NP-MRD: Showing NP-Card for (5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal (NP0065868)

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Record Information

Version

2.0

Created at

2022-04-28 10:03:58 UTC

Updated at

2022-04-28 10:03:58 UTC

NP-MRD ID

NP0065868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal

Description

(5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-caroten-10'-al belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal is found in Escobedia scabrofolia. Based on a literature review very few articles have been published on (5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-caroten-10'-al.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212032D          

 30 30  0  0  1  0            999 V2000
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    5.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    6.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084    7.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    8.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    8.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    9.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   10.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   11.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   11.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   12.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    9.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8245    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  0  0  0  0
  3 19  1  0  0  0  0
 20  1  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  1  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 20 30  1  6  0  0  0
M  END

     RDKit          3D

 68 68  0  0  0  0  0  0  0  0999 V2000
    8.7121   -1.1413    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859   -0.3692    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4738   -0.1069    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5150   -0.5218    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8857   -0.1973    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8678   -0.6070    1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    0.1041    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290   -0.1773    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3793    0.0200    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    0.4345   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.2351   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    0.0967   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    0.4329   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    0.0225   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    0.3358   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    1.1410   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -0.1067   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.1706   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.3094    0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9269   -0.9757    1.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0768    0.8986    0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2615    1.7269    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4613    1.7553   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2802    0.3759    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1036   -0.5617    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4857   -1.0030   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -1.2576   -0.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7318   -2.7103   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145   -1.1070   -2.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5305   -1.6060    2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642   -2.0082    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472   -0.5291    2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820    0.4787   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3626   -1.1044    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833    0.3869   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3080    0.6733   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964   -0.7588    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    0.8704   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -0.5753    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6387    1.9808   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    1.8048   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.5040    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    1.0110   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -0.5723    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    1.8469   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7505   -0.6912    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    0.7463   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -0.3355    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1830    1.5830    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    2.8202    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0426    2.7952   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8608    1.2010    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  6
 28 20  1  0
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  1 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
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 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
M  END


  Mrv1652304282212032D          

 30 30  0  0  1  0            999 V2000
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4372    1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 20  1  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0065868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O3/c1-22(12-7-8-13-23(2)16-10-21-28)14-9-15-24(3)17-20-27(30)25(4,5)18-11-19-26(27,6)29/h7-10,12-17,20-21,29-30H,11,18-19H2,1-6H3/b8-7+,14-9+,16-10+,20-17+,22-12+,23-13+,24-15+/t26-,27-/m1/s1

> <INCHI_KEY>
IZEAIVHGGJUWLL-XFHDJSLISA-N

> <FORMULA>
C27H38O3

> <MOLECULAR_WEIGHT>
410.598

> <EXACT_MASS>
410.282095084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.196132246980994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E)-15-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.0452587163333344

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.627128861974462

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.928734534867296

> <JCHEM_PKA_STRONGEST_BASIC>
-3.322440457479063

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
134.34500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E)-15-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.870   4.937   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.407   7.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.583   8.743   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.056  10.191   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.046  11.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.519  12.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.509  13.997   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.982  15.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.972  16.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.445  18.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.435  19.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.909  20.698   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.898  21.878   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.372  23.325   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.071  18.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.562  11.103   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.636   5.849   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.539   1.594   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.816   2.846   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.483   2.846   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.206   1.594   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
CONECT    1    2   20                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18    7                                                            
CONECT   19    3                                                            
CONECT   20    1   21   25   30                                             
CONECT   21   20   22   28   29                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21                                                            
CONECT   29   21                                                            
CONECT   30   20                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Value	Source
(5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-b,psi-caroten-10'-al	Generator
(5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-β,psi-caroten-10'-al	Generator

Chemical Formula

C₂₇H₃₈O₃

Average Mass

410.5980 Da

Monoisotopic Mass

410.28210 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E)-15-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E)-15-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O

InChI Identifier

InChI=1S/C27H38O3/c1-22(12-7-8-13-23(2)16-10-21-28)14-9-15-24(3)17-20-27(30)25(4,5)18-11-19-26(27,6)29/h7-10,12-17,20-21,29-30H,11,18-19H2,1-6H3/b8-7+,14-9+,16-10+,20-17+,22-12+,23-13+,24-15+/t26-,27-/m1/s1

InChI Key

IZEAIVHGGJUWLL-XFHDJSLISA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Escobedia scabrofolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Cyclohexanol
Tertiary alcohol
Enal
Cyclic alcohol
Alpha,beta-unsaturated aldehyde
1,2-diol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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
logP	5.87	ALOGPS
logP	5.05	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.93	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.34 m³·mol⁻¹	ChemAxon
Polarizability	50.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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

59700276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101288361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal (NP0065868)

MOL for NP0065868 ((5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal)

3D MOL for NP0065868 ((5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal)

3D SDF for NP0065868 ((5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal)

3D-SDF for NP0065868 ((5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal)

PDB for NP0065868 ((5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal)

3D PDB for NP0065868 ((5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal)

SMILES for NP0065868 ((5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal)

INCHI for NP0065868 ((5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal)

Structure for NP0065868 ((5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal)

3D Structure for NP0065868 ((5R,6R)-5,6-Dihydro-5,6-dihydroxy-10'-apo-beta,psi-carotenal)