NP-MRD: Showing NP-Card for 3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde (NP0271204)

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Record Information

Version

2.0

Created at

2022-09-08 17:25:12 UTC

Updated at

2022-09-08 17:25:12 UTC

NP-MRD ID

NP0271204

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde

Description

Panicein C belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde is found in Halichondria panicea, Haliclona fulva and Haliclona mucosa. Based on a literature review very few articles have been published on Panicein C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219252D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -0.0041    0.1013   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    0.2087    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -0.3672    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.1158   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848   -1.6004    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -1.2993    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   -2.1959    1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076   -0.1135    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966    0.7410   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    0.4237   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    1.3895   -1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    0.9576    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    0.4433    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.3833    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    1.5808    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    2.9047    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504    1.5212   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676    2.6800   -1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    0.3378   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    0.3637   -2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.8301   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -2.0870   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704   -3.1827   -1.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -0.7958    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139   -2.1119    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -0.9684   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    0.3882   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983    0.7150   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -0.2718    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -0.8775   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -2.2205   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -2.5357    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048   -1.9648    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702    0.0933    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201    1.6763   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    1.2901   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    0.9026    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    2.0194    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    1.0952    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -0.5255    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    3.4274    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118    2.8894    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    3.5705    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    3.5967   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088   -0.4107   -2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -2.0944   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -2.0320    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -2.8201    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -2.5417   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  2  0
 25 26  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 25 15  1  0
 11  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
M  END


  Mrv1652309082219252D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271204

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC1=C(C)C(O)=C(O)C(C=O)=C1C)=C/CC1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O5/c1-12(4-6-15-10-16(23)7-9-19(15)24)5-8-17-13(2)18(11-22)21(26)20(25)14(17)3/h4,7,9-11,23-26H,5-6,8H2,1-3H3/b12-4+

> <INCHI_KEY>
KTKUNEUPWDRROX-UUILKARUSA-N

> <FORMULA>
C21H24O5

> <MOLECULAR_WEIGHT>
356.418

> <EXACT_MASS>
356.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92495331626678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde

> <JCHEM_LOGP>
5.899837954666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.659292363096055

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.940656157669379

> <JCHEM_PKA_STRONGEST_BASIC>
-5.894832039130901

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
104.18779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   15   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₅

Average Mass

356.4180 Da

Monoisotopic Mass

356.16237 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(CCC1=C(C)C(O)=C(O)C(C=O)=C1C)=C/CC1=CC(O)=CC=C1O

InChI Identifier

InChI=1S/C21H24O5/c1-12(4-6-15-10-16(23)7-9-19(15)24)5-8-17-13(2)18(11-22)21(26)20(25)14(17)3/h4,7,9-11,23-26H,5-6,8H2,1-3H3/b12-4+

InChI Key

KTKUNEUPWDRROX-UUILKARUSA-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
Halichondria panicea	LOTUS Database	35616633
Haliclona fulva	LOTUS Database	35616633
Haliclona mucosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Prenylbenzoquinol
Xylenol
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
Catechol
Hydroquinone
M-cresol
O-cresol
P-cresol
M-xylene
Xylene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

4578359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5467408

PDB ID

Not Available

ChEBI ID

183069

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde (NP0271204)

MOL for NP0271204 (3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde)

3D MOL for NP0271204 (3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde)

3D SDF for NP0271204 (3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde)

3D-SDF for NP0271204 (3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde)

PDB for NP0271204 (3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde)

3D PDB for NP0271204 (3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde)

SMILES for NP0271204 (3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde)

INCHI for NP0271204 (3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde)

Structure for NP0271204 (3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde)

3D Structure for NP0271204 (3-[(3e)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-en-1-yl]-5,6-dihydroxy-2,4-dimethylbenzaldehyde)