NP-MRD: Showing NP-Card for (2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid (NP0232512)

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Record Information

Version

2.0

Created at

2022-09-06 13:46:38 UTC

Updated at

2022-09-06 13:46:38 UTC

NP-MRD ID

NP0232512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid

Description

Mucorinic acid A, also known as mucorinate a, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Mucorinic acid A.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
   -2.1611   -0.6491   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0460   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176   -0.6968    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    0.0877    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055   -0.6609    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467    0.2266    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5294    0.6342   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2201    0.6701    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3422    1.5333    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1236    1.9075    1.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5906    1.9599   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -1.8310    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -1.0806   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -0.7463    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -0.0136    0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3043    1.4122   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.6773   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -0.5052   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7902    0.5325    0.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0877    0.6567    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271   -0.6438    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960    1.2749   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087    1.5425    1.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.0582    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -0.9777   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    0.4642   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -1.0456   -2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.9917    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    1.0226    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.3991   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859   -1.6166    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198   -0.7462    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.1674   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4205    1.7314   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4749    0.2320   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0575    0.3546    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9257    2.8695   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -2.7707   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -2.0716    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -0.8200   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.0227    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    2.1415    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    1.7044   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    1.5310   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -1.7290   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -0.0727   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -0.1948   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -1.4756   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    1.5121   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448   -1.1856    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5407   -0.4182    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874   -1.2799    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    2.0909   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9416    1.7421    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.5343   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232    2.2898    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 15 14  1  1
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 24  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  6  8  2  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
 24 15  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  6
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
  8 36  1  0
 11 37  1  0
M  END


  Mrv1652309062215462D          

 24 24  0  0  1  0            999 V2000
    0.3550    4.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    4.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    5.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    5.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    6.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    7.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    8.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    8.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    8.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)C\C=C\[C@]1(C)CC[C@@H](O1)C(C)(C)O)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-15(8-6-9-16(2)14-18(21)22)10-7-12-20(5)13-11-17(24-20)19(3,4)23/h7-8,12,14,17,23H,6,9-11,13H2,1-5H3,(H,21,22)/b12-7+,15-8+,16-14+/t17-,20-/m1/s1

> <INCHI_KEY>
GNUKGZCDYOYXSD-LWVCXRAESA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65300109585711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid

> <JCHEM_LOGP>
3.969755475333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.324533998560408

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0940458276169185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.094248829141409

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
99.3639

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.663   7.618   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.169   7.298   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.199   8.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.724   9.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.754  11.052   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.278  12.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.772  12.836   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.309  13.661   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.833  15.125   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.863  16.270   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.326  15.446   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.645   5.834   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.614   4.689   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.521  -2.782   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.861  -0.631   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.631  -2.441   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
Mucorinate a	Generator

Chemical Formula

C₂₀H₃₂O₄

Average Mass

336.4720 Da

Monoisotopic Mass

336.23006 Da

IUPAC Name

(2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid

Traditional Name

(2E,6E,9E)-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)C\C=C\[C@]1(C)CC[C@@H](O1)C(C)(C)O)=C/C(O)=O

InChI Identifier

InChI=1S/C20H32O4/c1-15(8-6-9-16(2)14-18(21)22)10-7-12-20(5)13-11-17(24-20)19(3,4)23/h7-8,12,14,17,23H,6,9-11,13H2,1-5H3,(H,21,22)/b12-7+,15-8+,16-14+/t17-,20-/m1/s1

InChI Key

GNUKGZCDYOYXSD-LWVCXRAESA-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 diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Medium-chain hydroxy acid
Medium-chain fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Tetrahydrofuran
Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.97	ChemAxon
pKa (Strongest Acidic)	5.09	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	99.36 m³·mol⁻¹	ChemAxon
Polarizability	38.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

78443344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid (NP0232512)

MOL for NP0232512 ((2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid)

3D MOL for NP0232512 ((2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid)

3D SDF for NP0232512 ((2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid)

3D-SDF for NP0232512 ((2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid)

PDB for NP0232512 ((2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid)

3D PDB for NP0232512 ((2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid)

SMILES for NP0232512 ((2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid)

INCHI for NP0232512 ((2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid)

Structure for NP0232512 ((2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid)

3D Structure for NP0232512 ((2e,6e,9e)-10-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6,9-trienoic acid)