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.5381   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648   -0.4726    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    2.6421   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9567    2.4541    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912    0.7462    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    1.9967   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -2.6194   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -2.3068   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -2.6483    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -3.4559    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -0.9469    2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -0.4493    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545   -1.9152    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -3.7286    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882   -0.3782   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -2.6583   -1.5816 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 24  4  1  0
 16 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  6
  8 34  1  6
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  1
 25 51  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  1
 16 38  1  6
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END


  Mrv1652309112206532D          

 25 26  0  0  1  0            999 V2000
    1.0164    4.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.7757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8414    4.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.1257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5559    2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1118   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.0132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414    6.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.6007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125    6.0132    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0309961

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O7/c1-3-6-14-17(21)12(19)7-4-5-8-15(18(22)25-14)24-16(20)10-9-13-11(2)23-13/h4,7,9-15,17,19,21H,3,5-6,8H2,1-2H3/b7-4+,10-9+/t11-,12-,13-,14+,15-,17-/m0/s1

> <INCHI_KEY>
NCVMEALWQIYJKE-NENNPKEPSA-N

> <FORMULA>
C18H26O7

> <MOLECULAR_WEIGHT>
354.399

> <EXACT_MASS>
354.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.111313264305274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,8S,9S,10R)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-3-yl (2E)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate

> <JCHEM_LOGP>
2.0137326276666654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.690566200654711

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.049659722012318

> <JCHEM_PKA_STRONGEST_BASIC>
-3.341324212162851

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
90.15329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8S,9S,10R)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2E)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.897   8.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   8.915   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   8.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104   8.915   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.437   8.145   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.437   6.605   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.104   5.835   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.771   5.835   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.771   4.295   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.105   3.525   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.438   4.295   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.105   1.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.438   1.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.438  -0.325   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668  -1.659   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.208  -1.659   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.542  -2.429   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.105   6.605   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.105   8.145   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.771   8.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.771  10.455   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.437  11.225   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.437  12.765   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.104  10.455   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.770  11.225   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15   14   17                                                  
CONECT   17   16                                                            
CONECT   18    8   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    4   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆O₇

Average Mass

354.3990 Da

Monoisotopic Mass

354.16785 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC[C@H]1OC(=O)[C@H](CC\C=C\[C@H](O)[C@@H]1O)OC(=O)\C=C\[C@@H]1O[C@H]1C

InChI Identifier

InChI=1S/C18H26O7/c1-3-6-14-17(21)12(19)7-4-5-8-15(18(22)25-14)24-16(20)10-9-13-11(2)23-13/h4,7,9-15,17,19,21H,3,5-6,8H2,1-2H3/b7-4+,10-9+/t11-,12-,13-,14+,15-,17-/m0/s1

InChI Key

NCVMEALWQIYJKE-NENNPKEPSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Didymella bellidis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxocins

Sub Class

Not Available

Direct Parent

Oxocins

Alternative Parents

Substituents

Oxocin
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
1,2-diol
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682464

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate (NP0309961)

MOL for NP0309961 ((3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate)

3D MOL for NP0309961 ((3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate)

3D SDF for NP0309961 ((3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate)

3D-SDF for NP0309961 ((3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate)

PDB for NP0309961 ((3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate)

3D PDB for NP0309961 ((3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate)

SMILES for NP0309961 ((3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate)

INCHI for NP0309961 ((3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate)

Structure for NP0309961 ((3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate)

3D Structure for NP0309961 ((3s,6e,8s,9s,10r)-8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydrooxecin-3-yl (2e)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoate)