NP-MRD: Showing NP-Card for 5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione (NP0316631)

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Record Information

Version

2.0

Created at

2022-09-11 15:57:00 UTC

Updated at

2022-09-11 15:57:01 UTC

NP-MRD ID

NP0316631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione

Description

5,7-Dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. 5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione is found in Kalanchoe pinnata. 5,7-Dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521142D          

 28 27  0  0  0  0            999 V2000
    4.2355    3.2704    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
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
  -10.0410   -0.3306   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2535    0.1869    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5266    1.4470   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438    1.9525    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7364    0.9742    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094    0.6217    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -0.3553    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   -0.7685    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.3912   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -0.1109   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -1.0964   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -0.8302   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.7615   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -1.5311   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -2.4932    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -3.5595    1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -2.3429    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.3710    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -0.2728   -0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560   -1.4066    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134   -2.3973    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.3079    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1725    0.7515   -0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0552   -0.3065    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8571    0.8268   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3124    1.7928   -0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3149    0.8582    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8889    2.1051   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9149   -1.4439   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0809   -0.0097   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6628    0.1344   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9362    0.3695    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5160   -0.5712    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9054    1.2860   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2563    2.2446   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4730    2.1511    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2733    2.9163    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1479    1.5070    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1622    0.0827    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761    0.2259   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    1.5126    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692   -1.2849    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    0.0604    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -1.2457   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -1.4929    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    1.2019   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.8095    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -0.6543   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.7534   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -2.0056   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    0.0735   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -2.6746    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6375   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -3.1663    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    0.5938    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976    1.6272   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5669   -1.1089    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4963    0.7793    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8055   -0.0626   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6288    2.9509    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9901    2.0795   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4106    2.3330   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 24 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END


  Mrv1533004161521142D          

 28 27  0  0  0  0            999 V2000
    4.2355    3.2704    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
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC=CC=CC(=O)C=C(O)C(=O)C(O)=CC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20(25)18-22(27)23(28)21(26)17-19(24)4-2/h13-18,26-27H,3-12H2,1-2H3

> <INCHI_KEY>
VSUGZDDLYRRKMV-UHFFFAOYSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.52

> <EXACT_MASS>
390.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.943221601510984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
6.464875764

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.49724302073378

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.532212673301423

> <JCHEM_PKA_STRONGEST_BASIC>
-2.962318371768231

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
117.83409999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.244   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.578   6.105   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      27.912   5.335   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      26.578   7.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.912   8.415   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      29.245   7.645   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      27.912   9.955   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.245  10.725   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.578  10.725   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.578  12.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.244  13.035   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      23.910  12.265   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.244  14.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.578  15.345   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.244   9.955   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₅

Average Mass

390.5200 Da

Monoisotopic Mass

390.24062 Da

IUPAC Name

5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione

Traditional Name

5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC=CC=CC(=O)C=C(O)C(=O)C(O)=CC(=O)CC

InChI Identifier

InChI=1S/C23H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20(25)18-22(27)23(28)21(26)17-19(24)4-2/h13-18,26-27H,3-12H2,1-2H3

InChI Key

VSUGZDDLYRRKMV-UHFFFAOYSA-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
Kalanchoe pinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-branched alpha,beta-unsaturated ketones

Alternative Parents

Substituents

Alpha-branched alpha,beta-unsaturated-ketone
Vinylogous acid
Enone
Alpha-hydroxy ketone
Acryloyl-group
Ketone
Enol
Organic oxide
Hydrocarbon derivative
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	5.41	ALOGPS
logP	6.46	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	10.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	117.83 m³·mol⁻¹	ChemAxon
Polarizability	47.94 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

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

LOTUS database [Link]

Showing NP-Card for 5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione (NP0316631)

MOL for NP0316631 (5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione)

3D MOL for NP0316631 (5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione)

3D SDF for NP0316631 (5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione)

3D-SDF for NP0316631 (5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione)

PDB for NP0316631 (5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione)

3D PDB for NP0316631 (5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione)

SMILES for NP0316631 (5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione)

INCHI for NP0316631 (5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione)

Structure for NP0316631 (5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione)

3D Structure for NP0316631 (5,7-dihydroxytricosa-4,7,10,12-tetraene-3,6,9-trione)