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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:24:19 UTC

Update Date

2022-03-07 02:55:13 UTC

HMDB ID

HMDB0037162

Secondary Accession Numbers

HMDB37162

Metabolite Identification

Common Name

1,2,3-Tris(1-ethoxyethoxy)propane

Description

1,2,3-Tris(1-ethoxyethoxy)propane belongs to the class of organic compounds known as glycerolipids. These are lipids formed by joining fatty acids to glycerol by ester bonds. Based on a literature review a small amount of articles have been published on 1,2,3-Tris(1-ethoxyethoxy)propane.

Structure

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

HMDB0037162
     RDKit          3D
1,2,3-Tris(1-ethoxyethoxy)propane
 53 52  0  0  0  0  0  0  0  0999 V2000
    2.6877   -4.3588    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -2.9695    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.0379    2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.7879    1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    0.1589    2.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.2044    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    0.0668   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    0.7130   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -0.3104   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -0.5648    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.5042    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -2.6636    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.8665    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -0.8305   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893   -0.1181    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    1.8983   -0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    2.9513   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    3.9070   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    3.7046   -1.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    3.7981   -2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    2.4956   -3.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -4.9889    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -4.7920    2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -4.4609    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -2.6062    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -2.8886    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.8837    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -0.4465    3.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.6984    2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.8498    3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -0.8653   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    0.7639   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.8698   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.0222   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.2618   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -1.8371   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -3.3304    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -3.2774    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -2.3502    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -0.3071   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   -1.8880   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014   -0.7346    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.8085   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293    0.2235    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    2.6005   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    3.6768    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    3.7505   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.9586   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    4.2924   -3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    4.4726   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    1.8874   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.9018   -3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    2.7096   -4.5878 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
  4  5  1  0
  4  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  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
M  END


  Mrv0541 05061309362D          

 21 20  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037162

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(C)OCC(COC(C)OCC)OC(C)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H32O6/c1-7-16-12(4)19-10-15(21-14(6)18-9-3)11-20-13(5)17-8-2/h12-15H,7-11H2,1-6H3

> <INCHI_KEY>
NSVOKCWMHBVBIU-UHFFFAOYSA-N

> <FORMULA>
C15H32O6

> <MOLECULAR_WEIGHT>
308.411

> <EXACT_MASS>
308.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11376762332375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(1-ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.0387643053333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5506575717982902

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
81.10140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(1-ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037162
     RDKit          3D
1,2,3-Tris(1-ethoxyethoxy)propane
 53 52  0  0  0  0  0  0  0  0999 V2000
    2.6877   -4.3588    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -2.9695    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.0379    2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.7879    1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    0.1589    2.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.2044    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    0.0668   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    0.7130   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -0.3104   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -0.5648    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.5042    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -2.6636    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.8665    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -0.8305   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893   -0.1181    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    1.8983   -0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    2.9513   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    3.9070   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    3.7046   -1.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    3.7981   -2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    2.4956   -3.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -4.9889    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -4.7920    2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -4.4609    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -2.6062    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -2.8886    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.8837    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -0.4465    3.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.6984    2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.8498    3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -0.8653   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    0.7639   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.8698   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.0222   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.2618   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -1.8371   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -3.3304    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -3.2774    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -2.3502    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -0.3071   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   -1.8880   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014   -0.7346    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.8085   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293    0.2235    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    2.6005   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    3.6768    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    3.7505   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.9586   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    4.2924   -3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    4.4726   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    1.8874   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.9018   -3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    2.7096   -4.5878 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
  4  5  1  0
  4  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  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  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      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.699   1.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.033  -6.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.969  -6.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.699  -3.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.699   0.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.365  -2.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.366  -4.565   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.303  -4.565   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.365  -0.715   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.699  -4.565   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.032  -3.025   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   14                                                            
CONECT    7    1   16                                                       
CONECT    8    2   17                                                       
CONECT    9    3   18                                                       
CONECT   10   15   19                                                       
CONECT   11   15   20                                                       
CONECT   12    4   16   19                                                  
CONECT   13    5   17   20                                                  
CONECT   14    6   18   21                                                  
CONECT   15   10   11   21                                                  
CONECT   16    7   12                                                       
CONECT   17    8   13                                                       
CONECT   18    9   14                                                       
CONECT   19   10   12                                                       
CONECT   20   11   13                                                       
CONECT   21   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0037162
HETATM    1  C1  UNL     1       2.688  -4.359   2.377  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.939  -2.970   1.894  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.049  -2.038   2.384  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.391  -0.788   1.861  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.762   0.159   2.993  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.347  -0.204   1.171  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.762   0.067  -0.125  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.656   0.713  -0.942  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.447  -0.310  -1.076  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.923  -0.565   0.210  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.954  -1.504   0.211  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.503  -2.664   1.058  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.081  -0.867   0.716  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.124  -0.831  -0.204  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.289  -0.118   0.450  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.252   1.898  -0.382  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.507   2.951  -1.270  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.521   3.907  -0.642  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.628   3.705  -1.528  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.847   3.798  -2.880  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.077   2.496  -3.573  1.00  0.00           C  
HETATM   22  H1  UNL     1       2.404  -4.989   1.490  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.625  -4.792   2.816  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.880  -4.461   3.105  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.969  -2.606   2.181  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.922  -2.889   0.778  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.276  -0.884   1.201  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.918  -0.447   3.907  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.703   0.698   2.759  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.922   0.850   3.215  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.104  -0.865  -0.581  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.625   0.764  -0.107  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.078   0.870  -1.973  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.222  -0.022  -1.788  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.003  -1.262  -1.458  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.161  -1.837  -0.823  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.890  -3.330   0.385  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.314  -3.277   1.451  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.779  -2.350   1.858  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.881  -0.307  -1.128  1.00  0.00           H  
HETATM   41  H20 UNL     1      -4.471  -1.888  -0.378  1.00  0.00           H  
HETATM   42  H21 UNL     1      -6.201  -0.735   0.495  1.00  0.00           H  
HETATM   43  H22 UNL     1      -5.547   0.809  -0.096  1.00  0.00           H  
HETATM   44  H23 UNL     1      -5.029   0.224   1.495  1.00  0.00           H  
HETATM   45  H24 UNL     1       0.953   2.601  -2.211  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.633   3.677   0.437  1.00  0.00           H  
HETATM   47  H26 UNL     1       2.541   3.750  -1.094  1.00  0.00           H  
HETATM   48  H27 UNL     1       1.208   4.959  -0.732  1.00  0.00           H  
HETATM   49  H28 UNL     1       0.021   4.292  -3.405  1.00  0.00           H  
HETATM   50  H29 UNL     1      -1.718   4.473  -3.120  1.00  0.00           H  
HETATM   51  H30 UNL     1      -1.864   1.887  -3.061  1.00  0.00           H  
HETATM   52  H31 UNL     1      -0.178   1.902  -3.730  1.00  0.00           H  
HETATM   53  H32 UNL     1      -1.522   2.710  -4.588  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4
CONECT    4    5    6   27
CONECT    5   28   29   30
CONECT    6    7
CONECT    7    8   31   32
CONECT    8    9   16   33
CONECT    9   10   34   35
CONECT   10   11
CONECT   11   12   13   36
CONECT   12   37   38   39
CONECT   13   14
CONECT   14   15   40   41
CONECT   15   42   43   44
CONECT   16   17
CONECT   17   18   19   45
CONECT   18   46   47   48
CONECT   19   20
CONECT   20   21   49   50
CONECT   21   51   52   53
END

HMDB0037162
     RDKit          3D
1,2,3-Tris(1-ethoxyethoxy)propane
 53 52  0  0  0  0  0  0  0  0999 V2000
    2.6877   -4.3588    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -2.9695    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.0379    2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.7879    1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    0.1589    2.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.2044    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    0.0668   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    0.7130   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -0.3104   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -0.5648    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.5042    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -2.6636    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.8665    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -0.8305   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893   -0.1181    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    1.8983   -0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    2.9513   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    3.9070   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    3.7046   -1.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    3.7981   -2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    2.4956   -3.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -4.9889    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -4.7920    2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -4.4609    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -2.6062    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -2.8886    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.8837    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -0.4465    3.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    0.6984    2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.8498    3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -0.8653   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    0.7639   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.8698   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.0222   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.2618   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -1.8371   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -3.3304    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -3.2774    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -2.3502    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -0.3071   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   -1.8880   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014   -0.7346    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.8085   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293    0.2235    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    2.6005   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    3.6768    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    3.7505   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.9586   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    4.2924   -3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    4.4726   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637    1.8874   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.9018   -3.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    2.7096   -4.5878 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
  4  5  1  0
  4  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  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3-Tris((1'-ethoxy)ethoxy)propane	HMDB
1,2,3-Tris((1-ethoxy)ethoxy)propane	HMDB
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane	HMDB
7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane, 9ci	HMDB
FEMA 3593	HMDB

Chemical Formula

C₁₅H₃₂O₆

Average Molecular Weight

308.411

Monoisotopic Molecular Weight

308.219888756

IUPAC Name

7-(1-ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane

Traditional Name

7-(1-ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane

CAS Registry Number

67715-82-6

SMILES

CCOC(C)OCC(COC(C)OCC)OC(C)OCC

InChI Identifier

InChI=1S/C15H32O6/c1-7-16-12(4)19-10-15(21-14(6)18-9-3)11-20-13(5)17-8-2/h12-15H,7-11H2,1-6H3

InChI Key

NSVOKCWMHBVBIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerolipids. These are lipids formed by joining fatty acids to glycerol by ester bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Not Available

Direct Parent

Glycerolipids

Alternative Parents

Substituents

Glycerolipid
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

fruity

Disposition

Biological location

Cell membrane (HMDB: HMDB0037162)

Cellular substructure

Extracellular (HMDB: HMDB0037162)
Cytoplasm (HMDB: HMDB0037162)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037162)

Source

Endogenous

Endogenous (HMDB: HMDB0037162)

Animal

Animal (HMDB: HMDB0037162)

Exogenous

Food

Food (HMDB: HMDB0037162)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037162)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037162)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037162)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037162)

Nutrient

Nutrient (HMDB: HMDB0037162)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037162)

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	0.55 g/L	ALOGPS
logP	2.17	ALOGPS
logP	2.04	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	81.1 m³·mol⁻¹	ChemAxon
Polarizability	35.11 Å³	ChemAxon
Number of Rings	0	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]+	173.735	31661259
DarkChem	[M-H]-	171.125	31661259
DeepCCS	[M+H]+	179.484	30932474
DeepCCS	[M-H]-	177.115	30932474
DeepCCS	[M-2H]-	210.658	30932474
DeepCCS	[M+Na]+	186.01	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	178.2	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.2	32859911
AllCCS	[M-H]-	175.2	32859911
AllCCS	[M+Na-2H]-	176.5	32859911
AllCCS	[M+HCOO]-	178.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3-Tris(1-ethoxyethoxy)propane	CCOC(C)OCC(COC(C)OCC)OC(C)OCC	1883.9	Standard polar	33892256
1,2,3-Tris(1-ethoxyethoxy)propane	CCOC(C)OCC(COC(C)OCC)OC(C)OCC	1694.3	Standard non polar	33892256
1,2,3-Tris(1-ethoxyethoxy)propane	CCOC(C)OCC(COC(C)OCC)OC(C)OCC	1618.4	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 - 1,2,3-Tris(1-ethoxyethoxy)propane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kml-5290000000-62f18eb865235ffbd779	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 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 - 1,2,3-Tris(1-ethoxyethoxy)propane 10V, Positive-QTOF	splash10-0ap0-3293000000-dec4f8a054194730eeb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 20V, Positive-QTOF	splash10-0072-8790000000-76d46b8c7083b0ad7b23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 40V, Positive-QTOF	splash10-00r2-8920000000-2db27525161fc7756dfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 10V, Negative-QTOF	splash10-0cki-7194000000-0ade477332d90c5d6681	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 20V, Negative-QTOF	splash10-000i-9251000000-3b8819d195f79e9a0389	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 40V, Negative-QTOF	splash10-000i-9130000000-8a9eab8b7ab8668e91f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 10V, Negative-QTOF	splash10-07ii-1974000000-945c9a24bfc38e024384	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 20V, Negative-QTOF	splash10-000j-1930000000-fadcacb5272bc1d65606	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 40V, Negative-QTOF	splash10-000i-4930000000-e91e0f7ade1466169483	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 10V, Positive-QTOF	splash10-0ar0-0797000000-b625b40415c2b9cacb6d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 20V, Positive-QTOF	splash10-02mi-0981000000-fd5c8663b06fc78329ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3-Tris(1-ethoxyethoxy)propane 40V, Positive-QTOF	splash10-006w-9400000000-48bbb8ec6d9e573219bd	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

FDB016157

KNApSAcK ID

Not Available

Chemspider ID

4515082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362567

PDB ID

Not Available

ChEBI ID

168796

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 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). 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 1,2,3-Tris(1-ethoxyethoxy)propane (HMDB0037162)

MOL for HMDB0037162 (1,2,3-Tris(1-ethoxyethoxy)propane)

3D MOL for HMDB0037162 (1,2,3-Tris(1-ethoxyethoxy)propane)

3D SDF for HMDB0037162 (1,2,3-Tris(1-ethoxyethoxy)propane)

3D-SDF for HMDB0037162 (1,2,3-Tris(1-ethoxyethoxy)propane)

PDB for HMDB0037162 (1,2,3-Tris(1-ethoxyethoxy)propane)

3D PDB for HMDB0037162 (1,2,3-Tris(1-ethoxyethoxy)propane)

SMILES for HMDB0037162 (1,2,3-Tris(1-ethoxyethoxy)propane)

INCHI for HMDB0037162 (1,2,3-Tris(1-ethoxyethoxy)propane)

Structure for HMDB0037162 (1,2,3-Tris(1-ethoxyethoxy)propane)

3D Structure for HMDB0037162 (1,2,3-Tris(1-ethoxyethoxy)propane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra