NP-MRD: Showing NP-Card for (10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione (NP0256216)

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Record Information

Version

1.0

Created at

2022-09-07 20:57:38 UTC

Updated at

2022-09-07 20:57:38 UTC

NP-MRD ID

NP0256216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione

Description

Mayolide D belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. It was first documented in 2022 (PMID: 36100189). Based on a literature review a significant number of articles have been published on Mayolide D (PMID: 36100184) (PMID: 36100130) (PMID: 36100104) (PMID: 36100063).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222572D          

 25 27  0  0  0  0            999 V2000
    1.3555   -3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -1.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
  2 25  1  0  0  0  0
  6 25  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.0616    0.1480    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    0.0109   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -0.3392   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026   -0.3629   -1.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.6289   -2.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -0.8737   -1.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9044   -2.1904   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -2.8383   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -4.1485    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -2.3230   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -2.4330    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -1.6910    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -0.6208    0.8273 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1171   -0.4275    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -0.9308   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    0.6861    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    1.7324    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    2.9761    0.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5095    2.8611    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    3.0028   -0.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3641    4.3426   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    1.8861   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    1.1987   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    1.5810   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    0.2005   -0.4921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1228   -0.0053    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    0.4151    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -0.7632   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -2.5987   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -4.0102    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -4.6725    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -4.8078   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -1.3122   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -2.9653   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -3.1923    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -1.8418    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    0.3195    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -1.4001    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -0.0212    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.8890   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    1.0527    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    0.5186    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    1.9995    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    1.2939   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    3.9481    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    4.3715   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    5.1659   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    4.5553   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    2.2911   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    1.7185   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    0.0114    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  2 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 22 20  1  0
 20 21  1  1
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 13  1  0
 13 14  1  0
 13 15  1  6
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  8  1  0
 25  6  1  0
 18 20  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
  7 29  1  0
  6 28  1  6
  1 26  1  0
  1 27  1  0
 25 51  1  1
 24 49  1  0
 24 50  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 18 45  1  1
 17 43  1  0
 17 44  1  0
 16 41  1  0
 16 42  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 12 36  1  0
 11 35  1  0
 10 33  1  0
 10 34  1  0
M  END


  Mrv1652309072222572D          

 25 27  0  0  0  0            999 V2000
    1.3555   -3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -2.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -1.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    0.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
  2 25  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C/C2OC(=O)C(=C)C2CC(=O)C2(C)OC2CCC(C)(O)\C=C\C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-12-6-5-8-19(3,23)9-7-17-20(4,25-17)16(21)11-14-13(2)18(22)24-15(14)10-12/h5,8,10,14-15,17,23H,2,6-7,9,11H2,1,3-4H3/b8-5+,12-10+

> <INCHI_KEY>
NTIKLJYWIVBJQI-JPFJJCCVSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6537958257373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E,13E)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0^{4,6}]octadeca-10,13-diene-3,17-dione

> <JCHEM_LOGP>
2.8701278416666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.529960734516823

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.621207937249729

> <JCHEM_PKA_STRONGEST_BASIC>
-2.934908628818949

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
94.9204

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(10E,13E)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0^{4,6}]octadeca-10,13-diene-3,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.530  -6.258   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.958  -4.829   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.465  -4.452   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.718  -5.438   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.362  -2.915   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.791  -2.343   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.322  -0.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.336   0.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.181   0.023   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.867   1.731   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.384   1.994   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.371   0.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.888   1.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.366   2.523   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.224   1.840   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.875  -0.109   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.344  -1.554   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.330  -2.737   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.316  -3.919   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.799  -4.182   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.062  -5.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.281  -4.445   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.750  -5.891   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.295  -3.262   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.778  -3.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   20                                                       
CONECT   20   19   18   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₅

Average Mass

346.4230 Da

Monoisotopic Mass

346.17802 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C1=C/C2OC(=O)C(=C)C2CC(=O)C2(C)OC2CCC(C)(O)\C=C\C1

InChI Identifier

InChI=1S/C20H26O5/c1-12-6-5-8-19(3,23)9-7-17-20(4,25-17)16(21)11-14-13(2)18(22)24-15(14)10-12/h5,8,10,14-15,17,23H,2,6-7,9,11H2,1,3-4H3/b8-5+,12-10+

InChI Key

NTIKLJYWIVBJQI-JPFJJCCVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Gamma butyrolactone
Oxolane
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Aldehyde
Alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

4947361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443338

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang S, Teng Z, Li Y, Chen F, Liu X, Liu S, He J, Wang W: A novel vertical dual-loop limited oxygen reactor for rapid start-up of simultaneous partial nitritation and anammox process: Performances and mechanisms of efficient nitrogen removal from landfill leachate. Bioresour Technol. 2022 Sep 10:127947. doi: 10.1016/j.biortech.2022.127947. [PubMed:36100189 ]
Lee HS, Xin W, Katakojwala R, Venkata Mohan S, Md Tabish N: Microbial electrolysis cells for the production of biohydrogen in dark fermentation- A review. Bioresour Technol. 2022 Sep 10:127934. doi: 10.1016/j.biortech.2022.127934. [PubMed:36100184 ]
Erben Y, Marquez CP, Prudencio M, Fortich S, Gendron T, Sanghavi D, Hickson L, Li Y, Edwards MA, Ritchie C, Moreno Franco P, Petrucelli L, Meschia JF: Race affects adverse outcomes of Deep Venous Thrombosis, Pulmonary Embolism, and Acute Kidney Injury in COVID-19 Hospitalized Patients. J Vasc Surg Venous Lymphat Disord. 2022 Sep 10. pii: S2213-333X(22)00356-0. doi: 10.1016/j.jvsv.2022.05.019. [PubMed:36100130 ]
Dundar OA, Mehenktas C, Ozgur Arar: Removal of Antimony(III) and Antimony(V) from water samples through water-soluble polymer-enhanced ultrafiltration. Environ Res. 2022 Sep 10:114324. doi: 10.1016/j.envres.2022.114324. [PubMed:36100104 ]
Lee SY, Kim KR: Factors Affecting Adverse Events after Venous Malformation Sclerotherapy: Single Vascular Anomalies Center Experience. J Vasc Interv Radiol. 2022 Sep 10. pii: S1051-0443(22)01186-1. doi: 10.1016/j.jvir.2022.09.001. [PubMed:36100063 ]
LOTUS database [Link]

Showing NP-Card for (10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione (NP0256216)

MOL for NP0256216 ((10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione)

3D MOL for NP0256216 ((10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione)

3D SDF for NP0256216 ((10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione)

3D-SDF for NP0256216 ((10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione)

PDB for NP0256216 ((10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione)

3D PDB for NP0256216 ((10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione)

SMILES for NP0256216 ((10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione)

INCHI for NP0256216 ((10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione)

Structure for NP0256216 ((10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione)

3D Structure for NP0256216 ((10e,13e)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-10,13-diene-3,17-dione)