NP-MRD: Showing NP-Card for durumolide A (NP0037733)

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Record Information

Version

2.0

Created at

2021-06-20 20:35:24 UTC

Updated at

2021-06-30 00:10:06 UTC

NP-MRD ID

NP0037733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

durumolide A

Provided By

JEOL Database JEOL Logo

Description

durumolide A is found in Lobophytum durum. durumolide A was first documented in 2008 (Cheng, S.-Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122353D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202122353D          

 59 61  0  0  0  0            999 V2000
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    1.2281    1.7106    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    2.4110   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.2658   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    0.6682   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.1271   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -3.1806   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -1.6626   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.3621    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -1.9995    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -1.4315    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -3.6435   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -2.3909   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -3.4631   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -1.9042    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -4.5027    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -4.9127    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -4.8201    3.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -3.5952    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -1.9639    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -3.4337    3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -1.1905    3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -0.7955    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    0.2169    4.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    3.3482    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    2.4626    2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    2.2712    4.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    0.3178    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    2.8173    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 25 26  2  0  0  0  0
  9 11  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 17  1  0  0  0  0
 26 28  1  0  0  0  0
 28  6  1  0  0  0  0
 22 23  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  2  3  0  0  0
  7  8  1  0  0  0  0
  3  4  2  0  0  0  0
 11 12  1  1  0  0  0
 19 20  2  0  0  0  0
 12 13  1  0  0  0  0
 20 22  1  0  0  0  0
  9 36  1  6  0  0  0
  7  6  1  0  0  0  0
 26 27  1  0  0  0  0
  6  5  1  0  0  0  0
 28 29  1  0  0  0  0
 22 24  1  0  0  0  0
 13 14  1  0  0  0  0
 24 25  1  0  0  0  0
 14 15  1  0  0  0  0
  5  3  1  0  0  0  0
 14 16  2  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 28 58  1  6  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 33  1  6  0  0  0
  6 32  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 22 50  1  6  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 23 51  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 29 59  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])C([H])([H])[C@]2([H])C(=C([H])[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])\C(=C([H])/C1([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7/c1-12-6-5-9-22(11-27-15(4)23)18(29-22)10-16-14(3)21(26)28-20(16)19(25)13(2)7-8-17(12)24/h6-7,16-20,24-25H,3,5,8-11H2,1-2,4H3/b12-6-,13-7-/t16-,17+,18-,19-,20-,22+/m1/s1

> <INCHI_KEY>
SBTZVNIBVMVSSU-LJNXSNHASA-N

> <FORMULA>
C22H30O7

> <MOLECULAR_WEIGHT>
406.475

> <EXACT_MASS>
406.199153306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.423588208231976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,3R,5S,8Z,10S,12Z,14R,15R)-10,14-dihydroxy-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.0^{3,5}]octadeca-8,12-dien-5-yl]methyl acetate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.663600183000001

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.181760315278495

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.580462615686933

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4064632552640375

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
106.0817

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3R,5S,8Z,10S,12Z,14R,15R)-10,14-dihydroxy-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.0^{3,5}]octadeca-8,12-dien-5-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
    2.3196    3.9230   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    3.4886   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    4.3021    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    5.4755    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    3.4995    1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.1260    0.7431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5976    2.2136   -0.7688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2886    0.9846   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -0.1563   -1.6587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7711   -0.9316   -2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -1.6438   -1.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0824   -2.0879   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -1.6350    0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -1.9674    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -1.4052    2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -2.6354    0.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -2.6892   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -2.8810   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -3.6414    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -3.3713    2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -4.2214    2.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -2.2408    2.8173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3202   -2.6991    4.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.0046    2.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.2141    3.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    1.2555    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    2.3957    3.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    1.3340    1.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0610    1.8715    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    3.3448   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    4.8946   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.7106    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    2.4110   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.2658   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    0.6682   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.1271   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -3.1806   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -1.6626   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.3621    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -1.9995    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -1.4315    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -3.6435   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -2.3909   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -3.4631   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -1.9042    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -4.5027    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -4.9127    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -4.8201    3.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -3.5952    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -1.9639    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -3.4337    3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -1.1905    3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -0.7955    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    0.2169    4.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    3.3482    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    2.4626    2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    2.2712    4.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    0.3178    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    2.8173    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 25 26  2  0
  9 11  1  0
 10  9  1  0
 11 10  1  0
 11 17  1  0
 26 28  1  0
 28  6  1  0
 22 23  1  0
 17 18  1  0
 20 21  1  0
 18 19  1  0
  2  1  2  3
  7  8  1  0
  3  4  2  0
 11 12  1  1
 19 20  2  0
 12 13  1  0
 20 22  1  0
  9 36  1  6
  7  6  1  0
 26 27  1  0
  6  5  1  0
 28 29  1  0
 22 24  1  0
 13 14  1  0
 24 25  1  0
 14 15  1  0
  5  3  1  0
 14 16  2  0
  7  2  1  0
  9  8  1  0
 28 58  1  6
  8 34  1  0
  8 35  1  0
  7 33  1  6
  6 32  1  1
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 22 50  1  6
 24 52  1  0
 24 53  1  0
 25 54  1  0
 23 51  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
  1 30  1  0
  1 31  1  0
 12 37  1  0
 12 38  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 29 59  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.320   3.923  -1.655  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.382   3.489  -0.804  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.962   4.302   0.360  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.208   5.476   0.559  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.214   3.499   1.162  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.356   2.126   0.743  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.598   2.214  -0.769  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.289   0.985  -1.377  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.345  -0.156  -1.659  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.771  -0.932  -2.790  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.715  -1.644  -1.542  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.082  -2.088  -1.078  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.297  -1.635   0.265  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.520  -1.967   0.760  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.695  -1.405   2.137  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.362  -2.635   0.177  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.382  -2.689  -1.560  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.092  -2.881  -0.217  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.277  -3.641   0.796  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.155  -3.371   2.112  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.751  -4.221   2.970  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.883  -2.241   2.817  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.320  -2.699   4.097  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.015  -1.005   2.989  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.766   0.214   3.414  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.153   1.256   2.645  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.904   2.396   3.291  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.907   1.334   1.143  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.061   1.871   0.496  0.00  0.00           O+0
HETATM   30  H   UNK     0       2.638   3.345  -2.515  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.790   4.895  -1.517  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.228   1.711   1.268  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.343   2.411  -1.300  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.743   1.266  -2.334  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.114   0.668  -0.731  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.701   0.127  -1.654  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.164  -3.181  -1.115  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.858  -1.663  -1.727  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.367  -0.362   2.160  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.127  -2.000   2.854  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.754  -1.432   2.406  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.019  -3.644  -1.925  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.145  -2.391  -2.292  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.004  -3.463  -0.397  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.405  -1.904   0.161  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.259  -4.503   0.395  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.356  -4.913   2.373  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.164  -4.820   3.674  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.444  -3.595   3.540  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.790  -1.964   2.270  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.935  -3.434   3.927  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.772  -1.190   3.761  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.560  -0.796   2.064  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.021   0.217   4.475  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.396   3.348   3.120  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.921   2.463   2.892  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.992   2.271   4.376  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.814   0.318   0.755  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.096   2.817   0.731  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    3    1    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6   28    7    5   32                                             
CONECT    7    8    6    2   33                                             
CONECT    8    7    9   34   35                                             
CONECT    9   11   10   36    8                                             
CONECT   10    9   11                                                       
CONECT   11    9   10   17   12                                             
CONECT   12   11   13   37   38                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   39   40   41                                             
CONECT   16   14                                                            
CONECT   17   11   18   42   43                                             
CONECT   18   17   19   44   45                                             
CONECT   19   18   20   46                                                  
CONECT   20   21   19   22                                                  
CONECT   21   20   47   48   49                                             
CONECT   22   23   20   24   50                                             
CONECT   23   22   51                                                       
CONECT   24   22   25   52   53                                             
CONECT   25   26   24   54                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   55   56   57                                             
CONECT   28   26    6   29   58                                             
CONECT   29   28   59                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

