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Showing metabocard for Polypropylene glycol (m w 1,200-3,000) (HMDB0032478)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:01 UTC
Update Date2022-03-07 02:53:22 UTC
HMDB IDHMDB0032478
Secondary Accession Numbers
  • HMDB32478
Metabolite Identification
Common NamePolypropylene glycol (m w 1,200-3,000)
DescriptionPolypropylene glycol (m w 1,200-3,000), also known as niax PPG or polyglycol type P1200, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on Polypropylene glycol (m w 1,200-3,000).
Structure
Data?1563862268
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))


  Mrv0541 05061306322D          

  9  8  0  0  0  0            999 V2000
    4.8099   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

HMDB0032478
     RDKit          3D
Polypropylene glycol (m w 1,200-3,000)
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.7196    0.3071    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.4148   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    1.7385   -1.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -0.4019   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    0.1014    0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.5658    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -1.1635    1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    0.4114    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    1.0869   -1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    1.2350    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.1965    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -0.5384    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.0604   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    2.3504   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -0.2099   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -1.4733   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.4043   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -1.7509    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -1.8060    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -0.3529    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -0.1076    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    1.1535    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    0.5410   -1.8252 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))


  Mrv0541 05061306322D          

  9  8  0  0  0  0            999 V2000
    4.8099   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032478

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)COC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
DUFKCOQISQKSAV-UHFFFAOYSA-N

> <FORMULA>
C6H14O3

> <MOLECULAR_WEIGHT>
134.1736

> <EXACT_MASS>
134.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.776347268315762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxypropoxy)propan-1-ol

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.42250453966666673

> <ALOGPS_LOGS>
0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.078786606429766

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.460585412869186

> <JCHEM_PKA_STRONGEST_BASIC>
-2.863155783836799

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
34.4347

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxypropoxy)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

HMDB0032478
     RDKit          3D
Polypropylene glycol (m w 1,200-3,000)
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.7196    0.3071    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.4148   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    1.7385   -1.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -0.4019   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    0.1014    0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.5658    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -1.1635    1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    0.4114    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    1.0869   -1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    1.2350    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.1965    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -0.5384    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.0604   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    2.3504   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -0.2099   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -1.4733   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.4043   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -1.7509    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -1.8060    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -0.3529    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -0.1076    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    1.1535    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    0.5410   -1.8252 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

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       8.978  -2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.976  -2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.645   0.206   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    6    7                                                       
CONECT    4    5    9                                                       
CONECT    5    1    4    8                                                  
CONECT    6    2    3    9                                                  
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

COMPND    HMDB0032478
HETATM    1  C1  UNL     1       2.720   0.307   0.362  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.968   0.415  -0.934  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.680   1.738  -1.196  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.694  -0.402  -0.895  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.123   0.101   0.106  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.315  -0.566   0.235  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.361  -1.163   1.627  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.479   0.411   0.146  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.504   1.087  -1.065  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.601   1.235   0.978  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.822   0.197   0.207  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.379  -0.538   0.973  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.647   0.060  -1.737  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.401   2.350  -0.881  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.155  -0.210  -1.864  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.878  -1.473  -0.835  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.435  -1.404  -0.484  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.436  -1.751   1.760  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.281  -1.806   1.681  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.459  -0.353   2.384  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.445  -0.108   0.299  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.345   1.153   0.958  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.762   0.541  -1.825  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8    9   21   22
CONECT    9   23
END
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SMILES for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

CC(O)COC(C)CO
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INCHI for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(2-Hydroxypropoxy)-1-propanolHMDB
2-(2-Hydroxypropoxy)propanolHMDB
alpha-Hydro-omega-hydroxypoly(oxy(methyl-1,2-ethanediyl))HMDB
alpha-Hydro-omega-hydroxypoly(oxypropylene)HMDB
Desmophen 360CHMDB
EmkapylHMDB
Jeffox PPG 400HMDB
Laprol 2002HMDB
Laprol 702HMDB
Lineartop eHMDB
Methyloxirane homopolymerHMDB
Napter e 8075HMDB
Niax polyol PPG 4025HMDB
Niax PPGHMDB
Niax PPG 1025HMDB
Niax PPG 3025HMDB
Niax PPG 425HMDB
Polyglycol p 400HMDB
Polyglycol p-2000HMDB
Polyglycol p-4000HMDB
Polyglycol type P1200HMDB
Polyglycol type P2000HMDB
Polyglycol type P250HMDB
Polyglycol type P3000HMDB
Polyglycol type P400HMDB
Polyglycol type P750HMDB
Polyoxypropylene glycolHMDB
Polypropylene glycolHMDB
PPG?HMDB
Voranol p 1010HMDB
Chemical FormulaC6H14O3
Average Molecular Weight134.1736
Monoisotopic Molecular Weight134.094294314
IUPAC Name2-(2-hydroxypropoxy)propan-1-ol
Traditional Name2-(2-hydroxypropoxy)propan-1-ol
CAS Registry Number25322-69-4
SMILES
CC(O)COC(C)CO
InChI Identifier
InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3
InChI KeyDUFKCOQISQKSAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility409 g/LALOGPS
logP-0.62ALOGPS
logP-0.42ChemAxon
logS0.48ALOGPS
pKa (Strongest Acidic)14.46ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.43 m³·mol⁻¹ChemAxon
Polarizability14.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.38231661259
DarkChem[M-H]-123.86831661259
DeepCCS[M+H]+130.32430932474
DeepCCS[M-H]-128.20930932474
DeepCCS[M-2H]-164.10730932474
DeepCCS[M+Na]+138.87330932474
AllCCS[M+H]+133.632859911
AllCCS[M+H-H2O]+129.632859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.432859911
AllCCS[M-H]-130.932859911
AllCCS[M+Na-2H]-133.832859911
AllCCS[M+HCOO]-137.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Polypropylene glycol (m w 1,200-3,000)CC(O)COC(C)CO1811.0Standard polar33892256
Polypropylene glycol (m w 1,200-3,000)CC(O)COC(C)CO1019.5Standard non polar33892256
Polypropylene glycol (m w 1,200-3,000)CC(O)COC(C)CO1038.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Polypropylene glycol (m w 1,200-3,000),1TMS,isomer #1CC(CO)OCC(C)O[Si](C)(C)C1167.8Semi standard non polar33892256
Polypropylene glycol (m w 1,200-3,000),1TMS,isomer #2CC(O)COC(C)CO[Si](C)(C)C1161.0Semi standard non polar33892256
Polypropylene glycol (m w 1,200-3,000),2TMS,isomer #1CC(CO[Si](C)(C)C)OCC(C)O[Si](C)(C)C1280.2Semi standard non polar33892256
Polypropylene glycol (m w 1,200-3,000),1TBDMS,isomer #1CC(CO)OCC(C)O[Si](C)(C)C(C)(C)C1392.1Semi standard non polar33892256
Polypropylene glycol (m w 1,200-3,000),1TBDMS,isomer #2CC(O)COC(C)CO[Si](C)(C)C(C)(C)C1372.1Semi standard non polar33892256
Polypropylene glycol (m w 1,200-3,000),2TBDMS,isomer #1CC(CO[Si](C)(C)C(C)(C)C)OCC(C)O[Si](C)(C)C(C)(C)C1687.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Polypropylene glycol (m w 1,200-3,000) GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a70-9100000000-bf94f28a994577d6f5152017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Polypropylene glycol (m w 1,200-3,000) GC-MS (2 TMS) - 70eV, Positivesplash10-01c0-6910000000-294f6701c3d990b034452017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Polypropylene glycol (m w 1,200-3,000) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 10V, Positive-QTOFsplash10-000i-2900000000-c0e20014274806e734f42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 20V, Positive-QTOFsplash10-0ar9-9700000000-13619bfe5ab91349956d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 40V, Positive-QTOFsplash10-0a4i-9000000000-5d991f1ceed6f3476ba52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 10V, Negative-QTOFsplash10-001i-4900000000-906e294b83ccef4926942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 20V, Negative-QTOFsplash10-056r-9200000000-cac4431d2f2409574fa82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 40V, Negative-QTOFsplash10-0a4i-9000000000-2c2c30ae1d8fe1a2a4f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 10V, Positive-QTOFsplash10-0a4l-9000000000-1631fdbe7ddc7f5a97e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 20V, Positive-QTOFsplash10-052f-9000000000-7fe3155e0ab1cc8136502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 40V, Positive-QTOFsplash10-0006-9000000000-b1bbd4dceb047d4ce2552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 10V, Negative-QTOFsplash10-0a4i-9100000000-7fb076255884beb12f622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 20V, Negative-QTOFsplash10-052f-9000000000-78092d637fbc0a241efb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 40V, Negative-QTOFsplash10-0006-9000000000-5df07163fb12a4d4e55c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010110
KNApSAcK IDNot Available
Chemspider ID30467
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound32881
PDB IDNot Available
ChEBI ID53262
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .