NP-MRD: Showing NP-Card for (4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one (NP0239290)

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Record Information

Version

2.0

Created at

2022-09-06 22:51:26 UTC

Updated at

2022-09-06 22:51:26 UTC

NP-MRD ID

NP0239290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one

Description

CHEMBL506497 belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one is found in Tapirira guianensis. Based on a literature review very few articles have been published on CHEMBL506497.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200512D          

 26 26  0  0  1  0            999 V2000
   -0.4386   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061   -4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5640   -4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785   -5.5435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4660   -5.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0909   -5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212   -6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391   -6.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8694   -7.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5266   -6.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2444   -7.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -6.3188    0.0000 C   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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
M  END

     RDKit          3D

 66 66  0  0  0  0  0  0  0  0999 V2000
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    9.0505   -0.4688   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236   -1.0990   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -0.0953   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -0.7607    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    0.1677    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    0.5798    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.3269    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.3804    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    0.5275    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -0.1504    2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -1.3797    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -1.0860    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -0.1298    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.2146    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0536   -0.8990   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2286    0.0130   -1.4975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9716   -0.0804   -2.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    1.4374   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7321    2.3054   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0829    1.9142   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9365    2.7965   -0.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    0.4714   -0.5483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1475    0.0360   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511   -0.3469   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    0.6473    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7367    0.8725   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0698    1.6424   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129   -0.1874   -2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8529   -1.1923   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076   -1.3950    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314   -1.9713   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5348    0.7898    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571    0.1805   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   -1.6295    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -1.1353    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -0.3612    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    1.1134    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    1.1233   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    0.7031   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -0.6858    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -1.3094    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.4373    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.8280    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -0.5100    3.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    0.5605    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -1.8562    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.1527    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -0.7372    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -2.0674    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.8063    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -0.6286    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    0.7186   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201    0.9717    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -1.6914   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -1.6335    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -0.5421   -2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912   -1.9117   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3887    0.3226   -3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593    1.8285   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239    3.3673   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0560    0.3328    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6299   -0.7977   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3408   -1.4112   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6779    0.0125    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 26  1  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  2  0
 20 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
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 15 54  1  0
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 16 57  1  0
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 17 59  1  0
 19 60  1  0
 26 65  1  0
 26 66  1  0
 24 63  1  1
 25 64  1  0
 21 62  1  0
 20 61  1  0
M  END


  Mrv1652309072200512D          

 26 26  0  0  1  0            999 V2000
   -0.4386   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061   -4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5640   -4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785   -5.5435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4660   -5.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0909   -5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212   -6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391   -6.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8694   -7.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5266   -6.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2444   -7.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -6.3188    0.0000 C   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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/CCCCCCCCC[C@@]1(O)C[C@H](O)C(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-21(24)22(25)20-23/h7-8,17,19,22,25-26H,2-6,9-16,18,20H2,1H3/b8-7-/t22-,23-/m0/s1

> <INCHI_KEY>
QGMORWLDWJPVQC-CHXUTICSSA-N

> <FORMULA>
C23H40O3

> <MOLECULAR_WEIGHT>
364.57

> <EXACT_MASS>
364.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.138765157894404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,6S)-4-[(10Z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one

> <JCHEM_LOGP>
6.421054142333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.411218153849426

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.260837327202964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1232685701922165

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
111.59859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6S)-4-[(10Z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.819 -11.118   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.515 -10.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.849 -11.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.182 -10.348   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.516 -11.118   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.850 -10.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.183 -11.118   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.517 -10.348   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.517  -8.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.851  -8.038   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.184  -8.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.518  -8.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.852  -8.808   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.185  -8.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.519  -8.808   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.853  -8.038   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.186  -8.808   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.186 -10.348   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.670 -10.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.703 -10.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.693 -11.260   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.166 -12.707   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.156 -13.887   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.650 -12.975   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.123 -14.422   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.660 -11.795   0.000  0.00  0.00           C+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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   26                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₀O₃

Average Mass

364.5700 Da

Monoisotopic Mass

364.29775 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCCCCC[C@@]1(O)C[C@H](O)C(=O)C=C1

InChI Identifier

InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-21(24)22(25)20-23/h7-8,17,19,22,25-26H,2-6,9-16,18,20H2,1H3/b8-7-/t22-,23-/m0/s1

InChI Key

QGMORWLDWJPVQC-CHXUTICSSA-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
Tapirira guianensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Tertiary alcohol
Secondary alcohol
Organic oxide
Hydrocarbon derivative
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

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

8197281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10021708

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one (NP0239290)

MOL for NP0239290 ((4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one)

3D MOL for NP0239290 ((4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one)

3D SDF for NP0239290 ((4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one)

3D-SDF for NP0239290 ((4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one)

PDB for NP0239290 ((4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one)

3D PDB for NP0239290 ((4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one)

SMILES for NP0239290 ((4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one)

INCHI for NP0239290 ((4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one)

Structure for NP0239290 ((4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one)

3D Structure for NP0239290 ((4r,6s)-4-[(10z)-heptadec-10-en-1-yl]-4,6-dihydroxycyclohex-2-en-1-one)