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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:01:31 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038690

Secondary Accession Numbers

HMDB38690

Metabolite Identification

Common Name

Isoachifolidiene

Description

Isoachifolidiene belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Isoachifolidiene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038690
     RDKit          3D
Isoachifolidiene
 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.2101    3.2074   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    2.2410   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    2.1555   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    2.9081   -2.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    1.0649   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.1503   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    1.0574   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.4164   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -0.1947    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.4289   -0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    0.2111    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    1.0457    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -0.0517    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -1.0378   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    0.5516    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081    0.2813    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -1.4219    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -2.4425   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.9983    1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.9737    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -0.6834    2.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.2820    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -0.3290    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.0070    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.7686    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    3.2012   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    4.0221   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -0.3834   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    1.3708    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.2325   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -0.2874   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    0.5651    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.9702   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -0.5587   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -1.3324   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    1.2773    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.1027    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020    0.2959   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -0.6730    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -3.4491    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688   -2.3589   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -2.5401   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -1.8589    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.7502    3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    0.0002    3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378    1.0902    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208   -0.5391    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -0.3773    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -1.7646    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  7  2  1  0
 25 20  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END

  Mrv0541 05061310352D          

 25 27  0  0  0  0            999 V2000
    2.2871    4.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    1.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -1.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    0.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    1.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 15  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038690

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)C(=O)OC1CC2C(OC(=O)C2=C)C2C(C)=CC=C2C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-6-10(2)18(21)24-15-9-13-12(4)19(22)25-17(13)16-11(3)7-8-14(16)20(15,5)23/h6-8,13,15-17,23H,4,9H2,1-3,5H3/b10-6+

> <INCHI_KEY>
ITEVGBFEXWVGSM-UXBLZVDNSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.4016

> <EXACT_MASS>
344.162373878

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09329907183744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,9aH,9bH-azuleno[4,5-b]furan-5-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.860168009333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.767658497249954

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.380405960931327

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4848499412079237

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
94.91279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-5-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038690
     RDKit          3D
Isoachifolidiene
 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.2101    3.2074   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    2.2410   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    2.1555   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    2.9081   -2.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    1.0649   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.1503   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    1.0574   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.4164   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -0.1947    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.4289   -0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    0.2111    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    1.0457    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -0.0517    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -1.0378   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    0.5516    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081    0.2813    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -1.4219    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -2.4425   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.9983    1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.9737    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -0.6834    2.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.2820    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -0.3290    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.0070    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.7686    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    3.2012   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    4.0221   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -0.3834   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    1.3708    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.2325   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -0.2874   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    0.5651    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.9702   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -0.5587   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -1.3324   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    1.2773    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.1027    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020    0.2959   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -0.6730    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -3.4491    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688   -2.3589   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -2.5401   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -1.8589    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.7502    3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    0.0002    3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378    1.0902    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208   -0.5391    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -0.3773    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -1.7646    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  7  2  1  0
 25 20  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.269   7.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.602   6.230   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.347  -4.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.188  -0.252   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.999   2.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.269   6.230   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.372  -2.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.441  -1.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.882   0.942   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.936   5.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.888  -3.048   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.097  -1.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.539  -0.559   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.999  -0.559   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.269   1.610   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.039  -1.763   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.499  -1.763   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.936   3.920   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.166  -2.639   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.657   0.942   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.602   3.150   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.038  -3.599   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.197   0.942   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.269   3.150   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.651  -3.048   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   20                                                            
CONECT    6    1   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   14                                                       
CONECT    9   13   15                                                       
CONECT   10    2    6   18                                                  
CONECT   11    3    7   16                                                  
CONECT   12    4   13   19                                                  
CONECT   13    9   12   17                                                  
CONECT   14    8   16   20                                                  
CONECT   15    9   20   24                                                  
CONECT   16   11   14   17                                                  
CONECT   17   13   16   25                                                  
CONECT   18   10   21   24                                                  
CONECT   19   12   22   25                                                  
CONECT   20    5   14   15   23                                             
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   15   18                                                       
CONECT   25   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0038690
HETATM    1  C1  UNL     1      -1.210   3.207  -1.832  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.996   2.241  -1.358  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.446   2.155  -1.478  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.189   2.908  -2.163  1.00  0.00           O  
HETATM    5  O2  UNL     1      -3.836   1.065  -0.676  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.741   0.150  -0.621  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.560   1.057  -0.613  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.306   0.416  -1.149  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.433  -0.195   0.024  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.787  -0.429  -0.259  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.814   0.211   0.399  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.465   1.046   1.297  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.203  -0.052   0.085  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.519  -1.038  -0.974  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.198   0.552   0.704  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.608   0.281   0.382  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.265  -1.422   0.564  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.577  -2.442  -0.471  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.599  -1.998   1.499  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.518  -0.974   1.215  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.674  -0.683   2.490  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.063  -0.282   2.727  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.747  -0.329   1.599  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.181   0.007   1.447  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.831  -0.769   0.553  1.00  0.00           C  
HETATM   26  H1  UNL     1      -0.145   3.201  -1.703  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.684   4.022  -2.364  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.754  -0.383  -1.605  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.365   1.371   0.432  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.339   1.232  -1.533  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.482  -0.287  -1.964  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.397   0.565   0.835  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.935  -1.970  -0.882  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.249  -0.559  -1.955  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.587  -1.332  -0.958  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.935   1.277   1.484  1.00  0.00           H  
HETATM   37  H12 UNL     1       7.237   1.103   0.793  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.802   0.296  -0.727  1.00  0.00           H  
HETATM   39  H14 UNL     1       6.984  -0.673   0.759  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.570  -3.449   0.044  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.569  -2.359  -0.934  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.243  -2.540  -1.241  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.514  -1.859   1.173  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.862  -0.750   3.203  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.409   0.000   3.713  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.338   1.090   1.547  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.821  -0.539   2.197  1.00  0.00           H  
HETATM   48  H23 UNL     1      -5.546  -0.377   0.453  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.164  -1.765   0.191  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3    7
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   25   28
CONECT    7    8   29
CONECT    8    9   30   31
CONECT    9   10   17   32
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   15   15
CONECT   14   33   34   35
CONECT   15   16   36
CONECT   16   37   38   39
CONECT   17   18   19   20
CONECT   18   40   41   42
CONECT   19   43
CONECT   20   21   21   25
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   24   25
CONECT   24   46   47   48
CONECT   25   49
END

HMDB0038690
     RDKit          3D
Isoachifolidiene
 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.2101    3.2074   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    2.2410   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    2.1555   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    2.9081   -2.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    1.0649   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.1503   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    1.0574   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.4164   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -0.1947    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.4289   -0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    0.2111    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    1.0457    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -0.0517    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -1.0378   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    0.5516    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081    0.2813    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -1.4219    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -2.4425   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.9983    1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.9737    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -0.6834    2.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.2820    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -0.3290    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.0070    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.7686    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    3.2012   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    4.0221   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -0.3834   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    1.3708    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.2325   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -0.2874   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    0.5651    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.9702   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -0.5587   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -1.3324   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    1.2773    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.1027    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020    0.2959   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -0.6730    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -3.4491    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688   -2.3589   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -2.5401   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -1.8589    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.7502    3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088    0.0002    3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378    1.0902    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208   -0.5391    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -0.3773    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -1.7646    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
  7  2  1  0
 25 20  1  0
 25  6  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,6H,9ah,9BH-azuleno[4,5-b]furan-5-yl (2E)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₂₀H₂₄O₅

Average Molecular Weight

344.4016

Monoisotopic Molecular Weight

344.162373878

IUPAC Name

6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,9aH,9bH-azuleno[4,5-b]furan-5-yl (2E)-2-methylbut-2-enoate

Traditional Name

6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-5-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)OC1CC2C(OC(=O)C2=C)C2C(C)=CC=C2C1(C)O

InChI Identifier

InChI=1S/C20H24O5/c1-6-10(2)18(21)24-15-9-13-12(4)19(22)25-17(13)16-11(3)7-8-14(16)20(15,5)23/h6-8,13,15-17,23H,4,9H2,1-3,5H3/b10-6+

InChI Key

ITEVGBFEXWVGSM-UXBLZVDNSA-N

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
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038690)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038690)

Source

Endogenous

Endogenous (HMDB: HMDB0038690)

Plant

Plant (HMDB: HMDB0038690)

Animal

Animal (HMDB: HMDB0038690)

Exogenous

Food

Food (HMDB: HMDB0038690)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0038690)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038690)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038690)

Lipid metabolism pathway (HMDB: HMDB0038690)

Cellular process

Cell signaling (HMDB: HMDB0038690)

Biochemical process

Lipid transport (HMDB: HMDB0038690)

Role

Biological role

Energy source (HMDB: HMDB0038690)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038690)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	153 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	2.88	ALOGPS
logP	2.86	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.91 m³·mol⁻¹	ChemAxon
Polarizability	37.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.603	31661259
DarkChem	[M-H]-	176.831	31661259
DeepCCS	[M+H]+	179.634	30932474
DeepCCS	[M-H]-	177.226	30932474
DeepCCS	[M-2H]-	211.658	30932474
DeepCCS	[M+Na]+	186.795	30932474
AllCCS	[M+H]+	182.7	32859911
AllCCS	[M+H-H2O]+	179.8	32859911
AllCCS	[M+NH4]+	185.3	32859911
AllCCS	[M+Na]+	186.1	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoachifolidiene	C\C=C(/C)C(=O)OC1CC2C(OC(=O)C2=C)C2C(C)=CC=C2C1(C)O	4024.2	Standard polar	33892256
Isoachifolidiene	C\C=C(/C)C(=O)OC1CC2C(OC(=O)C2=C)C2C(C)=CC=C2C1(C)O	2558.8	Standard non polar	33892256
Isoachifolidiene	C\C=C(/C)C(=O)OC1CC2C(OC(=O)C2=C)C2C(C)=CC=C2C1(C)O	2647.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoachifolidiene,1TMS,isomer #1	C=C1C(=O)OC2C1CC(OC(=O)/C(C)=C/C)C(C)(O[Si](C)(C)C)C1=CC=C(C)C12	2717.6	Semi standard non polar	33892256
Isoachifolidiene,1TBDMS,isomer #1	C=C1C(=O)OC2C1CC(OC(=O)/C(C)=C/C)C(C)(O[Si](C)(C)C(C)(C)C)C1=CC=C(C)C12	2931.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoachifolidiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-3930000000-c5c24206a821c750a278	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoachifolidiene GC-MS (1 TMS) - 70eV, Positive	splash10-056u-9613100000-99eda76ec3f85715f4ea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoachifolidiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoachifolidiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 10V, Positive-QTOF	splash10-0002-3069000000-919f9a2dd01ecb48d1af	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 20V, Positive-QTOF	splash10-003s-9143000000-cf333791df96ef990478	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 40V, Positive-QTOF	splash10-0ugi-9110000000-2c13f60c0b0dc4e267e9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 10V, Negative-QTOF	splash10-0007-3049000000-40b0f9870585c640bb63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 20V, Negative-QTOF	splash10-0005-7096000000-f5d136ae3ca443b7c16e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 40V, Negative-QTOF	splash10-00mk-9210000000-6c34002e117124583f14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 10V, Negative-QTOF	splash10-0007-4009000000-b53006995aa9f8e77012	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 20V, Negative-QTOF	splash10-0002-9020000000-afe3761304421e23d0d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 40V, Negative-QTOF	splash10-0pb9-9010000000-f3fd7a76a907f76231a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 10V, Positive-QTOF	splash10-0002-0092000000-f4e0f04ef3e39a90316f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 20V, Positive-QTOF	splash10-002b-1193000000-538e9e2df82842ac9cfe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoachifolidiene 40V, Positive-QTOF	splash10-0670-7592000000-43d65eae1c40eb386066	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018094

KNApSAcK ID

Not Available

Chemspider ID

35014638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752430

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isoachifolidiene (HMDB0038690)

MOL for HMDB0038690 (Isoachifolidiene)

3D MOL for HMDB0038690 (Isoachifolidiene)

3D SDF for HMDB0038690 (Isoachifolidiene)

3D-SDF for HMDB0038690 (Isoachifolidiene)

PDB for HMDB0038690 (Isoachifolidiene)

3D PDB for HMDB0038690 (Isoachifolidiene)

SMILES for HMDB0038690 (Isoachifolidiene)

INCHI for HMDB0038690 (Isoachifolidiene)

Structure for HMDB0038690 (Isoachifolidiene)

3D Structure for HMDB0038690 (Isoachifolidiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra