NP-MRD: Showing NP-Card for 11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate (NP0232432)

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Record Information

Version

1.0

Created at

2022-09-06 13:40:18 UTC

Updated at

2022-09-06 13:40:18 UTC

NP-MRD ID

NP0232432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

Description

2-Hexenyl butanoate, also known as (e)-2-hexenyl butyrate or fema 3926, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Hexenyl butanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Hexenyl butanoate is an apple, banana, and fruity tasting compound. Outside of the human body, 2-Hexenyl butanoate has been detected, but not quantified in, highbush blueberries. 11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate is found in Cordyceps tenuipes. It was first documented in 2000 (PMID: 11413487). This could make 2-hexenyl butanoate a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.8158    2.7499    2.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    1.8104    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    1.5290    0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    1.2306    0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    0.3607   -0.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0619    0.8614   -1.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0215    1.4019   -0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    0.6484    0.5403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8305    1.3626    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    1.2728    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1360    1.9263    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    0.5032   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -0.8502   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -0.7714    0.1173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1943   -1.5986    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -1.1238    1.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.2903   -0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2429   -2.7545   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -0.9974    0.3259 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5288   -1.9915   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -0.4579   -1.7639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4170   -0.8809   -2.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.5337   -2.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    3.1381    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403    2.2875    3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    3.6185    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329    0.1980   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    1.5960   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    0.5730    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    1.9109    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    1.3185   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532    1.9802    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    2.9128   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    1.0608   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    0.4166   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -1.4511   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -1.3463   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -2.6763    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -1.5641    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -1.6236    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -3.0656   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -3.3195    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -3.0092   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -1.0070    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -2.2952    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -1.9154   -3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -0.1451   -3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5 19  1  0
 19 20  1  0
 19 17  1  0
 17 18  1  6
 17 21  1  0
 21 22  1  0
 22 23  1  0
 21  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
  6  5  1  0
 14  8  1  0
 14 17  1  0
 21 23  1  6
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  6
 19 44  1  1
 20 45  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 22 46  1  0
 22 47  1  0
  6 28  1  6
  8 29  1  1
  9 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
M  END


  Mrv0541 09061400472D          

 23 26  0  0  0  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
NFFRTZSZVQIMDJ-UHFFFAOYSA-N

> <FORMULA>
C17H24O6

> <MOLECULAR_WEIGHT>
324.3689

> <EXACT_MASS>
324.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.437210329115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-0.06412580500000041

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.014172798213298

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.513600004851

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8016340820030052

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
79.9482

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       8.235   2.824   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.960   3.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.947  -1.472   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.691   0.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.291   0.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.579   3.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.006  -0.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.534   3.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.835   2.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.426   3.525   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.179   2.432   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.749   1.981   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.284   0.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.544   3.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.747   0.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.035   0.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.551   1.828   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.325  -1.436   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.535   4.781   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.215  -0.572   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.069   1.570   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.785   2.125   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.071   3.500   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   15                                                            
CONECT    4    5    9                                                       
CONECT    5    4   16                                                       
CONECT    6    9   11                                                       
CONECT    7   16   18                                                       
CONECT    8   17   21                                                       
CONECT    9    1    4    6                                                  
CONECT   10    2   19   22                                                  
CONECT   11    6   16   23                                                  
CONECT   12   13   14   22                                                  
CONECT   13   12   15   20                                                  
CONECT   14   12   17   23                                                  
CONECT   15    3   13   16   17                                             
CONECT   16    5    7   11   15                                             
CONECT   17    8   14   15   21                                             
CONECT   18    7                                                            
CONECT   19   10                                                            
CONECT   20   13                                                            
CONECT   21    8   17                                                       
CONECT   22   10   12                                                       
CONECT   23   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Value	Source
2-Hexenyl butanoic acid	Generator
(2E)-2-Hexenyl butyrate	HMDB
(e)-2-Hexen-1-ol, butanoate	HMDB
(e)-2-Hexenyl butanoate	HMDB
(e)-2-Hexenyl butyrate	HMDB
2-Hexenyl ester(Z)-butanoic acid	HMDB
FEMA 3926	HMDB
trans-2-Hexenyl butanoate	HMDB
trans-2-Hexenyl butyrate	HMDB
trans-2-Hexenyl N-butyrate	HMDB
trans-2-HEXENYLBUTYRATE	HMDB
(3-alpha,4-beta-)-3-Acetoxyscirpene-4,15-diol	HMDB
11'-Hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₄O₆

Average Mass

324.3689 Da

Monoisotopic Mass

324.15729 Da

IUPAC Name

11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

Traditional Name

11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO

InChI Identifier

InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3

InChI Key

NFFRTZSZVQIMDJ-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
Cordyceps tenuipes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010585 )

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	0.53	ALOGPS
logP	-0.064	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.95 m³·mol⁻¹	ChemAxon
Polarizability	33.44 Å³	ChemAxon
Number of Rings	4	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

HMDB0034581

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013094

KNApSAcK ID

C00035767

Chemspider ID

4509341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352461

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
LOTUS database [Link]

Showing NP-Card for 11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate (NP0232432)

MOL for NP0232432 (11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate)

3D MOL for NP0232432 (11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate)

3D SDF for NP0232432 (11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate)

3D-SDF for NP0232432 (11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate)

PDB for NP0232432 (11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate)

3D PDB for NP0232432 (11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate)

SMILES for NP0232432 (11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate)

INCHI for NP0232432 (11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate)

Structure for NP0232432 (11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate)

3D Structure for NP0232432 (11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate)