NP-MRD: Showing NP-Card for caldensinic acid (NP0038371)

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Record Information

Version

2.0

Created at

2021-06-20 21:04:47 UTC

Updated at

2021-06-30 00:11:07 UTC

NP-MRD ID

NP0038371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caldensinic acid

Provided By

JEOL Database JEOL Logo

Description

caldensinic acid is found in Piper caldense. caldensinic acid was first documented in 2009 (Freitas, G. C., et al.). 3-[(2E,6E,10E)-11-Carboxy-3,7,15-trimethyl-2,6,10,14-hexadecatetraenyl]-4,5-dihydroxybenzoic acid is a moderately acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123043D          

 69 69  0  0  0  0            999 V2000
   -0.5850    0.4049   -3.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    1.0458   -2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    0.0680   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    2.3868   -2.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    3.1965   -1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1981    4.0755   -0.8183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6286    3.3192    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    3.2256    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    3.7702   -0.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2805    3.0559   -0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2502    1.6086   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555    1.4229   -2.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    0.5964   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160   -0.8770   -0.7408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0448   -1.5554   -0.8378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4383   -1.9951    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -3.2993    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -1.2692    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -1.6146    2.2487 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4972   -2.3198    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6220   -2.8797   -0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   -4.0586   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236   -0.9818    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -0.1137    1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    1.0581    2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -0.3681    2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.4726    3.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    2.6927    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    2.7244    1.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515    2.0449    2.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3629   -0.2410   -3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -0.7234   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7584   -0.3977   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4364    4.7232   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    2.6986    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9679    3.6119   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0545    1.8159   -3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3823    0.8330    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521   -1.0249   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -1.3604    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -0.9039   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -2.4482   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -3.5273    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -4.1228    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -3.2769    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -0.3245    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -0.9709    3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -2.6448    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -3.1651    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961   -4.5634   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.7717    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    1.7698    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.8785    3.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.5405    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
  8  7  2  0  0  0  0
 16 17  1  0  0  0  0
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  5  4  1  0  0  0  0
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  4  2  2  3  0  0  0
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 10  9  1  0  0  0  0
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 22 21  1  0  0  0  0
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 18 61  1  0  0  0  0
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  9 46  1  0  0  0  0
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 17 58  1  0  0  0  0
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 12 50  1  0  0  0  0
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  6 43  1  0  0  0  0
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  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 33 69  1  0  0  0  0
 25 65  1  0  0  0  0
 30 68  1  0  0  0  0
 28 67  1  0  0  0  0
M  END

     RDKit          3D

 69 69  0  0  0  0  0  0  0  0999 V2000
   -0.5850    0.4049   -3.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    1.0458   -2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    0.0680   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6286    3.3192    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 69  1  0
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M  END


  Mrv1652306202123043D          

 69 69  0  0  0  0            999 V2000
   -0.5850    0.4049   -3.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    1.0458   -2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0648    3.1965   -1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038371

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)O[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O6/c1-18(2)8-5-12-21(26(30)31)13-7-11-19(3)9-6-10-20(4)14-15-22-16-23(27(32)33)17-24(28)25(22)29/h8-9,13-14,16-17,28-29H,5-7,10-12,15H2,1-4H3,(H,30,31)(H,32,33)/b19-9+,20-14+,21-13+

> <INCHI_KEY>
IGCAVCQVYYCKOV-HBZGUYFNSA-N

> <FORMULA>
C27H36O6

> <MOLECULAR_WEIGHT>
456.579

> <EXACT_MASS>
456.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.368670145765634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,6E,10E)-11-carboxy-3,7-dimethyl-11-(4-methylpent-3-en-1-yl)undeca-2,6,10-trien-1-yl]-4,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
6.923100503999999

