NP-MRD: Showing NP-Card for Castacrenin H (NP0333062)

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Record Information

Version

2.0

Created at

2024-05-04 05:18:58 UTC

Updated at

2025-02-11 15:44:42 UTC

NP-MRD ID

NP0333062

Natural Product DOI

https://doi.org/10.57994/2361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Castacrenin H

Description

Castacrenin H belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Castacrenin H was first documented in 2024 (PMID: 38359463). Based on a literature review very few articles have been published on Castacrenin H.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01162307552D          

 37 41  0  0  1  0            999 V2000
    4.0283   -4.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -3.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -3.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -4.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   -2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -1.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -1.2214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5751   -0.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -3.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -3.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -0.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -2.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -2.9285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7257   -3.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -3.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -3.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -2.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727   -1.2630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7309   -0.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   -4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715   -4.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -4.1675    0.0000 O   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
  3  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
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 13 23  2  0  0  0  0
 10 24  2  0  0  0  0
  2 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 15  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 33 31  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  6  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 37  2  0  0  0  0
M  END


  Mrv2104 01162307552D          

 37 41  0  0  1  0            999 V2000
    4.0283   -4.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -3.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -3.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -4.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   -2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -1.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -1.2214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5751   -0.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -3.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -3.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -0.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -2.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -2.9285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7257   -3.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -3.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -3.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -2.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727   -1.2630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7309   -0.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   -4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715   -4.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -4.1675    0.0000 O   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
  3  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
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 13 23  2  0  0  0  0
 10 24  2  0  0  0  0
  2 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 15  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 33 31  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  6  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]([C@H](O)C3OC3C(CO)OC1=O)C1=C2C(O)=C(O)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O14/c23-3-8-17-19(35-17)16(29)18-10-4(20(30)31)1-6(24)13(26)11(10)12(22(33)34-8)9-5(21(32)36-18)2-7(25)14(27)15(9)28/h1-2,8,12,16-19,23-29H,3H2,(H,30,31)/t8?,12-,16+,17?,18-,19?/m1/s1

> <INCHI_KEY>
POBHZERFKUREGI-BKAYNJQKSA-N

> <FORMULA>
C22H18O14

> <MOLECULAR_WEIGHT>
506.372

> <EXACT_MASS>
506.06965526

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.72055504778854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,10R,11S)-3,4,5,11,19,20-hexahydroxy-15-(hydroxymethyl)-8,17-dioxo-9,13,16-trioxapentacyclo[8.7.6.0^{2,7}.0^{12,14}.0^{18,23}]tricosa-2(7),3,5,18(23),19,21-hexaene-22-carboxylic acid

> <JCHEM_LOGP>
-0.34325509166666646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.855395748241387

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7152984516501304

> <JCHEM_PKA_STRONGEST_BASIC>
-2.989271283073238

> <JCHEM_POLAR_SURFACE_AREA>
244.03999999999996

> <JCHEM_REFRACTIVITY>
112.58589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S)-3,4,5,11,19,20-hexahydroxy-15-(hydroxymethyl)-8,17-dioxo-9,13,16-trioxapentacyclo[8.7.6.0^{2,7}.0^{12,14}.0^{18,23}]tricosa-2(7),3,5,18(23),19,21-hexaene-22-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JAN-23         0                                  
HETATM    1  O   UNK     0       7.520  -8.068   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.319  -6.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.489  -6.699   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.285  -8.236   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.283  -5.379   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.906  -3.801   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.839  -2.172   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.576  -0.854   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      12.493  -1.876   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.366  -3.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.994  -2.280   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.674  -1.487   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.179  -1.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.386  -3.179   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.758  -4.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.650  -5.743   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.593  -7.343   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.170  -5.318   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.998  -6.420   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.798  -3.824   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.259  -3.364   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.906  -2.754   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.409  -0.427   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.572  -5.094   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.078  -5.466   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       5.088  -6.646   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       7.088  -6.629   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.589  -6.976   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.006  -6.374   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.800  -5.054   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.666  -3.520   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.061  -4.171   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.656  -2.358   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.698  -0.860   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.317  -7.699   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.014  -7.659   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.925  -7.779   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   24                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   22                                                  
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   14                                                       
CONECT   23   13                                                            
CONECT   24   10    2   25                                                  
CONECT   25   24   15   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   30                                                       
CONECT   33   31   11   34                                                  
CONECT   34   33                                                            
CONECT   35   29   36                                                       
CONECT   36   35                                                            
CONECT   37   27                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈O₁₄

Average Mass

506.3720 Da

Monoisotopic Mass

506.06966 Da

IUPAC Name

(1S,10R,11S)-3,4,5,11,19,20-hexahydroxy-15-(hydroxymethyl)-8,17-dioxo-9,13,16-trioxapentacyclo[8.7.6.0^{2,7}.0^{12,14}.0^{18,23}]tricosa-2(7),3,5,18(23),19,21-hexaene-22-carboxylic acid

Traditional Name

(1S,10R,11S)-3,4,5,11,19,20-hexahydroxy-15-(hydroxymethyl)-8,17-dioxo-9,13,16-trioxapentacyclo[8.7.6.0^{2,7}.0^{12,14}.0^{18,23}]tricosa-2(7),3,5,18(23),19,21-hexaene-22-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]12C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]([C@H](O)C3OC3C(CO)OC1=O)C1=C2C(O)=C(O)C=C1C(O)=O

InChI Identifier

InChI=1S/C22H18O14/c23-3-8-17-19(35-17)16(29)18-10-4(20(30)31)1-6(24)13(26)11(10)12(22(33)34-8)9-5(21(32)36-18)2-7(25)14(27)15(9)28/h1-2,8,12,16-19,23-29H,3H2,(H,30,31)/t8?,12-,16+,17?,18-,19?/m1/s1

InChI Key

POBHZERFKUREGI-BKAYNJQKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.27, CD₃OD, simulated)	benjamin.metoyer@gmail.com	Institut des sciences de la vigne et du vin	Métoyer	2024-05-04	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Castanea sativa		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Hydroxybenzoic acid
Tricarboxylic acid or derivatives
1-carboxy-2-haloaromatic compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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
logP	-0.34	ChemAxon
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	244.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	112.59 m³·mol⁻¹	ChemAxon
Polarizability	44.72 Å³	ChemAxon
Number of Rings	5	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

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

Metoyer B, Renouf E, Jourdes M, Merillon JM, Teguo PW: Isolation of Hydrolyzable Tannins from Castanea sativa Using Centrifugal Partition Chromatography. J Nat Prod. 2024 Apr 26;87(4):652-663. doi: 10.1021/acs.jnatprod.3c00524. Epub 2024 Feb 15. [PubMed:38359463 ]
DOI: 10.1021/acs.jnatprod.3c00524
PMID: 38359463

Showing NP-Card for Castacrenin H (NP0333062)

MOL for NP0333062 (Castacrenin H)

3D MOL for NP0333062 (Castacrenin H)

3D SDF for NP0333062 (Castacrenin H)

3D-SDF for NP0333062 (Castacrenin H)

PDB for NP0333062 (Castacrenin H)

3D PDB for NP0333062 (Castacrenin H)

SMILES for NP0333062 (Castacrenin H)

INCHI for NP0333062 (Castacrenin H)

Structure for NP0333062 (Castacrenin H)

3D Structure for NP0333062 (Castacrenin H)