NP-MRD: Showing NP-Card for (S)-MTPA ester of sinulariolone B (NP0351014)

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Record Information

Version

2.0

Created at

2025-05-12 21:05:20 UTC

Updated at

2025-08-27 03:38:12 UTC

NP-MRD ID

NP0351014

Natural Product DOI

https://doi.org/10.57994/4001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-MTPA ester of sinulariolone B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02222323312D          

 43 46  0  0  1  0            999 V2000
    4.2334    1.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    0.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.0542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0385   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -0.3522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0289   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -2.1775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6577   -1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   -2.7578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1048   -3.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207   -2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3502   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.7315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1365    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -2.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313   -3.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    0.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093    2.1260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8749    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    3.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.5112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511    1.0530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    2.5842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    2.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    3.0082    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  1  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  1  0  0  0
 14 27  2  0  0  0  0
  8 28  2  0  0  0  0
  7 29  2  0  0  0  0
  6 30  1  6  0  0  0
 31  2  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 31 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  END


  Mrv2104 02222323312D          

 43 46  0  0  1  0            999 V2000
    4.2334    1.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    0.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.0542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0385   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -0.3522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0289   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -2.1775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6577   -1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   -2.7578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1048   -3.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207   -2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3502   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.7315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1365    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -2.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313   -3.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    0.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093    2.1260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8749    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    3.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.5112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511    1.0530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    2.5842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    2.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    3.0082    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  1  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  1  0  0  0
 14 27  2  0  0  0  0
  8 28  2  0  0  0  0
  7 29  2  0  0  0  0
  6 30  1  6  0  0  0
 31  2  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 31 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@](C)(O1)[C@H](C[C@@]1([H])CC[C@@](C)(OC(=O)C1=C)C(=O)\C=C/[C@@]2(C)O)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C30H35F3O8/c1-18-19-11-15-27(3,41-24(18)35)21(34)12-14-26(2,37)22-13-16-28(4,40-22)23(17-19)39-25(36)29(38-5,30(31,32)33)20-9-7-6-8-10-20/h6-10,12,14,19,22-23,37H,1,11,13,15-17H2,2-5H3/b14-12-/t19-,22+,23+,26-,27-,28-,29+/m1/s1

> <INCHI_KEY>
LZPCFKBYEASPPS-HOOMNMQZSA-N

> <FORMULA>
C30H35F3O8

> <MOLECULAR_WEIGHT>
580.597

> <EXACT_MASS>
580.228402576

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.84808864417497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,7S,8R,9Z,12R)-8-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.1^{4,7}]octadec-9-en-3-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

> <JCHEM_LOGP>
5.554732685666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631498260693652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3973826607725965

> <JCHEM_POLAR_SURFACE_AREA>
108.36

> <JCHEM_REFRACTIVITY>
141.10679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,7S,8R,9Z,12R)-8-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.1^{4,7}]octadec-9-en-3-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-FEB-23         0                                  
HETATM    1  O   UNK     0       7.902   2.322   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.378   2.539   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.427   1.328   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.001  -0.101   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.539  -0.017   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.939  -0.657   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.521  -1.257   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.105  -2.740   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.005  -3.989   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.543  -4.065   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.561  -2.909   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.292  -1.393   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.049  -3.741   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.588  -5.942   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.116  -6.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.602  -6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.396  -5.148   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.929  -6.616   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.858  -5.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.772  -3.740   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.520  -2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.987  -1.375   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.527  -1.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.988   0.077   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.012  -2.827   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       5.260  -4.135   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0       9.579  -7.121   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.588  -3.008   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.107  -0.646   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       9.627   0.720   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       5.804   3.969   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.233   4.542   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.451   6.067   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.880   6.641   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.091   5.690   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.874   4.165   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.445   3.592   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.375   3.395   0.000  0.00  0.00           C+0
HETATM   39  F   UNK     0       2.946   2.821   0.000  0.00  0.00           F+0
HETATM   40  F   UNK     0       4.949   1.966   0.000  0.00  0.00           F+0
HETATM   41  F   UNK     0       3.801   4.824   0.000  0.00  0.00           F+0
HETATM   42  O   UNK     0       5.230   5.398   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.706   5.615   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12   30                                             
CONECT    7    6    8   29                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13   14                                             
CONECT   11   10   12                                                       
CONECT   12   11    6                                                       
CONECT   13   10                                                            
CONECT   14   10   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   25   26                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    4   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   20                                                       
CONECT   26   20                                                            
CONECT   27   14                                                            
CONECT   28    8                                                            
CONECT   29    7                                                            
CONECT   30    6                                                            
CONECT   31    2   32   38   42                                             
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   31   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   31   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₅F₃O₈

Average Mass

580.5970 Da

Monoisotopic Mass

580.22840 Da

IUPAC Name

(1R,3S,4R,7S,8R,9Z,12R)-8-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.1^{4,7}]octadec-9-en-3-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

Traditional Name

(1R,3S,4R,7S,8R,9Z,12R)-8-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.1^{4,7}]octadec-9-en-3-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@](C)(O1)[C@H](C[C@@]1([H])CC[C@@](C)(OC(=O)C1=C)C(=O)\C=C/[C@@]2(C)O)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C30H35F3O8/c1-18-19-11-15-27(3,41-24(18)35)21(34)12-14-26(2,37)22-13-16-28(4,40-22)23(17-19)39-25(36)29(38-5,30(31,32)33)20-9-7-6-8-10-20/h6-10,12,14,19,22-23,37H,1,11,13,15-17H2,2-5H3/b14-12-/t19-,22+,23+,26-,27-,28-,29+/m1/s1

InChI Key

LZPCFKBYEASPPS-HOOMNMQZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	orfmaria@gmail.com	National Cancer Institute, Frederick, USA	Maria Orfanoudaki	2025-05-12	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinularia sp.		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.55	ChemAxon
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.11 m³·mol⁻¹	ChemAxon
Polarizability	54.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (S)-MTPA ester of sinulariolone B (NP0351014)

MOL for NP0351014 ((S)-MTPA ester of sinulariolone B)

3D MOL for NP0351014 ((S)-MTPA ester of sinulariolone B)

3D SDF for NP0351014 ((S)-MTPA ester of sinulariolone B)

3D-SDF for NP0351014 ((S)-MTPA ester of sinulariolone B)

PDB for NP0351014 ((S)-MTPA ester of sinulariolone B)

3D PDB for NP0351014 ((S)-MTPA ester of sinulariolone B)

SMILES for NP0351014 ((S)-MTPA ester of sinulariolone B)

INCHI for NP0351014 ((S)-MTPA ester of sinulariolone B)

Structure for NP0351014 ((S)-MTPA ester of sinulariolone B)

3D Structure for NP0351014 ((S)-MTPA ester of sinulariolone B)