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.215822304551059

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.091144144592213

> <JCHEM_PKA_STRONGEST_BASIC>
-6.349574389344849

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
134.6438

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,6E,10E)-11-carboxy-3,7-dimethyl-11-(4-methylpent-3-en-1-yl)undeca-2,6,10-trien-1-yl]-4,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 69  0  0  0  0  0  0  0  0999 V2000
   -0.5850    0.4049   -3.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    1.0458   -2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    0.0680   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    2.3868   -2.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    3.1965   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    4.0755   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    3.3192    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    3.2256    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    3.7702   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    3.0559   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    1.6086   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8220   -2.1059    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -3.0156   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1853   -0.3245    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -0.9709    3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2961   -4.5634   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.7717    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9042    0.8785    3.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.5405    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  2  0
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 18 16  2  0
 11 12  1  0
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  7  6  1  0
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 28 67  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      -0.585   0.405  -3.943  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.217   1.046  -2.840  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.925   0.068  -1.944  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.267   2.387  -2.719  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.065   3.196  -1.732  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.198   4.075  -0.818  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.629   3.319   0.194  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.975   3.226   0.180  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.916   3.770  -0.861  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.281   3.056  -0.860  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.250   1.609  -1.323  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.155   1.423  -2.814  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.338   0.596  -0.434  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.416  -0.877  -0.741  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.045  -1.555  -0.838  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.438  -1.995   0.485  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.959  -3.299   1.024  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.453  -1.269   1.051  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.599  -1.615   2.249  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.869  -1.436   1.922  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.497  -2.320   1.022  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.822  -2.106   0.600  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.497  -3.016  -0.357  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.622  -2.880  -0.800  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.728  -4.059  -0.717  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.524  -0.982   1.046  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.900  -0.114   1.927  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.513   1.058   2.275  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.617  -0.368   2.411  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.110   0.473   3.368  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.141   2.693   1.307  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.355   2.724   1.442  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.652   2.045   2.179  0.00  0.00           O+0
HETATM   34  H   UNK     0       0.067  -0.204  -4.578  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.077   1.144  -4.584  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.363  -0.241  -3.525  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.236  -0.723  -1.631  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.315   0.523  -1.032  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.758  -0.398  -2.479  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.295   2.989  -3.433  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.743   2.576  -1.140  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.717   3.860  -2.316  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.858   4.765  -0.275  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.436   4.723  -1.436  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.474   2.699   0.993  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.470   3.717  -1.859  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.092   4.829  -0.635  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.968   3.612  -1.511  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.721   3.121   0.145  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.288   1.958  -3.212  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.054   1.816  -3.299  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.044   0.378  -3.112  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.382   0.833   0.629  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.952  -1.025  -1.686  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.041  -1.360   0.019  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.346  -0.904  -1.377  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.143  -2.448  -1.470  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.594  -3.527   2.028  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.669  -4.123   0.363  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.052  -3.277   1.086  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.185  -0.325   0.574  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.894  -0.971   3.085  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.746  -2.645   2.587  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.933  -3.165   0.630  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.296  -4.563  -1.337  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.529  -0.772   0.692  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.906   1.770   1.958  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.904   0.879   3.780  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.054   1.541   2.778  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40                                                  
CONECT    5    6    4   41   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    8    6   31                                                  
CONECT    8    7    9   45                                                  
CONECT    9   10    8   46   47                                             
CONECT   10   11    9   48   49                                             
CONECT   11   12   13   10                                                  
CONECT   12   11   50   51   52                                             
CONECT   13   14   11   53                                                  
CONECT   14   15   13   54   55                                             
CONECT   15   16   14   56   57                                             
CONECT   16   17   18   15                                                  
CONECT   17   16   58   59   60                                             
CONECT   18   19   16   61                                                  
CONECT   19   18   20   62   63                                             
CONECT   20   21   29   19                                                  
CONECT   21   20   22   64                                                  
CONECT   22   26   23   21                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   65                                                       
CONECT   26   22   27   66                                                  
CONECT   27   29   26   28                                                  
CONECT   28   27   67                                                       
CONECT   29   20   27   30                                                  
CONECT   30   29   68                                                       
CONECT   31    7   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   69                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   33                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  138    0
END

RDKit          3D

69 69  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
3-[(2E,6E,10E)-11-Carboxy-3,7,15-trimethyl-2,6,10,14-hexadecatetraenyl]-4,5-dihydroxybenzoate	Generator

Chemical Formula

C₂₇H₃₆O₆

Average Mass

456.5790 Da

Monoisotopic Mass

456.25119 Da

IUPAC Name

3-[(2E,6E,10E)-11-carboxy-3,7-dimethyl-11-(4-methylpent-3-en-1-yl)undeca-2,6,10-trien-1-yl]-4,5-dihydroxybenzoic acid

Traditional Name

3-[(2E,6E,10E)-11-carboxy-3,7-dimethyl-11-(4-methylpent-3-en-1-yl)undeca-2,6,10-trien-1-yl]-4,5-dihydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)O[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H36O6/c1-18(2)8-5-12-21(26(30)31)13-7-11-19(3)9-6-10-20(4)14-15-22-16-23(27(32)33)17-24(28)25(22)29/h8-9,13-14,16-17,28-29H,5-7,10-12,15H2,1-4H3,(H,30,31)(H,32,33)/b19-9+,20-14+,21-13+

InChI Key

IGCAVCQVYYCKOV-HBZGUYFNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Piper caldense	JEOL database	Freitas, G. C., et al, Phytochem. Lett. 2, 119 (2009)

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	5.02	ALOGPS
logP	6.92	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	134.64 m³·mol⁻¹	ChemAxon
Polarizability	49.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

28286304

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42646680

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Freitas, G. C., et al. (2009). Freitas, G. C., et al, Phytochem. Lett. 2, 119 (2009). Phytochem..

Showing NP-Card for caldensinic acid (NP0038371)

MOL for NP0038371 (caldensinic acid)

3D MOL for NP0038371 (caldensinic acid)

3D SDF for NP0038371 (caldensinic acid)

3D-SDF for NP0038371 (caldensinic acid)

PDB for NP0038371 (caldensinic acid)

3D PDB for NP0038371 (caldensinic acid)

SMILES for NP0038371 (caldensinic acid)

INCHI for NP0038371 (caldensinic acid)

Structure for NP0038371 (caldensinic acid)

3D Structure for NP0038371 (caldensinic acid)