NP-MRD: Showing NP-Card for methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate (NP0178744)

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Record Information

Version

2.0

Created at

2022-09-03 16:47:41 UTC

Updated at

2022-09-03 16:47:41 UTC

NP-MRD ID

NP0178744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate

Description

Sancti B belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate is found in Parmotrema sancti-angelii. Based on a literature review a small amount of articles have been published on Sancti B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218472D          

 26 29  0  0  1  0            999 V2000
    8.1911    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889    1.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552    2.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6844    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    1.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    0.8359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5558   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.3199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2863   -2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    1.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 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
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.8052    2.7405    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    1.9562    1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    0.5717    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606   -0.0128    1.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -0.1476    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -1.5164    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -2.2841    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -2.1823    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -1.4897   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -0.0921   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.5301    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    1.9110   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.5572   -1.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9221   -0.2072   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -1.5914   -2.0835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3910   -2.5158   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -1.4499   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.5287   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050   -0.6267    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.2253    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    0.1330    1.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    1.1683    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.2657    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    2.3137    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    0.4045   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -2.1323   -0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    3.3591    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935    2.1579    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986    3.4574    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -2.1637    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -2.0119    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -3.3627    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -3.2741    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    2.4950   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    1.6066   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.3351   -2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -0.3001   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -2.9683   -3.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -2.0028   -4.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -3.3461   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -1.3903   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    0.6709    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    1.8516    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.9844    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.9216    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    2.9797    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 26  1  0
 26 15  1  0
 15 16  1  6
 15 14  1  0
 14 13  1  0
 13 25  1  0
 25 23  2  0
 23 24  1  0
 23 22  1  0
 22 20  2  0
 20 21  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 13 10  1  0
 10 11  2  0
 11 12  1  0
 11  5  1  0
 10  9  1  0
 17 15  1  0
 18 25  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 14 36  1  0
 14 37  1  0
 13 35  1  6
 24 44  1  0
 24 45  1  0
 24 46  1  0
 22 43  1  0
 21 42  1  0
 19 41  1  0
 12 34  1  0
M  END


  Mrv1652309032218472D          

 26 29  0  0  1  0            999 V2000
    8.1911    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889    1.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552    2.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6844    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    1.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    0.8359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5558   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.3199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2863   -2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    1.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 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
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C)C=C2O[C@@]3(C)C[C@H](C4=C(C)C=C(O)C=C4O3)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-9-5-11(21)7-14-15(9)12-8-20(3,26-14)25-13-6-10(2)16(19(23)24-4)18(22)17(12)13/h5-7,12,21-22H,8H2,1-4H3/t12-,20-/m1/s1

> <INCHI_KEY>
SNCNVODHPSVHRO-MPBGBICISA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.81864873125847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,9S)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-4-carboxylate

> <JCHEM_LOGP>
4.810087011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.213621849007945

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.483788875887646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8293455680580104

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
95.5089

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,9S)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      15.290   4.234   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.353   3.013   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.826   3.214   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.236   4.636   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.888   1.992   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.478   0.569   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.004   0.368   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.540  -0.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.013  -0.452   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.424   0.971   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.361   2.193   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.772   3.616   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.001   1.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.504  -0.452   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.001  -2.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.001  -4.004   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.578  -1.875   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.989  -0.452   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.462  -0.653   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.525   0.569   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.998   0.368   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.114   1.992   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.641   2.193   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.230   3.616   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.578   0.971   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.424  -1.875   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   26                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   13                                                  
CONECT   26   15    9                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C=C2O[C@@]3(C)C[C@H](C4=C(C)C=C(O)C=C4O3)C2=C1O

InChI Identifier

InChI=1S/C20H20O6/c1-9-5-11(21)7-14-15(9)12-8-20(3,26-14)25-13-6-10(2)16(19(23)24-4)18(22)17(12)13/h5-7,12,21-22H,8H2,1-4H3/t12-,20-/m1/s1

InChI Key

SNCNVODHPSVHRO-MPBGBICISA-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
Parmotrema sancti-angelii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acid and derivatives

Alternative Parents

Substituents

1-benzopyran
Salicylic acid or derivatives
Benzopyran
Chromane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Vinylogous acid
Methyl ester
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

146684250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate (NP0178744)

MOL for NP0178744 (methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate)

3D MOL for NP0178744 (methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate)

3D SDF for NP0178744 (methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate)

3D-SDF for NP0178744 (methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate)

PDB for NP0178744 (methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate)

3D PDB for NP0178744 (methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate)

SMILES for NP0178744 (methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate)

INCHI for NP0178744 (methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate)

Structure for NP0178744 (methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate)

3D Structure for NP0178744 (methyl (1r,9s)-3,13-dihydroxy-5,9,15-trimethyl-8,10-dioxatetracyclo[7.7.1.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-4-carboxylate)