NP-MRD: Showing NP-Card for (1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol (NP0219898)

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Record Information

Version

1.0

Created at

2022-09-05 21:02:31 UTC

Updated at

2022-09-05 21:02:31 UTC

NP-MRD ID

NP0219898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol

Description

4-O-Methylsartol A belongs to the class of organic compounds known as cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions. It was first documented in 2022 (PMID: 36051722). Based on a literature review a significant number of articles have been published on 4-O-Methylsartol A (PMID: 36050584) (PMID: 36044365) (PMID: 36043368) (PMID: 36038174).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 59 59  0  0  0  0  0  0  0  0999 V2000
    0.4039    1.3004    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    0.8689    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    1.8408   -0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7095    1.5506   -1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    2.1239    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    1.0956    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -0.2402    0.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8572   -0.7028    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.9775   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405    0.3812   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -1.3018    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -2.0620   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -2.5758    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -3.7176    1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -2.2395    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -1.1730   -0.4893 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4299   -1.8900   -1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.2683    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    1.0752    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    1.4688    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    2.0673   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    2.2459   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    2.9226   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    1.5566    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    2.0405    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    0.4074    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    2.3320   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.7726   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    0.6143   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    3.0900    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    1.3940    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.3223   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936   -0.7659    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -2.1338   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   -2.8205    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774   -2.0378   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049    0.1418   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087    0.3905   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549    1.3764   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.0462    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -2.1238    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -2.9560   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -1.3693   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -4.6100    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -3.8928    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -3.5631    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -2.7733    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.7664   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -2.6481   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -0.8688    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313   -0.3098    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    1.2462   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    2.5266    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    0.8844    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    3.0461   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.3703   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    3.0058   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    3.8018   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    3.2182    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  2  0
 19 20  1  0
 19 18  1  0
 18 16  1  0
 16 17  1  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 11  1  0
 11  7  1  0
  7  6  1  0
  6  5  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  5  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
 23 58  1  0
 23 59  1  0
 22 56  1  0
 22 57  1  0
 21 55  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 18 50  1  0
 18 51  1  0
 16 48  1  6
 17 49  1  0
 15 47  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 12 42  1  0
 12 43  1  0
 11 40  1  0
 11 41  1  0
  7 32  1  6
  6 31  1  0
  5 30  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
M  END


  Mrv1652309052223022D          

 23 23  0  0  1  0            999 V2000
    1.0911    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2658    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.5733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2166    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.9213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5161   -2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 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
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]1(C)CC\C=C(C)\C[C@@H](O)\C=C(C)\CC[C@H](\C=C/1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O2/c1-16(2)19-10-9-18(4)15-20(22)14-17(3)8-7-12-21(5,23-6)13-11-19/h8,11,13,15-16,19-20,22H,7,9-10,12,14H2,1-6H3/b13-11-,17-8+,18-15+/t19-,20-,21-/m1/s1

> <INCHI_KEY>
CEJQKDHTBVMMFK-MQQSASHUSA-N

> <FORMULA>
C21H36O2

> <MOLECULAR_WEIGHT>
320.517

> <EXACT_MASS>
320.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
38.95209396215833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2E,6S,7Z,9R,12E)-9-methoxy-3,9,13-trimethyl-6-(propan-2-yl)cyclotetradeca-2,7,12-trien-1-ol

> <JCHEM_LOGP>
5.1056067789999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.227824493021867

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3862344227217784

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
102.44639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2E,6S,7Z,9R,12E)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.037   3.983   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.358   3.192   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.334   1.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.363   2.847   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.342   2.816   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.855   2.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.359   1.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.871   0.779   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.879   1.943   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.375  -0.676   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.351  -0.094   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.855  -1.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.846  -2.713   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.351  -4.168   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334  -2.422   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.326  -3.586   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.830  -5.042   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.814  -3.295   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.310  -1.840   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.203  -1.549   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.318  -0.676   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.814   0.779   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.822   1.943   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   23                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    3                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₂

Average Mass

320.5170 Da

Monoisotopic Mass

320.27153 Da

IUPAC Name

(1R,2E,6S,7Z,9R,12E)-9-methoxy-3,9,13-trimethyl-6-(propan-2-yl)cyclotetradeca-2,7,12-trien-1-ol

Traditional Name

(1R,2E,6S,7Z,9R,12E)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol

CAS Registry Number

Not Available

SMILES

CO[C@]1(C)CC\C=C(C)\C[C@@H](O)\C=C(C)\CC[C@H](\C=C/1)C(C)C

InChI Identifier

InChI=1S/C21H36O2/c1-16(2)19-10-9-18(4)15-20(22)14-17(3)8-7-12-21(5,23-6)13-11-19/h8,11,13,15-16,19-20,22H,7,9-10,12,14H2,1-6H3/b13-11-,17-8+,18-15+/t19-,20-,21-/m1/s1

InChI Key

CEJQKDHTBVMMFK-MQQSASHUSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Cembrane diterpenoids

Alternative Parents

Substituents

Cembrane diterpenoid
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	5.11	ChemAxon
pKa (Strongest Acidic)	18.23	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.45 m³·mol⁻¹	ChemAxon
Polarizability	38.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

102068276

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wako M, Kono H, Koyama K, Fujimaki T, Furuya N, Haro H: The Anatomical Position of Graf's Standard Plane and Its Relationship With Pelvic Morphology: A Computed Tomography-Based Study. Cureus. 2022 Jul 28;14(7):e27424. doi: 10.7759/cureus.27424. eCollection 2022 Jul. [PubMed:36051722 ]
Jayroe M, Aguilar DR, Porter A, Cima M, Chai S, Hayman K: Transmission Analysis of COVID-19 Outbreaks Associated with Places of Worship, Arkansas, May 2020-December 2020. J Relig Health. 2022 Sep 1. pii: 10.1007/s10943-022-01653-y. doi: 10.1007/s10943-022-01653-y. [PubMed:36050584 ]
Belik AA, Khalyavin DD, Matsushita Y, Yamaura K: Triple A-Site Cation Ordering in the Ferrimagnetic Y2CuGaMn4O12 Perovskite. Inorg Chem. 2022 Sep 12;61(36):14428-14435. doi: 10.1021/acs.inorgchem.2c02343. Epub 2022 Aug 31. [PubMed:36044365 ]
Siwach P, Sikarwar P, Rajput SA, Antharjanam S, Chandiran AK: The effect of halogenated spacer cations on structural symmetry-breaking in 2D halide double perovskites. Chem Commun (Camb). 2022 Aug 31. doi: 10.1039/d2cc02747j. [PubMed:36043368 ]
Abukhadijah HJ, Turk-Adawi KI, Dewart N, Grace SL: Qualitative study measuring the usability of the International Cardiac Rehabilitation Registry. BMJ Open. 2022 Aug 29;12(8):e064255. doi: 10.1136/bmjopen-2022-064255. [PubMed:36038174 ]
LOTUS database [Link]

Showing NP-Card for (1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol (NP0219898)

MOL for NP0219898 ((1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol)

3D MOL for NP0219898 ((1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol)

3D SDF for NP0219898 ((1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol)

3D-SDF for NP0219898 ((1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol)

PDB for NP0219898 ((1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol)

3D PDB for NP0219898 ((1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol)

SMILES for NP0219898 ((1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol)

INCHI for NP0219898 ((1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol)

Structure for NP0219898 ((1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol)

3D Structure for NP0219898 ((1r,2e,6s,7z,9r,12e)-6-isopropyl-9-methoxy-3,9,13-trimethylcyclotetradeca-2,7,12-trien-1-ol)