RDKit          3D

59 61  0  0  0  0  0  0  0  0999 V2000
    2.3196    3.9230   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    3.4886   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    4.3021    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    5.4755    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    3.4995    1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.1260    0.7431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5976    2.2136   -0.7688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2886    0.9846   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -0.1563   -1.6587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7711   -0.9316   -2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -1.6438   -1.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0824   -2.0879   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -1.6350    0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -1.9674    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -1.4052    2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -2.6354    0.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -2.6892   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -2.8810   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -3.6414    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -3.3713    2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -4.2214    2.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -2.2408    2.8173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3202   -2.6991    4.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.0046    2.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.2141    3.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    1.2555    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    2.3957    3.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    1.3340    1.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0610    1.8715    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    3.3448   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    4.8946   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.7106    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    2.4110   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.2658   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    0.6682   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.1271   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -3.1806   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -1.6626   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.3621    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -1.9995    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -1.4315    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -3.6435   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -2.3909   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -3.4631   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -1.9042    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -4.5027    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -4.9127    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -4.8201    3.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -3.5952    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -1.9639    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -3.4337    3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -1.1905    3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -0.7955    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    0.2169    4.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    3.3482    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    2.4626    2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    2.2712    4.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    0.3178    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    2.8173    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 25 26  2  0
  9 11  1  0
 10  9  1  0
 11 10  1  0
 11 17  1  0
 26 28  1  0
 28  6  1  0
 22 23  1  0
 17 18  1  0
 20 21  1  0
 18 19  1  0
  2  1  2  3
  7  8  1  0
  3  4  2  0
 11 12  1  1
 19 20  2  0
 12 13  1  0
 20 22  1  0
  9 36  1  6
  7  6  1  0
 26 27  1  0
  6  5  1  0
 28 29  1  0
 22 24  1  0
 13 14  1  0
 24 25  1  0
 14 15  1  0
  5  3  1  0
 14 16  2  0
  7  2  1  0
  9  8  1  0
 28 58  1  6
  8 34  1  0
  8 35  1  0
  7 33  1  6
  6 32  1  1
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 22 50  1  6
 24 52  1  0
 24 53  1  0
 25 54  1  0
 23 51  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
  1 30  1  0
  1 31  1  0
 12 37  1  0
 12 38  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 29 59  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₇

Average Mass

406.4750 Da

Monoisotopic Mass

406.19915 Da

IUPAC Name

[(1R,3R,5S,8Z,10S,12Z,14R,15R)-10,14-dihydroxy-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.0^{3,5}]octadeca-8,12-dien-5-yl]methyl acetate

Traditional Name

[(1R,3R,5S,8Z,10S,12Z,14R,15R)-10,14-dihydroxy-9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.0^{3,5}]octadeca-8,12-dien-5-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])C([H])([H])[C@]2([H])C(=C([H])[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])\C(=C([H])/C1([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H30O7/c1-12-6-5-9-22(11-27-15(4)23)18(29-22)10-16-14(3)21(26)28-20(16)19(25)13(2)7-8-17(12)24/h6-7,16-20,24-25H,3,5,8-11H2,1-2,4H3/b12-6-,13-7-/t16-,17+,18-,19-,20-,22+/m1/s1

InChI Key

SBTZVNIBVMVSSU-LJNXSNHASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lobophytum durum	JEOL database	Cheng, S.-Y., et al, Tetrahedron 64, 9698 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.85	ALOGPS
logP	1.66	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.08 m³·mol⁻¹	ChemAxon
Polarizability	42.42 Å³	ChemAxon
Number of Rings	3	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

Cheng, S.-Y., et al. (2008). Cheng, S.-Y., et al, Tetrahedron 64, 9698 (2008). Tetrahedron.

Showing NP-Card for durumolide A (NP0037733)

MOL for NP0037733 (durumolide A)

3D MOL for NP0037733 (durumolide A)

3D SDF for NP0037733 (durumolide A)

3D-SDF for NP0037733 (durumolide A)

PDB for NP0037733 (durumolide A)

3D PDB for NP0037733 (durumolide A)

SMILES for NP0037733 (durumolide A)

INCHI for NP0037733 (durumolide A)

Structure for NP0037733 (durumolide A)

3D Structure for NP0037733 (durumolide A)