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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:25:55 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038148

Secondary Accession Numbers

HMDB38148

Metabolite Identification

Common Name

Ipomeamaronol

Description

Ipomeamaronol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, ipomeamaronol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Ipomeamaronol.

Structure

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

HMDB0038148
     RDKit          3D
Ipomeamaronol
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.6189    1.3124    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.6501   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.1799   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    0.7059   -1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -0.1334    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -0.8070   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.9274   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -0.2106   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.7255   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -2.2276   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -0.4925    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -0.2049    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    0.5623    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    0.6269    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    0.8715   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463    0.8561   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    0.6149    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    0.4741    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -0.1661   -0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    2.3706    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    1.2967    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    0.7466    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    1.4412   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -0.9236   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.6590   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    1.6054   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    0.5244    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -0.9042    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    0.8882   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.4513   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -2.4760   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -2.4872   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.8063    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.4478    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -1.3320    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -1.1648    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644    0.3932    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    1.5715    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    1.0453   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    1.0066   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    0.2677    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19  9  1  0
 18 14  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
M  END


  Mrv0541 05061310152D          

 19 20  0  0  0  0            999 V2000
   -4.6310    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    3.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455    2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    2.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    2.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    2.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600    2.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    1.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038148

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)CC(=O)CC1(C)CCC(O1)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-11(9-16)7-13(17)8-15(2)5-3-14(19-15)12-4-6-18-10-12/h4,6,10-11,14,16H,3,5,7-9H2,1-2H3

> <INCHI_KEY>
LKVKWNDXOWODLO-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.952204318627995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-5-hydroxy-4-methylpentan-2-one

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.9131966366666662

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.381705128434753

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.463213023478843

> <JCHEM_PKA_STRONGEST_BASIC>
-2.595783000442263

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
71.62140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-5-hydroxy-4-methylpentan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038148
     RDKit          3D
Ipomeamaronol
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.6189    1.3124    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.6501   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.1799   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    0.7059   -1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -0.1334    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -0.8070   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.9274   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -0.2106   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.7255   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -2.2276   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -0.4925    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -0.2049    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    0.5623    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    0.6269    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    0.8715   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463    0.8561   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    0.6149    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    0.4741    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -0.1661   -0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    2.3706    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    1.2967    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    0.7466    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    1.4412   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -0.9236   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.6590   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    1.6054   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    0.5244    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -0.9042    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    0.8882   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.4513   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -2.4760   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -2.4872   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.8063    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.4478    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -1.3320    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -1.1648    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644    0.3932    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    1.5715    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    1.0453   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    1.0066   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    0.2677    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19  9  1  0
 18 14  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  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      -8.645   3.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.215   3.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.152   5.831   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.895   2.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.684   5.992   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.427   2.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.311   5.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.644   5.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.978   5.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.909   4.468   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.645   4.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.575   3.698   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.977   4.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.832   4.324   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.310   4.585   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -11.312   4.585   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.977   3.045   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.053   3.437   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.166   3.554   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   15                                                            
CONECT    3    5   14                                                       
CONECT    4    6   12                                                       
CONECT    5    3   15                                                       
CONECT    6    4   18                                                       
CONECT    7   11   13                                                       
CONECT    8   13   15                                                       
CONECT    9   11   16                                                       
CONECT   10   12   18                                                       
CONECT   11    1    7    9                                                  
CONECT   12    4   10   14                                                  
CONECT   13    7    8   17                                                  
CONECT   14    3   12   19                                                  
CONECT   15    2    5    8   19                                             
CONECT   16    9                                                            
CONECT   17   13                                                            
CONECT   18    6   10                                                       
CONECT   19   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0038148
HETATM    1  C1  UNL     1       4.619   1.312   0.683  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.683   0.650  -0.274  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.444  -0.180  -1.269  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.304   0.706  -1.954  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.622  -0.133   0.458  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.676  -0.807  -0.466  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.993  -1.927  -0.907  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.398  -0.211  -0.875  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.805  -0.726  -0.148  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.916  -2.228  -0.382  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.814  -0.492   1.322  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.303  -0.205   1.567  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.606   0.562   0.280  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.066   0.627   0.062  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.671   0.872  -1.161  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.046   0.856  -0.970  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.247   0.615   0.304  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.113   0.474   0.945  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.954  -0.166  -0.689  1.00  0.00           O  
HETATM   20  H1  UNL     1       4.765   2.371   0.431  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.176   1.297   1.721  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.591   0.747   0.800  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.148   1.441  -0.863  1.00  0.00           H  
HETATM   24  H5  UNL     1       5.112  -0.924  -0.787  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.784  -0.659  -2.022  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.318   1.605  -1.545  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.083   0.524   1.160  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.128  -0.904   1.077  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.495   0.888  -0.835  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.265  -0.451  -1.966  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.639  -2.476  -1.423  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.990  -2.487  -0.225  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.289  -2.806   0.329  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.263   0.448   1.622  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.454  -1.332   1.933  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.825  -1.165   1.531  1.00  0.00           H  
HETATM   37  H18 UNL     1      -2.464   0.393   2.463  1.00  0.00           H  
HETATM   38  H19 UNL     1      -2.138   1.571   0.367  1.00  0.00           H  
HETATM   39  H20 UNL     1      -4.192   1.045  -2.117  1.00  0.00           H  
HETATM   40  H21 UNL     1      -6.838   1.007  -1.691  1.00  0.00           H  
HETATM   41  H22 UNL     1      -4.969   0.268   2.013  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    5   23
CONECT    3    4   24   25
CONECT    4   26
CONECT    5    6   27   28
CONECT    6    7    7    8
CONECT    8    9   29   30
CONECT    9   10   11   19
CONECT   10   31   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   19   38
CONECT   14   15   18   18
CONECT   15   16   16   39
CONECT   16   17   40
CONECT   17   18
CONECT   18   41
END

HMDB0038148
     RDKit          3D
Ipomeamaronol
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.6189    1.3124    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.6501   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.1799   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    0.7059   -1.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -0.1334    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -0.8070   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.9274   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -0.2106   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.7255   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -2.2276   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -0.4925    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -0.2049    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    0.5623    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    0.6269    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    0.8715   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463    0.8561   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2465    0.6149    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    0.4741    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -0.1661   -0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    2.3706    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    1.2967    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    0.7466    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    1.4412   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -0.9236   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.6590   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    1.6054   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    0.5244    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -0.9042    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    0.8882   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.4513   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -2.4760   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -2.4872   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.8063    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.4478    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -1.3320    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -1.1648    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644    0.3932    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    1.5715    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    1.0453   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    1.0066   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    0.2677    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19  9  1  0
 18 14  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₄

Average Molecular Weight

266.3328

Monoisotopic Molecular Weight

266.151809192

IUPAC Name

1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-5-hydroxy-4-methylpentan-2-one

Traditional Name

1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-5-hydroxy-4-methylpentan-2-one

CAS Registry Number

26767-96-4

SMILES

CC(CO)CC(=O)CC1(C)CCC(O1)C1=COC=C1

InChI Identifier

InChI=1S/C15H22O4/c1-11(9-16)7-13(17)8-15(2)5-3-14(19-15)12-4-6-18-10-12/h4,6,10-11,14,16H,3,5,7-9H2,1-2H3

InChI Key

LKVKWNDXOWODLO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Ketone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038148)

Biofluid or Excreta

Urine (HMDB: HMDB0038148)

Cellular substructure

Extracellular (HMDB: HMDB0038148)
Cytoplasm (HMDB: HMDB0038148)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038148)

Source

Endogenous

Endogenous (HMDB: HMDB0038148)

Plant

Plant (HMDB: HMDB0038148)

Animal

Animal (HMDB: HMDB0038148)

Exogenous

Food

Food (HMDB: HMDB0038148)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038148)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038148)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038148)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038148)

Nutrient

Nutrient (HMDB: HMDB0038148)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038148)

Emulsifier (HMDB: HMDB0038148)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	409.02 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2282 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.176 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	1.77	ALOGPS
logP	1.91	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	15.46	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	71.62 m³·mol⁻¹	ChemAxon
Polarizability	28.95 Å³	ChemAxon
Number of Rings	2	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]+	163.603	31661259
DarkChem	[M-H]-	161.929	31661259
DeepCCS	[M+H]+	173.72	30932474
DeepCCS	[M-H]-	171.362	30932474
DeepCCS	[M-2H]-	204.248	30932474
DeepCCS	[M+Na]+	179.813	30932474
AllCCS	[M+H]+	164.7	32859911
AllCCS	[M+H-H2O]+	161.1	32859911
AllCCS	[M+NH4]+	168.0	32859911
AllCCS	[M+Na]+	169.0	32859911
AllCCS	[M-H]-	169.3	32859911
AllCCS	[M+Na-2H]-	169.7	32859911
AllCCS	[M+HCOO]-	170.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ipomeamaronol	CC(CO)CC(=O)CC1(C)CCC(O1)C1=COC=C1	2855.4	Standard polar	33892256
Ipomeamaronol	CC(CO)CC(=O)CC1(C)CCC(O1)C1=COC=C1	1893.4	Standard non polar	33892256
Ipomeamaronol	CC(CO)CC(=O)CC1(C)CCC(O1)C1=COC=C1	1953.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ipomeamaronol,1TMS,isomer #1	CC(CO[Si](C)(C)C)CC(=O)CC1(C)CCC(C2=COC=C2)O1	2134.6	Semi standard non polar	33892256
Ipomeamaronol,1TMS,isomer #2	CC(CO)CC(=CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C	2148.8	Semi standard non polar	33892256
Ipomeamaronol,1TMS,isomer #3	CC(C=C(CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C)CO	2162.2	Semi standard non polar	33892256
Ipomeamaronol,2TMS,isomer #1	CC(CO[Si](C)(C)C)CC(=CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C	2204.3	Semi standard non polar	33892256
Ipomeamaronol,2TMS,isomer #1	CC(CO[Si](C)(C)C)CC(=CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C	2040.4	Standard non polar	33892256
Ipomeamaronol,2TMS,isomer #2	CC(C=C(CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C)CO[Si](C)(C)C	2224.8	Semi standard non polar	33892256
Ipomeamaronol,2TMS,isomer #2	CC(C=C(CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C)CO[Si](C)(C)C	2061.6	Standard non polar	33892256
Ipomeamaronol,1TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)CC(=O)CC1(C)CCC(C2=COC=C2)O1	2359.9	Semi standard non polar	33892256
Ipomeamaronol,1TBDMS,isomer #2	CC(CO)CC(=CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C(C)(C)C	2395.9	Semi standard non polar	33892256
Ipomeamaronol,1TBDMS,isomer #3	CC(C=C(CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C(C)(C)C)CO	2401.9	Semi standard non polar	33892256
Ipomeamaronol,2TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)CC(=CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C(C)(C)C	2655.8	Semi standard non polar	33892256
Ipomeamaronol,2TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)CC(=CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C(C)(C)C	2450.1	Standard non polar	33892256
Ipomeamaronol,2TBDMS,isomer #2	CC(C=C(CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2665.1	Semi standard non polar	33892256
Ipomeamaronol,2TBDMS,isomer #2	CC(C=C(CC1(C)CCC(C2=COC=C2)O1)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2481.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ipomeamaronol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-5910000000-4a8aa51bcdcb1ffe5d87	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipomeamaronol GC-MS (1 TMS) - 70eV, Positive	splash10-0ukc-4900000000-1a61df3682c159082e00	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipomeamaronol 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 - Ipomeamaronol 10V, Positive-QTOF	splash10-014j-2790000000-3a18a1f2b30f802c2c4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeamaronol 20V, Positive-QTOF	splash10-0a4l-9320000000-9f3f15634880121a9ec1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeamaronol 40V, Positive-QTOF	splash10-0gir-9100000000-22431d979a6f705ba279	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeamaronol 10V, Negative-QTOF	splash10-014i-2290000000-838408f1bf1c7f972f0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeamaronol 20V, Negative-QTOF	splash10-014i-9580000000-96bf61a5dee7a046e95e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeamaronol 40V, Negative-QTOF	splash10-014i-7940000000-7926a27c37b5c414cc12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeamaronol 10V, Negative-QTOF	splash10-014j-0090000000-5bdb438637b2f2743f2d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeamaronol 20V, Negative-QTOF	splash10-014i-9350000000-9e8212a548362ee7e7a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeamaronol 40V, Negative-QTOF	splash10-01ba-9810000000-929829ffca8b77e6d4bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeamaronol 10V, Positive-QTOF	splash10-0gc1-3590000000-7dbf247ecac1c3fa2d89	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeamaronol 20V, Positive-QTOF	splash10-053s-6960000000-a938a9977bc42dee894a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeamaronol 40V, Positive-QTOF	splash10-066s-9500000000-7917fa4cf562808baeca	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017376

KNApSAcK ID

C00011474

Chemspider ID

185191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

213591

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1467361

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 ]
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Showing metabocard for Ipomeamaronol (HMDB0038148)

MOL for HMDB0038148 (Ipomeamaronol)

3D MOL for HMDB0038148 (Ipomeamaronol)

3D SDF for HMDB0038148 (Ipomeamaronol)

3D-SDF for HMDB0038148 (Ipomeamaronol)

PDB for HMDB0038148 (Ipomeamaronol)

3D PDB for HMDB0038148 (Ipomeamaronol)

SMILES for HMDB0038148 (Ipomeamaronol)

INCHI for HMDB0038148 (Ipomeamaronol)

Structure for HMDB0038148 (Ipomeamaronol)

3D Structure for HMDB0038148 (Ipomeamaronol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra