NP-MRD: Showing NP-Card for (2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid (NP0247732)

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Record Information

Version

2.0

Created at

2022-09-07 09:41:32 UTC

Updated at

2022-09-07 09:41:33 UTC

NP-MRD ID

NP0247732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid

Description

(2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid is found in Nardophyllum lanatum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211412D          

 29 29  0  0  0  0            999 V2000
    4.8546    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    8.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    4.8268    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 59 59  0  0  0  0  0  0  0  0999 V2000
    4.6700   -3.8896   -1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -2.9924   -1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -2.9597   -3.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -2.1922   -0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -1.3068   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -0.5246    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -0.5755    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -1.4094    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -0.4350    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    0.5694    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    1.8807    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    2.6331    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    3.8937    0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    1.7320   -0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    0.4392   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    0.4592    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -0.3598   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    0.4320   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    0.5579   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803    1.3895   -1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    1.9528   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    0.8795    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758    0.8453    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076   -0.4101    2.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    1.8654    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7661    3.0013    0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -0.0271   -2.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.1390   -3.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -0.7669   -2.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -4.7391   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -3.3505   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -4.2531   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -0.5389   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -1.8354   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    0.1100    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -1.9324    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   -2.0657    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    0.0262    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -1.0458    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    2.3511    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114   -0.0849   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -0.1137   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    0.9478    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.1667   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.9818    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -1.1295   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.9906    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    0.7413   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    2.1850   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    2.6043    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    2.6256   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -0.0250    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531   -0.0386    3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525   -0.8252    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6821   -1.1533    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8459    1.3512    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2585    2.0930    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7945    3.8174    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -1.7183   -3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 19 27  1  0
 27 29  1  0
 27 28  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 15 41  1  0
 15 42  1  0
M  END


  Mrv1652309072211412D          

 29 29  0  0  0  0            999 V2000
    4.8546    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    8.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    4.8268    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC\C(CC\C=C(\CC\C=C(\C)CO)C(O)=O)=C/CCC1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7/c1-16(13-23)6-3-10-20(22(26)27)11-5-8-18(14-28-17(2)24)7-4-9-19-12-21(25)29-15-19/h6-7,11-12,23H,3-5,8-10,13-15H2,1-2H3,(H,26,27)/b16-6-,18-7-,20-11-

> <INCHI_KEY>
ZKJVHLFUJUCSPP-GIYUWAFBSA-N

> <FORMULA>
C22H30O7

> <MOLECULAR_WEIGHT>
406.475

> <EXACT_MASS>
406.199153306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.95451692389146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,6Z)-6-[(acetyloxy)methyl]-2-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2,5-dihydrofuran-3-yl)nona-2,6-dienoic acid

> <JCHEM_LOGP>
2.8303953813333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.432512998277037

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.577963479573836

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068385663824

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
111.35529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z)-6-[(acetyloxy)methyl]-2-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid

> <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       9.062   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.728   5.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.728   4.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.395   6.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.061   9.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.061  10.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.395  11.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.395  12.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.061  13.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.061  15.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.727  15.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.727  17.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.393  15.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.060  15.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.728  10.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.062  11.320   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.728   9.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   10                                                       
CONECT   16    6   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₇

Average Mass

406.4750 Da

Monoisotopic Mass

406.19915 Da

IUPAC Name

(2Z,6Z)-6-[(acetyloxy)methyl]-2-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2,5-dihydrofuran-3-yl)nona-2,6-dienoic acid

Traditional Name

(2Z,6Z)-6-[(acetyloxy)methyl]-2-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC\C(CC\C=C(\CC\C=C(\C)CO)C(O)=O)=C/CCC1=CC(=O)OC1

InChI Identifier

InChI=1S/C22H30O7/c1-16(13-23)6-3-10-20(22(26)27)11-5-8-18(14-28-17(2)24)7-4-9-19-12-21(25)29-15-19/h6-7,11-12,23H,3-5,8-10,13-15H2,1-2H3,(H,26,27)/b16-6-,18-7-,20-11-

InChI Key

ZKJVHLFUJUCSPP-GIYUWAFBSA-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
Nardophyllum lanatum	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	2.83	ChemAxon
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	111.36 m³·mol⁻¹	ChemAxon
Polarizability	43.95 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

LOTUS database [Link]

Showing NP-Card for (2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid (NP0247732)

MOL for NP0247732 ((2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid)

3D MOL for NP0247732 ((2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid)

3D SDF for NP0247732 ((2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid)

3D-SDF for NP0247732 ((2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid)

PDB for NP0247732 ((2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid)

3D PDB for NP0247732 ((2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid)

SMILES for NP0247732 ((2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid)

INCHI for NP0247732 ((2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid)

Structure for NP0247732 ((2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid)

3D Structure for NP0247732 ((2z,6z)-6-[(acetyloxy)methyl]-2-[(3z)-5-hydroxy-4-methylpent-3-en-1-yl]-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid)