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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:31:02 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040904

Secondary Accession Numbers

HMDB40904

Metabolite Identification

Common Name

Ipomeatetrahydrofuran

Description

Ipomeatetrahydrofuran belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Ipomeatetrahydrofuran.

Structure

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

HMDB0040904
     RDKit          3D
Ipomeatetrahydrofuran
 46 46  0  0  0  0  0  0  0  0999 V2000
    5.1069   -1.0804   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -0.2423    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.2383    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.5989    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.4465    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.0732   -0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -0.7601    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -0.5365   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -1.4245   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.9363   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.3126   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.0123   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -0.1333   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    0.9127   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -0.3566    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    0.6389    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    0.1122    2.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.8588   -0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -1.5421   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -1.9433   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722   -0.4645   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -0.4290    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    1.5842   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.3994   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    1.8286    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    0.0868    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -1.6250    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -1.8089    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -0.1333    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -2.2866   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -0.8917   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -1.8379   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.5165   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.0977   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    2.1604   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    1.5502    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.2070   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.1100   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.9280   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    0.6818   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    0.8826   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -1.4086    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144   -0.4485    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    1.6173    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    0.8312    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060    0.3191    3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
M  END

  Mrv0541 05061312142D          

 18 18  0  0  0  0            999 V2000
    1.8514   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9261   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -1.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -0.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948   -1.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -1.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040904

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)CC1(C)CCC(O1)C(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O3/c1-11(2)9-13(17)10-15(4)7-5-14(18-15)12(3)6-8-16/h11-12,14,16H,5-10H2,1-4H3

> <INCHI_KEY>
NQUGBBCWSQRMST-UHFFFAOYSA-N

> <FORMULA>
C15H28O3

> <MOLECULAR_WEIGHT>
256.381

> <EXACT_MASS>
256.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.94634204088094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6593961099999994

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.07524985317061

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.961315169456931

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3781744494989914

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
72.9176

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040904
     RDKit          3D
Ipomeatetrahydrofuran
 46 46  0  0  0  0  0  0  0  0999 V2000
    5.1069   -1.0804   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -0.2423    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.2383    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.5989    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.4465    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.0732   -0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -0.7601    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -0.5365   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -1.4245   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.9363   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.3126   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.0123   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -0.1333   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    0.9127   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -0.3566    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    0.6389    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    0.1122    2.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.8588   -0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -1.5421   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -1.9433   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722   -0.4645   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -0.4290    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    1.5842   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.3994   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    1.8286    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    0.0868    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -1.6250    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -1.8089    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -0.1333    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -2.2866   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -0.8917   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -1.8379   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.5165   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.0977   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    2.1604   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    1.5502    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.2070   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.1100   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.9280   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    0.6818   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    0.8826   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -1.4086    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144   -0.4485    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    1.6173    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    0.8312    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060    0.3191    3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  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       3.456  -0.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.790  -3.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.170  -4.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.219  -2.831   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.282  -0.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.255  -1.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.751  -0.178   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.662  -2.193   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.123  -0.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.791  -0.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.790  -1.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.009  -2.472   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.457  -1.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.602  -1.846   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.124  -1.585   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.908  -1.288   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.457  -3.125   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.269  -2.616   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   15                                                            
CONECT    5    7   14                                                       
CONECT    6    8   12                                                       
CONECT    7    5   15                                                       
CONECT    8    6   16                                                       
CONECT    9   11   13                                                       
CONECT   10   13   15                                                       
CONECT   11    1    2    9                                                  
CONECT   12    3    6   14                                                  
CONECT   13    9   10   17                                                  
CONECT   14    5   12   18                                                  
CONECT   15    4    7   10   18                                             
CONECT   16    8                                                            
CONECT   17   13                                                            
CONECT   18   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0040904
HETATM    1  C1  UNL     1       5.107  -1.080  -0.574  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.738  -0.242   0.605  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.827   1.238   0.302  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.399  -0.599   1.207  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.289  -0.446   0.247  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.457  -0.073  -0.899  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.902  -0.760   0.691  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.091  -0.536  -0.451  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.244  -1.425  -1.630  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.065   0.936  -0.819  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.519   1.313  -0.430  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.165   0.012  -0.762  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.608  -0.133  -0.566  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.332   0.913  -1.396  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.186  -0.357   0.759  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.990   0.639   1.836  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.715   0.112   2.955  1.00  0.00           O  
HETATM   18  O3  UNL     1      -1.360  -0.859  -0.017  1.00  0.00           O  
HETATM   19  H1  UNL     1       6.120  -1.542  -0.441  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.397  -1.943  -0.719  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.172  -0.464  -1.483  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.497  -0.429   1.417  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.021   1.584  -0.357  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.808   1.399  -0.191  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.814   1.829   1.236  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.259   0.087   2.081  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.398  -1.625   1.611  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.860  -1.809   1.041  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.593  -0.133   1.550  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.831  -2.287  -1.202  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.803  -0.892  -2.413  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.668  -1.838  -2.116  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.658   1.517  -0.245  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.028   1.098  -1.912  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.870   2.160  -1.049  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.435   1.550   0.636  1.00  0.00           H  
HETATM   37  H19 UNL     1      -1.931  -0.207  -1.839  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.871  -1.110  -1.157  1.00  0.00           H  
HETATM   39  H21 UNL     1      -3.908   1.928  -1.253  1.00  0.00           H  
HETATM   40  H22 UNL     1      -4.248   0.682  -2.473  1.00  0.00           H  
HETATM   41  H23 UNL     1      -5.399   0.883  -1.086  1.00  0.00           H  
HETATM   42  H24 UNL     1      -3.931  -1.409   1.114  1.00  0.00           H  
HETATM   43  H25 UNL     1      -5.314  -0.449   0.619  1.00  0.00           H  
HETATM   44  H26 UNL     1      -4.458   1.617   1.626  1.00  0.00           H  
HETATM   45  H27 UNL     1      -2.951   0.831   2.153  1.00  0.00           H  
HETATM   46  H28 UNL     1      -4.206   0.319   3.795  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6    6    7
CONECT    7    8   28   29
CONECT    8    9   10   18
CONECT    9   30   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   18   37
CONECT   13   14   15   38
CONECT   14   39   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   46
END

HMDB0040904
     RDKit          3D
Ipomeatetrahydrofuran
 46 46  0  0  0  0  0  0  0  0999 V2000
    5.1069   -1.0804   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -0.2423    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.2383    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -0.5989    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.4465    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.0732   -0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -0.7601    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -0.5365   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -1.4245   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.9363   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.3126   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.0123   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -0.1333   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    0.9127   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -0.3566    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    0.6389    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    0.1122    2.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.8588   -0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -1.5421   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -1.9433   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722   -0.4645   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -0.4290    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    1.5842   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.3994   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    1.8286    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    0.0868    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -1.6250    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -1.8089    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -0.1333    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -2.2866   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -0.8917   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -1.8379   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.5165   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.0977   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    2.1604   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    1.5502    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -0.2070   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.1100   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    1.9280   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    0.6818   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    0.8826   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -1.4086    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144   -0.4485    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    1.6173    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    0.8312    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060    0.3191    3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methyl-1-[tetrahydro-5-(3-hydroxy-1-methylpropyl)-2-methyl-2-furanyl]-2-pentanone, 9ci	HMDB

Chemical Formula

C₁₅H₂₈O₃

Average Molecular Weight

256.381

Monoisotopic Molecular Weight

256.203844762

IUPAC Name

1-[5-(4-hydroxybutan-2-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one

Traditional Name

1-[5-(4-hydroxybutan-2-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one

CAS Registry Number

92448-62-9

SMILES

CC(C)CC(=O)CC1(C)CCC(O1)C(C)CCO

InChI Identifier

InChI=1S/C15H28O3/c1-11(2)9-13(17)10-15(4)7-5-14(18-15)12(3)6-8-16/h11-12,14,16H,5-10H2,1-4H3

InChI Key

NQUGBBCWSQRMST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Tetrahydrofuran
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040904)

Source

Endogenous

Endogenous (HMDB: HMDB0040904)

Plant

Plant (HMDB: HMDB0040904)

Animal

Animal (HMDB: HMDB0040904)

Exogenous

Food

Food (HMDB: HMDB0040904)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0040904)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040904)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040904)

Lipid metabolism pathway (HMDB: HMDB0040904)

Cellular process

Cell signaling (HMDB: HMDB0040904)

Biochemical process

Lipid transport (HMDB: HMDB0040904)

Role

Biological role

Energy source (HMDB: HMDB0040904)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040904)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.52	ALOGPS
logP	2.66	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	15.96	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	72.92 m³·mol⁻¹	ChemAxon
Polarizability	29.95 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.949	31661259
DarkChem	[M-H]-	160.052	31661259
DeepCCS	[M+H]+	170.316	30932474
DeepCCS	[M-H]-	167.958	30932474
DeepCCS	[M-2H]-	200.844	30932474
DeepCCS	[M+Na]+	176.409	30932474
AllCCS	[M+H]+	165.0	32859911
AllCCS	[M+H-H2O]+	161.6	32859911
AllCCS	[M+NH4]+	168.2	32859911
AllCCS	[M+Na]+	169.1	32859911
AllCCS	[M-H]-	169.9	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	172.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ipomeatetrahydrofuran	CC(C)CC(=O)CC1(C)CCC(O1)C(C)CCO	2511.4	Standard polar	33892256
Ipomeatetrahydrofuran	CC(C)CC(=O)CC1(C)CCC(O1)C(C)CCO	1688.9	Standard non polar	33892256
Ipomeatetrahydrofuran	CC(C)CC(=O)CC1(C)CCC(O1)C(C)CCO	1795.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ipomeatetrahydrofuran,1TMS,isomer #1	CC(C)CC(=O)CC1(C)CCC(C(C)CCO[Si](C)(C)C)O1	1875.0	Semi standard non polar	33892256
Ipomeatetrahydrofuran,1TMS,isomer #2	CC(C)CC(=CC1(C)CCC(C(C)CCO)O1)O[Si](C)(C)C	1910.5	Semi standard non polar	33892256
Ipomeatetrahydrofuran,1TMS,isomer #3	CC(C)C=C(CC1(C)CCC(C(C)CCO)O1)O[Si](C)(C)C	1904.7	Semi standard non polar	33892256
Ipomeatetrahydrofuran,2TMS,isomer #1	CC(C)CC(=CC1(C)CCC(C(C)CCO[Si](C)(C)C)O1)O[Si](C)(C)C	1963.7	Semi standard non polar	33892256
Ipomeatetrahydrofuran,2TMS,isomer #1	CC(C)CC(=CC1(C)CCC(C(C)CCO[Si](C)(C)C)O1)O[Si](C)(C)C	1969.2	Standard non polar	33892256
Ipomeatetrahydrofuran,2TMS,isomer #2	CC(C)C=C(CC1(C)CCC(C(C)CCO[Si](C)(C)C)O1)O[Si](C)(C)C	1949.0	Semi standard non polar	33892256
Ipomeatetrahydrofuran,2TMS,isomer #2	CC(C)C=C(CC1(C)CCC(C(C)CCO[Si](C)(C)C)O1)O[Si](C)(C)C	1995.5	Standard non polar	33892256
Ipomeatetrahydrofuran,1TBDMS,isomer #1	CC(C)CC(=O)CC1(C)CCC(C(C)CCO[Si](C)(C)C(C)(C)C)O1	2094.6	Semi standard non polar	33892256
Ipomeatetrahydrofuran,1TBDMS,isomer #2	CC(C)CC(=CC1(C)CCC(C(C)CCO)O1)O[Si](C)(C)C(C)(C)C	2141.4	Semi standard non polar	33892256
Ipomeatetrahydrofuran,1TBDMS,isomer #3	CC(C)C=C(CC1(C)CCC(C(C)CCO)O1)O[Si](C)(C)C(C)(C)C	2133.8	Semi standard non polar	33892256
Ipomeatetrahydrofuran,2TBDMS,isomer #1	CC(C)CC(=CC1(C)CCC(C(C)CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	2423.0	Semi standard non polar	33892256
Ipomeatetrahydrofuran,2TBDMS,isomer #1	CC(C)CC(=CC1(C)CCC(C(C)CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	2348.8	Standard non polar	33892256
Ipomeatetrahydrofuran,2TBDMS,isomer #2	CC(C)C=C(CC1(C)CCC(C(C)CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	2391.5	Semi standard non polar	33892256
Ipomeatetrahydrofuran,2TBDMS,isomer #2	CC(C)C=C(CC1(C)CCC(C(C)CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	2386.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ipomeatetrahydrofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9810000000-8c5d609aca8267582268	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipomeatetrahydrofuran GC-MS (1 TMS) - 70eV, Positive	splash10-004r-9561000000-2becf0fabbfca3c32f26	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipomeatetrahydrofuran 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 - Ipomeatetrahydrofuran 10V, Positive-QTOF	splash10-0a4r-3690000000-a3003b8afa59d8d1b29a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeatetrahydrofuran 20V, Positive-QTOF	splash10-052r-9410000000-d479144bb223b2d02cda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeatetrahydrofuran 40V, Positive-QTOF	splash10-0a4l-9200000000-0f24ad96f4d472f37bf1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeatetrahydrofuran 10V, Negative-QTOF	splash10-0a4i-1090000000-7c07eb6aae4539aef871	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeatetrahydrofuran 20V, Negative-QTOF	splash10-0a6r-5790000000-1da7ab616736b9508801	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeatetrahydrofuran 40V, Negative-QTOF	splash10-052b-8900000000-d05b130e87f0b1e98a76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeatetrahydrofuran 10V, Negative-QTOF	splash10-0a4i-0090000000-78380985d9852d0facee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeatetrahydrofuran 20V, Negative-QTOF	splash10-0a4r-3890000000-c1c87db445a919742931	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeatetrahydrofuran 40V, Negative-QTOF	splash10-005m-9510000000-2f4c9edaff4cdac63853	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeatetrahydrofuran 10V, Positive-QTOF	splash10-0a4i-2390000000-a2469988c9a3f61e5269	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeatetrahydrofuran 20V, Positive-QTOF	splash10-000j-9720000000-923042dddbabbd67f25c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeatetrahydrofuran 40V, Positive-QTOF	splash10-053r-9100000000-a23abe9d5536e095a9f3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020740

KNApSAcK ID

Not Available

Chemspider ID

35015044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752981

PDB ID

Not Available

ChEBI ID

172500

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 Ipomeatetrahydrofuran (HMDB0040904)

MOL for HMDB0040904 (Ipomeatetrahydrofuran)

3D MOL for HMDB0040904 (Ipomeatetrahydrofuran)

3D SDF for HMDB0040904 (Ipomeatetrahydrofuran)

3D-SDF for HMDB0040904 (Ipomeatetrahydrofuran)

PDB for HMDB0040904 (Ipomeatetrahydrofuran)

3D PDB for HMDB0040904 (Ipomeatetrahydrofuran)

SMILES for HMDB0040904 (Ipomeatetrahydrofuran)

INCHI for HMDB0040904 (Ipomeatetrahydrofuran)

Structure for HMDB0040904 (Ipomeatetrahydrofuran)

3D Structure for HMDB0040904 (Ipomeatetrahydrofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra