NP-MRD: Showing NP-Card for 4,4'-Diapocaroten-4-al (NP0065880)

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Record Information

Version

2.0

Created at

2022-04-28 10:04:29 UTC

Updated at

2022-04-28 10:04:29 UTC

NP-MRD ID

NP0065880

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4'-Diapocaroten-4-al

Description

4,4'-Diapolycopen-4-al belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 4,4'-diapolycopen-4-al is considered to be an isoprenoid. 4,4'-Diapocaroten-4-al is found in Methylobacterium rhodinum and Streptococcus faecium UNH 564P. Based on a literature review very few articles have been published on 4,4'-diapolycopen-4-al.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212042D          

 31 30  0  0  0  0            999 V2000
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 16 28  1  0  0  0  0
 11 29  1  0  0  0  0
  7 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

     RDKit          3D

 69 68  0  0  0  0  0  0  0  0999 V2000
  -12.6081   -0.2002   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3307    1.2487   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4617    2.1879   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1066    1.6938   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9367    0.8203   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3163   -0.0334    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    0.6242    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -0.1390    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.5339    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    2.0040    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -0.2576    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    0.2384    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597   -0.7008    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0343   -0.3621    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149    1.0426    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0547   -1.3774    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3523   -1.1947    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2940   -2.3097    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -2.1274    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1080   -0.7779    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5342   -3.2476    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0494   -4.3755    1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6468   -0.3455   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9164   -0.7327   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8842    2.0838   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2735    1.8398   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1692    3.2333   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9470    2.7753   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0260   -0.2549   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5696    2.4167   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8984   -1.6439   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3478   -1.2789    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4670   -1.3670   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617    2.0394   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818   -0.8781   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698    1.8677   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.9573    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594   -1.6707    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -1.9240   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    1.7497   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535   -1.0958    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    1.6986   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -1.2042    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    2.2397   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    2.3990    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    2.4897    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -1.3632    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    1.2905    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5456   -1.7767    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630    1.5520   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046    1.5307    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4063    1.1617   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503   -2.4248    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -0.2177    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5874   -3.1079    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
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 28 30  1  0
 30 31  2  0
  1 32  1  0
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  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
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  6 40  1  0
  8 41  1  0
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 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
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 20 57  1  0
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 25 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
M  END


  Mrv1652304282212042D          

 31 30  0  0  0  0            999 V2000
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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
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  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
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 16 28  1  0  0  0  0
 11 29  1  0  0  0  0
  7 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-24H,1-7H3/b9-8+,17-10+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+

> <INCHI_KEY>
WJIRXBXHLMIPEE-FXMPDBABSA-N

> <FORMULA>
C30H38O

> <MOLECULAR_WEIGHT>
414.633

> <EXACT_MASS>
414.292265844

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.01086076830565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal

> <ALOGPS_LOGP>
7.60

> <JCHEM_LOGP>
7.645479616000001

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168848289874962

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
150.99260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal

> <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      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      26.950  14.670   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.540   0.000   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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20                                                            
CONECT   28   16                                                            
CONECT   29   11                                                            
CONECT   30    7                                                            
CONECT   31    3                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Value	Source
all-trans-4,4'-Diapolycopen-4-al	ChEBI

Chemical Formula

C₃₀H₃₈O

Average Mass

414.6330 Da

Monoisotopic Mass

414.29227 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal

CAS Registry Number

Not Available

SMILES

CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O

InChI Identifier

InChI=1S/C30H38O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-24H,1-7H3/b9-8+,17-10+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+

InChI Key

WJIRXBXHLMIPEE-FXMPDBABSA-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
Methylobacterium rhodinum	Bacteria	KNApSAcK
Streptococcus faecium UNH 564P	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty aldehyde
Fatty acyl
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	7.6	ALOGPS
logP	7.65	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	150.99 m³·mol⁻¹	ChemAxon
Polarizability	54.01 Å³	ChemAxon
Number of Rings	0	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

C00023140

Chemspider ID

5005885

KEGG Compound ID

Not Available

BioCyc ID

CPD-20451

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6506864

PDB ID

Not Available

ChEBI ID

138599

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4,4'-Diapocaroten-4-al (NP0065880)

MOL for NP0065880 (4,4'-Diapocaroten-4-al)

3D MOL for NP0065880 (4,4'-Diapocaroten-4-al)

3D SDF for NP0065880 (4,4'-Diapocaroten-4-al)

3D-SDF for NP0065880 (4,4'-Diapocaroten-4-al)

PDB for NP0065880 (4,4'-Diapocaroten-4-al)

3D PDB for NP0065880 (4,4'-Diapocaroten-4-al)

SMILES for NP0065880 (4,4'-Diapocaroten-4-al)

INCHI for NP0065880 (4,4'-Diapocaroten-4-al)

Structure for NP0065880 (4,4'-Diapocaroten-4-al)

3D Structure for NP0065880 (4,4'-Diapocaroten-4-al)