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Showing metabocard for (R)-2-Phenyl-1-propanol (HMDB0303917)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:38:04 UTC
Update Date2021-09-24 05:38:04 UTC
HMDB IDHMDB0303917
Secondary Accession NumbersNone
Metabolite Identification
Common Name(R)-2-Phenyl-1-propanol
Description(2R)-2-phenylpropan-1-ol belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on (2R)-2-phenylpropan-1-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303917 ((R)-2-Phenyl-1-propanol)


  Mrv1533007131514012D          

 11 11  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  1  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
  8 11  1  6  0  0  0
M  END
Download

3D MOL for HMDB0303917 ((R)-2-Phenyl-1-propanol)

HMDB0303917
     RDKit          3D
(R)-2-Phenyl-1-propanol
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.8487   -0.9568   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    0.2820   -0.3990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8280    0.3703    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    1.4935    1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.1748   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    1.0869   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.9470   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.1227   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -1.0473    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.9014    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -0.7090   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -1.7778   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -1.3243   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    1.1864   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -0.5480    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.4843    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.5054    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    1.9343   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    1.6883   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -0.2469    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -1.8907    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -1.6284    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0303917 ((R)-2-Phenyl-1-propanol)


  Mrv1533007131514012D          

 11 11  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  1  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
  8 11  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303917

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](C)(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1

> <INCHI_KEY>
RNDNSYIPLPAXAZ-QMMMGPOBSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.194

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.685396918407392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-phenylpropan-1-ol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.8595300799999999

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.38617030944145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6298891066503094

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.100500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-phenylpropan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303917 ((R)-2-Phenyl-1-propanol)

HMDB0303917
     RDKit          3D
(R)-2-Phenyl-1-propanol
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.8487   -0.9568   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    0.2820   -0.3990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8280    0.3703    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    1.4935    1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.1748   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    1.0869   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.9470   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.1227   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -1.0473    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.9014    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -0.7090   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -1.7778   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -1.3243   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    1.1864   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -0.5480    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.4843    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.5054    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    1.9343   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    1.6883   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -0.2469    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -1.8907    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -1.6284    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

PDB for HMDB0303917 ((R)-2-Phenyl-1-propanol)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8   10                                                       
CONECT    8    1    7    9   11                                             
CONECT    9    5    6    8                                                  
CONECT   10    7                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0303917 ((R)-2-Phenyl-1-propanol)

COMPND    HMDB0303917
HETATM    1  C1  UNL     1      -1.849  -0.957  -1.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.249   0.282  -0.399  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.828   0.370   1.004  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.329   1.493   1.680  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.223   0.175  -0.308  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.074   1.087  -0.853  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.448   0.947  -0.744  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.975  -0.123  -0.079  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.121  -1.047   0.473  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.757  -0.901   0.360  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.890  -0.709  -1.334  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.870  -1.778  -0.270  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.248  -1.324  -1.879  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.533   1.186  -0.958  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.542  -0.548   1.572  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.931   0.484   0.977  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.820   1.505   2.554  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.694   1.934  -1.379  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.107   1.688  -1.187  1.00  0.00           H  
HETATM   20  H10 UNL     1       4.051  -0.247   0.015  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.545  -1.891   0.997  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.093  -1.628   0.795  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    5   14
CONECT    3    4   15   16
CONECT    4   17
CONECT    5    6    6   10
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   22
END
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SMILES for HMDB0303917 ((R)-2-Phenyl-1-propanol)

[H][C@](C)(CO)C1=CC=CC=C1
Download

INCHI for HMDB0303917 ((R)-2-Phenyl-1-propanol)

InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H12O
Average Molecular Weight136.194
Monoisotopic Molecular Weight136.088815006
IUPAC Name(2R)-2-phenylpropan-1-ol
Traditional Name(2R)-2-phenylpropan-1-ol
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CO)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1
InChI KeyRNDNSYIPLPAXAZ-QMMMGPOBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP2.06ALOGPS
logP1.86ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)15.39ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.1 m³·mol⁻¹ChemAxon
Polarizability15.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+127.87232859911
AllCCS[M+H-H2O]+123.21432859911
AllCCS[M+Na]+133.47332859911
AllCCS[M+NH4]+132.21932859911
AllCCS[M-H]-129.89532859911
AllCCS[M+Na-2H]-131.6432859911
AllCCS[M+HCOO]-133.61632859911
DeepCCS[M+H]+129.69730932474
DeepCCS[M-H]-127.35430932474
DeepCCS[M-2H]-163.07430932474
DeepCCS[M+Na]+137.53330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.0151 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.82 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1700.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid409.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid151.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid240.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid161.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid467.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid488.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)88.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1042.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid389.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1123.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid355.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate363.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA292.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB029777
KNApSAcK IDNot Available
Chemspider ID154187
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available