MiMeDB: Showing metabocard for benzoin (MMDBc0032964)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:29:09 UTC

Update Date

2024-04-30 19:56:38 UTC

Metabolite ID

MMDBc0032964

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>
MMDBc0032964

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₄H₁₂O₂

Average Mass

212.2439

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-0900000000-b0ec63ecab48679dd41a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-6900000000-2f572dbc9a49f3d86fa6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fb9-1900000000-96773244d2cba7c024ae	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004i-2900000000-ccb5c52e6567e1dffec5	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-0900000000-b0ec63ecab48679dd41a	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-6900000000-2f572dbc9a49f3d86fa6	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fb9-1900000000-96773244d2cba7c024ae	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004i-2900000000-ccb5c52e6567e1dffec5	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9700000000-3ab384278f601cbb4d82	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-2900000000-f886e6349d6422a39a61	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-000t-0900000000-6b3b67a4498bb2a50054	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001l-0900000000-ba590db9702956fdbc3f	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0190000000-fc735cf5fddde6b60086	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2490000000-eb9e411954a5de3f1a0d	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9800000000-d5c6991bbc2cf99c65b4	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-89224fddc3ce5308d90e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-9460000000-e11b0307b20c79addc26	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-73522cae58969d047bcb	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-3436b87f373d7fbcaf9c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-2690000000-7841a53d5c52aa8e2247	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9210000000-b4f68180f59549edc6b6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0910000000-b9f20bd0c9109085d014	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-685098f82765483815ac	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9100000000-e63c1029ad6ef144ad45	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a6r-8900000000-6d617b005827df08dce0	2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192023	Sulfotransferase family cytosolic 2B member 1	Enzyme	O00204	Homo sapiens
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0014106	benzoin	Benzaldehyde	Benzaldehyde lyase	Non-hydrolytic bond cleavage (or its reversal)	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	1	Human ; Human subgingival plaque

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0032039

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

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for benzoin (MMDBc0032964)

MOL for #<Metabolite:0x000055c79c67f4a8>

3D MOL for #<Metabolite:0x000055c79c67f4a8>

3D SDF for #<Metabolite:0x000055c79c67f4a8>

3D-SDF for #<Metabolite:0x000055c79c67f4a8>

PDB for #<Metabolite:0x000055c79c67f4a8>

3D PDB for #<Metabolite:0x000055c79c67f4a8>

SMILES for #<Metabolite:0x000055c79c67f4a8>

INCHI for #<Metabolite:0x000055c79c67f4a8>

Structure for #<Metabolite:0x000055c79c67f4a8>

3D Structure for #<Metabolite:0x000055c79c67f4a8>