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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:47:24 UTC

Update Date

2022-09-22 18:34:57 UTC

HMDB ID

HMDB0032039

Secondary Accession Numbers

HMDB32039

Metabolite Identification

Common Name

Benzoin

Description

(±)-Benzoin is a flavouring ingredient.Benzoin is an organic compound with the formula PhCH(OH)C(O)Ph. It is a hydroxy ketone attached to two phenyl groups. It appears as off-white crystals, with a light camphor-like odor. Benzoin is synthesized from benzaldehyde in the benzoin condensation. It is chiral and it exists as a pair of enantiomers: (R)-benzoin and (S)-benzoin. (Wikipedia

Structure

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


  Mrv1652302102020352D          

 16 17  0  0  0  0            999 V2000
   -4.6554   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -5.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -5.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032039

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

> <INCHI_KEY>
ISAOCJYIOMOJEB-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.445830253977434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1,2-diphenylethan-1-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.650074693666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.617625340174715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8407029979448213

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.52090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-benzoin

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0      -8.690  -7.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.024  -8.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.024  -9.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.690 -10.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.356  -9.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.356  -8.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.023  -7.425   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.689  -8.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.355  -7.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.022  -5.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.355  -5.885   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.022  -8.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.688  -7.425   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.688  -5.885   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.023  -5.885   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.689  -9.735   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   11   12                                                  
CONECT   10   11   14                                                       
CONECT   11    9   10                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    7                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0032039
HETATM    1  O1  UNL     1      -0.657  -1.099  -2.424  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.576  -0.991  -1.148  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.646  -0.339  -0.449  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.705   0.194  -1.173  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.775   0.822  -0.620  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.824   0.946   0.758  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.814   0.444   1.544  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.742  -0.191   0.917  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.649  -1.575  -0.566  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.359  -2.273  -1.591  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.612  -0.593  -0.075  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.302   0.201  -0.954  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.233   1.128  -0.492  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.461   1.247   0.859  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.788   0.468   1.753  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.858  -0.456   1.261  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.695   0.111  -2.273  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.559   1.209  -1.262  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.694   1.453   1.162  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.857   0.544   2.627  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.958  -0.588   1.542  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.366  -2.364   0.156  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.401  -1.712  -2.404  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.179   0.168  -2.030  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.778   1.758  -1.201  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.190   1.970   1.251  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.980   0.574   2.813  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.346  -1.055   2.019  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   12   16
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-1,2-diphenylethanone	ChEBI
2-Hydroxy-2-phenylacetophenone	ChEBI
alpha-Hydroxy-alpha-phenylacetophenone	ChEBI
alpha-Hydroxybenzyl phenyl ketone	ChEBI
Benzoylphenylcarbinol	ChEBI
Hydroxy-2-phenyl acetophenone	ChEBI
PHCH(OH)COPH	ChEBI
PHCOCH(OH)PH	ChEBI
Phenyl-alpha-hydroxybenzyl ketone	ChEBI
Phenylbenzoyl carbinol	ChEBI
Benzoin tincture	Kegg
a-Hydroxy-a-phenylacetophenone	Generator
Α-hydroxy-α-phenylacetophenone	Generator
a-Hydroxybenzyl phenyl ketone	Generator
Α-hydroxybenzyl phenyl ketone	Generator
Phenyl-a-hydroxybenzyl ketone	Generator
Phenyl-α-hydroxybenzyl ketone	Generator
(+-)-Benzoin	HMDB
(RS)-Benzoin	HMDB
2-Hydroxy-1,2-diphenylethanone, 9ci	HMDB
2-Hydroxy-2-phenyl-acetophenone	HMDB
alpha -Hydroxy-alpha -phenylacetophenone	HMDB
alpha -Hydroxybenzyl phenyl ketone	HMDB
alpha-Hydroxy-a-phenylacetophenone	HMDB
DL-Benzoin	HMDB
FEMA 2132	HMDB
Phenyl-alpha -hydroxybenzyl ketone	HMDB
2 Hydroxy 1,2 diphenylethanone	MeSH, HMDB

Chemical Formula

C₁₄H₁₂O₂

Average Molecular Weight

212.2439

Monoisotopic Molecular Weight

212.083729628

IUPAC Name

2-hydroxy-1,2-diphenylethan-1-one

Traditional Name

(+-)-benzoin

CAS Registry Number

119-53-9

SMILES

OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

InChI Key

ISAOCJYIOMOJEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Benzoins

Direct Parent

Benzoins

Alternative Parents

Substituents

Benzoin
Alkyl-phenylketone
Phenylketone
Benzoyl
Aryl ketone
Aryl alkyl ketone
Acyloin
Monocyclic benzene moiety
Benzenoid
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzoins (CHEBI:17682 )
benzoin (CPD-13933 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	137 °C	Not Available
Boiling Point	194.00 °C. @ 12.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.3 mg/mL at 25 °C	Not Available
LogP	2.130	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	2.64	ALOGPS
logP	2.65	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.52 m³·mol⁻¹	ChemAxon
Polarizability	22.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	149.511	31661259
DarkChem	[M-H]-	147.48	31661259
DeepCCS	[M+H]+	145.747	30932474
DeepCCS	[M-H]-	143.352	30932474
DeepCCS	[M-2H]-	176.628	30932474
DeepCCS	[M+Na]+	151.66	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	143.9	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.5	32859911
AllCCS	[M-H]-	149.4	32859911
AllCCS	[M+Na-2H]-	149.3	32859911
AllCCS	[M+HCOO]-	149.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.18 minutes	32390414
Predicted by Siyang on May 30, 2022	13.3889 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.57 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2283.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	431.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	171.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	239.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	539.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	608.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	67.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1212.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	452.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1364.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	386.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	386.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	333.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	226.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	20.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzoin	OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1	2594.8	Standard polar	33892256
Benzoin	OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1	1836.5	Standard non polar	33892256
Benzoin	OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1	1801.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzoin,1TMS,isomer #1	C[Si](C)(C)OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1	1832.3	Semi standard non polar	33892256
Benzoin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1	2056.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Benzoin EI-B (Non-derivatized)	splash10-0a4i-0900000000-b0ec63ecab48679dd41a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Benzoin EI-B (Non-derivatized)	splash10-0a6r-6900000000-2f572dbc9a49f3d86fa6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Benzoin GC-EI-TOF (Non-derivatized)	splash10-0fb9-1900000000-96773244d2cba7c024ae	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Benzoin GC-EI-TOF (Non-derivatized)	splash10-004i-2900000000-ccb5c52e6567e1dffec5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Benzoin EI-B (Non-derivatized)	splash10-0a4i-0900000000-b0ec63ecab48679dd41a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Benzoin EI-B (Non-derivatized)	splash10-0a6r-6900000000-2f572dbc9a49f3d86fa6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Benzoin GC-EI-TOF (Non-derivatized)	splash10-0fb9-1900000000-96773244d2cba7c024ae	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Benzoin GC-EI-TOF (Non-derivatized)	splash10-004i-2900000000-ccb5c52e6567e1dffec5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9700000000-3ab384278f601cbb4d82	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoin GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-2900000000-f886e6349d6422a39a61	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a6r-8900000000-6d617b005827df08dce0	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzoin Linear Ion Trap , positive-QTOF	splash10-000t-0900000000-6b3b67a4498bb2a50054	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzoin Linear Ion Trap , positive-QTOF	splash10-001l-0900000000-ba590db9702956fdbc3f	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 10V, Positive-QTOF	splash10-03di-0190000000-fc735cf5fddde6b60086	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 20V, Positive-QTOF	splash10-03di-2490000000-eb9e411954a5de3f1a0d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 40V, Positive-QTOF	splash10-0a4i-9800000000-d5c6991bbc2cf99c65b4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 10V, Negative-QTOF	splash10-03di-0090000000-89224fddc3ce5308d90e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 20V, Negative-QTOF	splash10-01t9-9460000000-e11b0307b20c79addc26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 40V, Negative-QTOF	splash10-004i-9400000000-73522cae58969d047bcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 10V, Negative-QTOF	splash10-03di-0090000000-3436b87f373d7fbcaf9c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 20V, Negative-QTOF	splash10-08fr-2690000000-7841a53d5c52aa8e2247	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 40V, Negative-QTOF	splash10-004i-9210000000-b4f68180f59549edc6b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 10V, Positive-QTOF	splash10-0002-0910000000-b9f20bd0c9109085d014	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 20V, Positive-QTOF	splash10-0002-0900000000-685098f82765483815ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoin 40V, Positive-QTOF	splash10-004l-9100000000-e63c1029ad6ef144ad45	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzoin

METLIN ID

Not Available

PubChem Compound

8400

PDB ID

Not Available

ChEBI ID

17682

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1011601

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Benzoin → (2-oxo-1,2-diphenylethoxy)sulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Benzoin → 3,4,5-trihydroxy-6-(2-oxo-1,2-diphenylethoxy)oxane-2-carboxylic acid	details

Showing metabocard for Benzoin (HMDB0032039)

MOL for HMDB0032039 (Benzoin)

3D MOL for HMDB0032039 (Benzoin)

3D SDF for HMDB0032039 (Benzoin)

3D-SDF for HMDB0032039 (Benzoin)

PDB for HMDB0032039 (Benzoin)

3D PDB for HMDB0032039 (Benzoin)

SMILES for HMDB0032039 (Benzoin)

INCHI for HMDB0032039 (Benzoin)

Structure for HMDB0032039 (Benzoin)

3D Structure for HMDB0032039 (Benzoin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions