NP-MRD: Showing NP-Card for 3-Methoxy-beta,khi-carotene (NP0065672)

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Record Information

Version

2.0

Created at

2022-04-28 09:52:29 UTC

Updated at

2022-04-28 09:52:29 UTC

NP-MRD ID

NP0065672

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Methoxy-beta,khi-carotene

Description

1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,4-trimethylbenzene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-Methoxy-beta,khi-carotene is found in Aaptos aaptos. Based on a literature review very few articles have been published on 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,4-trimethylbenzene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211522D          

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M  END

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M  END


  Mrv1652304282211522D          

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    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 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
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 24 36  1  0  0  0  0
 20 37  1  0  0  0  0
 15 38  1  0  0  0  0
 11 39  1  0  0  0  0
  4 40  1  0  0  0  0
  2 41  1  1  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C(C)=C(C)C=C2)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H54O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-27,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,30-16+,31-17+,32-20+,33-21+/t39-/m0/s1

> <INCHI_KEY>
RHCKURBVJKJSII-WAYYBDEPSA-N

> <FORMULA>
C41H54O

> <MOLECULAR_WEIGHT>
562.882

> <EXACT_MASS>
562.417466359

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.64368840053248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,4-trimethylbenzene

> <ALOGPS_LOGP>
9.36

> <JCHEM_LOGP>
11.110841357

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.125055610499654

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
197.9450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,4-trimethylbenzene

> <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      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.614 -21.740   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.060 -21.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.004 -26.180   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30                                                            
CONECT   34   29                                                            
CONECT   35   28                                                            
CONECT   36   24                                                            
CONECT   37   20                                                            
CONECT   38   15                                                            
CONECT   39   11                                                            
CONECT   40    4                                                            
CONECT   41    2   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₄O

Average Mass

562.8820 Da

Monoisotopic Mass

562.41747 Da

IUPAC Name

1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,4-trimethylbenzene

Traditional Name

1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,4-trimethylbenzene

CAS Registry Number

Not Available

SMILES

CO[C@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C(C)=C(C)C=C2)C(C)(C)C1

InChI Identifier

InChI=1S/C41H54O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-27,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,30-16+,31-17+,32-20+,33-21+/t39-/m0/s1

InChI Key

RHCKURBVJKJSII-WAYYBDEPSA-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
Aaptos aaptos	Animalia	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
Styrene
Benzenoid
Monocyclic benzene moiety
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	9.36	ALOGPS
logP	11.11	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	197.94 m³·mol⁻¹	ChemAxon
Polarizability	74.64 Å³	ChemAxon
Number of Rings	2	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

163010555

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-Methoxy-beta,khi-carotene (NP0065672)

MOL for NP0065672 (3-Methoxy-beta,khi-carotene)

3D MOL for NP0065672 (3-Methoxy-beta,khi-carotene)

3D SDF for NP0065672 (3-Methoxy-beta,khi-carotene)

3D-SDF for NP0065672 (3-Methoxy-beta,khi-carotene)

PDB for NP0065672 (3-Methoxy-beta,khi-carotene)

3D PDB for NP0065672 (3-Methoxy-beta,khi-carotene)

SMILES for NP0065672 (3-Methoxy-beta,khi-carotene)

INCHI for NP0065672 (3-Methoxy-beta,khi-carotene)

Structure for NP0065672 (3-Methoxy-beta,khi-carotene)

3D Structure for NP0065672 (3-Methoxy-beta,khi-carotene)