MiMeDB: Showing metabocard for Arbutin 6-phosphate (MMDBc0030038)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:51:35 UTC

Update Date

2022-08-31 17:38:56 UTC

Metabolite ID

MMDBc0030038

Metabolite Identification

Common Name

Arbutin 6-phosphate

Description

Arbutin 6-phosphate is a member of the chemical class known as Hexose phosphates. These are phospho-monosaccharides in which the sugar unit is a hexose.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209272D          

 28 29  0  0  0  0            999 V2000
    2.8579    2.4750    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    6.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    6.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 20  5  1  0  0  0  0
 21  7  1  0  0  0  0
 12 21  1  1  0  0  0
 22  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
  8 24  1  6  0  0  0
  9 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  1  0  0  0
 12 28  1  6  0  0  0
M  END


  Mrv0541 08131209272D          

 28 29  0  0  0  0            999 V2000
    2.8579    2.4750    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    6.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    6.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 20  5  1  0  0  0  0
 21  7  1  0  0  0  0
 12 21  1  1  0  0  0
 22  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
  8 24  1  6  0  0  0
  9 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  1  0  0  0
 12 28  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030038

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(OC2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/t8-,9-,10+,11-,12-/m1/s1

> <INCHI_KEY>
FBHYCDOVYMVLEN-RMPHRYRLSA-N

> <FORMULA>
C12H17O10P

> <MOLECULAR_WEIGHT>
352.2311

> <EXACT_MASS>
352.055933276

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.396486569585335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.0255189519999997

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248582561345764

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222879415523427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649383524208761

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
73.03709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arbutin-6P

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   24  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    8   20                                                       
CONECT    6    1    2   13                                                  
CONECT    7    3    4   21                                                  
CONECT    8    5    9   22   24                                             
CONECT    9    8   10   14   25                                             
CONECT   10    9   11   15   26                                             
CONECT   11   10   12   16   27                                             
CONECT   12   11   21   22   28                                             
CONECT   13    6                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   23                                                            
CONECT   18   23                                                            
CONECT   19   23                                                            
CONECT   20    5   23                                                       
CONECT   21    7   12                                                       
CONECT   22    8   12                                                       
CONECT   23   17   18   19   20                                             
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

Synonyms

Value	Source
Arbutin-6P	ChEBI
Arbutin 6-phosphoric acid	Generator

Molecular Formula

C₁₂H₁₇O₁₀P

Average Mass

352.2311

Monoisotopic Mass

352.055933276

IUPAC Name

{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy}phosphonic acid

Traditional Name

arbutin-6P

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP(O)(O)=O)O[C@@]([H])(OC2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/t8-,9-,10+,11-,12-/m1/s1

InChI Key

FBHYCDOVYMVLEN-RMPHRYRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexose phosphates

Alternative Parents

Substituents

Hexose phosphate
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Monosaccharide phosphate
4-alkoxyphenol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monoalkyl phosphate
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Benzenoid
Monocyclic benzene moiety
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:2807 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	10.3 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.04 m³·mol⁻¹	ChemAxon
Polarizability	30.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0936000000-d4046102e0d59c4ea2a2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1910000000-27010452832f40545c01	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5900000000-c7958319cfe2d210662f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zi0-7908000000-5099b4bde6db23537a0a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9400000000-139a4894686681b1ce6c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-9c758149a11024fb7f29	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	541.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	387.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	81.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	286.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	296.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	252.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	475.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	874.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	445.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	156.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	449.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	179.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	63.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	447.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	797.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	57.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	224.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	636.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	578.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Arbutin 6-phosphate_TMS_1	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	standard non polar	2025-10-23	1299.02
Gas Chromatography	Arbutin 6-phosphate_TMS_2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-23	2325.24
Gas Chromatography	Arbutin 6-phosphate_TMS_3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O)[C@H]1O	standard non polar	2025-10-23	1654.76
Gas Chromatography	Arbutin 6-phosphate_TMS_4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O	standard non polar	2025-10-23	1870.49
Gas Chromatography	Arbutin 6-phosphate_TMS_5	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	standard non polar	2025-10-23	2226.47
Gas Chromatography	Arbutin 6-phosphate_TMS_6	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	standard non polar	2025-10-23	1936.13
Gas Chromatography	Arbutin 6-phosphate_TMS_7	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-23	1533.95
Gas Chromatography	Arbutin 6-phosphate_TMS_8	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	2421.58
Gas Chromatography	Arbutin 6-phosphate_TMS_9	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	standard non polar	2025-10-23	1545.67
Gas Chromatography	Arbutin 6-phosphate_TMS_10	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@@H]1COP(=O)(O)O	standard non polar	2025-10-23	1938.72
Gas Chromatography	Arbutin 6-phosphate_TMS_11	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O)[C@H]1O	standard non polar	2025-10-23	1382.59
Gas Chromatography	Arbutin 6-phosphate_TMS_12	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard non polar	2025-10-23	2405.98
Gas Chromatography	Arbutin 6-phosphate_TMS_13	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1742.78
Gas Chromatography	Arbutin 6-phosphate_TMS_14	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2064.25
Gas Chromatography	Arbutin 6-phosphate_TMS_15	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O	standard non polar	2025-10-23	1872.38
Gas Chromatography	Arbutin 6-phosphate_TMS_16	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-23	1813.15
Gas Chromatography	Arbutin 6-phosphate_TMS_17	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-23	2291.51
Gas Chromatography	Arbutin 6-phosphate_TMS_18	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	2191.92
Gas Chromatography	Arbutin 6-phosphate_TMS_19	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	standard non polar	2025-10-23	3141.11
Gas Chromatography	Arbutin 6-phosphate_TMS_20	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	1330.36
Gas Chromatography	Arbutin 6-phosphate_TMS_21	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-23	2729.79
Gas Chromatography	Arbutin 6-phosphate_TMS_22	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	1615.5
Gas Chromatography	Arbutin 6-phosphate_TMS_23	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	standard non polar	2025-10-23	2166.43
Gas Chromatography	Arbutin 6-phosphate_TMS_24	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1828.81
Gas Chromatography	Arbutin 6-phosphate_TMS_25	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-23	3057.36
Gas Chromatography	Arbutin 6-phosphate_TMS_26	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2535.13
Gas Chromatography	Arbutin 6-phosphate_TMS_27	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard non polar	2025-10-23	2186.59
Gas Chromatography	Arbutin 6-phosphate_TMS_28	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1836.26
Gas Chromatography	Arbutin 6-phosphate_TMS_29	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	1588.22
Gas Chromatography	Arbutin 6-phosphate_TMS_30	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O	standard non polar	2025-10-23	2560.92
Gas Chromatography	Arbutin 6-phosphate_TMS_31	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	1629.44
Gas Chromatography	Arbutin 6-phosphate_TMS_32	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-23	2075.24
Gas Chromatography	Arbutin 6-phosphate_TMS_33	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	1814.08
Gas Chromatography	Arbutin 6-phosphate_TMS_34	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	standard non polar	2025-10-23	2343.69
Gas Chromatography	Arbutin 6-phosphate_TMS_35	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	2516.77
Gas Chromatography	Arbutin 6-phosphate_TMS_36	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-23	1990.45
Gas Chromatography	Arbutin 6-phosphate_TMS_37	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	1416.05
Gas Chromatography	Arbutin 6-phosphate_TMS_38	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	2194.89
Gas Chromatography	Arbutin 6-phosphate_TMS_39	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	671.416
Gas Chromatography	Arbutin 6-phosphate_TMS_40	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-23	2293.34
Gas Chromatography	Arbutin 6-phosphate_TMS_41	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	1678.94
Gas Chromatography	Arbutin 6-phosphate_TMS_42	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	1482.07
Gas Chromatography	Arbutin 6-phosphate_TMS_43	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard non polar	2025-10-23	1290.91
Gas Chromatography	Arbutin 6-phosphate_TMS_44	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	3056.35
Gas Chromatography	Arbutin 6-phosphate_TMS_45	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	2041.68
Gas Chromatography	Arbutin 6-phosphate_TMS_46	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-23	950.777
Gas Chromatography	Arbutin 6-phosphate_TMS_47	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard non polar	2025-10-23	1433.87
Gas Chromatography	Arbutin 6-phosphate_TMS_1	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1	standard polar	2025-10-23	1597.38
Gas Chromatography	Arbutin 6-phosphate_TMS_2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	standard polar	2025-10-23	2593.42
Gas Chromatography	Arbutin 6-phosphate_TMS_3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O)[C@H]1O	standard polar	2025-10-23	1418.27
Gas Chromatography	Arbutin 6-phosphate_TMS_4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O	standard polar	2025-10-23	2379.46
Gas Chromatography	Arbutin 6-phosphate_TMS_5	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	standard polar	2025-10-23	2432.26
Gas Chromatography	Arbutin 6-phosphate_TMS_6	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	standard polar	2025-10-23	1279.69
Gas Chromatography	Arbutin 6-phosphate_TMS_7	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-23	1669.44
Gas Chromatography	Arbutin 6-phosphate_TMS_8	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	1408.75
Gas Chromatography	Arbutin 6-phosphate_TMS_9	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	standard polar	2025-10-23	2269.75
Gas Chromatography	Arbutin 6-phosphate_TMS_10	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@@H]1COP(=O)(O)O	standard polar	2025-10-23	2047.19
Gas Chromatography	Arbutin 6-phosphate_TMS_11	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O)[C@H]1O	standard polar	2025-10-23	1280.32
Gas Chromatography	Arbutin 6-phosphate_TMS_12	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard polar	2025-10-23	2195.14
Gas Chromatography	Arbutin 6-phosphate_TMS_13	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2150.57
Gas Chromatography	Arbutin 6-phosphate_TMS_14	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	1915.11
Gas Chromatography	Arbutin 6-phosphate_TMS_15	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O	standard polar	2025-10-23	1550.92
Gas Chromatography	Arbutin 6-phosphate_TMS_16	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-23	2019.59
Gas Chromatography	Arbutin 6-phosphate_TMS_17	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-23	1249.63
Gas Chromatography	Arbutin 6-phosphate_TMS_18	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	1986.07
Gas Chromatography	Arbutin 6-phosphate_TMS_19	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	standard polar	2025-10-23	2617.44
Gas Chromatography	Arbutin 6-phosphate_TMS_20	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	2545.85
Gas Chromatography	Arbutin 6-phosphate_TMS_21	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-23	2572.8
Gas Chromatography	Arbutin 6-phosphate_TMS_22	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	3038.79
Gas Chromatography	Arbutin 6-phosphate_TMS_23	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1	standard polar	2025-10-23	2224.09
Gas Chromatography	Arbutin 6-phosphate_TMS_24	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1396.0
Gas Chromatography	Arbutin 6-phosphate_TMS_25	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-23	2037.48
Gas Chromatography	Arbutin 6-phosphate_TMS_26	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	2001.16
Gas Chromatography	Arbutin 6-phosphate_TMS_27	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	standard polar	2025-10-23	2199.42
Gas Chromatography	Arbutin 6-phosphate_TMS_28	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1911.77
Gas Chromatography	Arbutin 6-phosphate_TMS_29	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	2391.86
Gas Chromatography	Arbutin 6-phosphate_TMS_30	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O	standard polar	2025-10-23	1825.22
Gas Chromatography	Arbutin 6-phosphate_TMS_31	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	2575.52
Gas Chromatography	Arbutin 6-phosphate_TMS_32	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-23	3180.73
Gas Chromatography	Arbutin 6-phosphate_TMS_33	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	1367.16
Gas Chromatography	Arbutin 6-phosphate_TMS_34	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1	standard polar	2025-10-23	200.317
Gas Chromatography	Arbutin 6-phosphate_TMS_35	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	2171.11
Gas Chromatography	Arbutin 6-phosphate_TMS_36	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-23	1986.46
Gas Chromatography	Arbutin 6-phosphate_TMS_37	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	1395.41
Gas Chromatography	Arbutin 6-phosphate_TMS_38	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2334.71
Gas Chromatography	Arbutin 6-phosphate_TMS_39	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1347.43
Gas Chromatography	Arbutin 6-phosphate_TMS_40	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-23	2793.02
Gas Chromatography	Arbutin 6-phosphate_TMS_41	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	1884.64
Gas Chromatography	Arbutin 6-phosphate_TMS_42	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	1724.61
Gas Chromatography	Arbutin 6-phosphate_TMS_43	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1	standard polar	2025-10-23	2061.19
Gas Chromatography	Arbutin 6-phosphate_TMS_44	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	1561.36
Gas Chromatography	Arbutin 6-phosphate_TMS_45	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	1612.0
Gas Chromatography	Arbutin 6-phosphate_TMS_46	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C(O)C=C2)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-23	2610.96
Gas Chromatography	Arbutin 6-phosphate_TMS_47	C[Si](C)(C)OC1=CC=C(O[C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	standard polar	2025-10-23	2459.15

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Phosphotransferase system (PTS)		Escherichia coli Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Escherichia coli CFT073 Bacillus subtilis Klebsiella pneumoniae Bacillus cereus Bacillus amyloliquefaciens Streptococcus pneumoniae Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Staphylococcus aureus Clostridium perfringens Clostridium sporogenes Streptococcus pneumoniae TIGR4 Anaerococcus prevotii DSM 20548 Anaerostipes caccae Anaerostipes hadrus Bacillus cereus AH187 (F4810/72) Bacillus halodurans C-125 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Collinsella aerofaciens Enterococcus faecalis Enterococcus hirae ATCC 9790 Lactobacillus paracasei Megamonas hypermegale Ruminococcus torques L2-14 lactobacillus crispatus lactobacillus jensenii Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio vulnificus Fusobacterium ulcerans Streptococcus gordonii Streptococcus oralis Streptococcus sanguinis Streptococcus mutans Streptococcus agalactiae Streptococcus pyogenes Streptococcus dysgalactiae Streptococcus equinus Streptococcus equi Streptococcus uberis Enterococcus gallinarum Lancefieldella rimae Bacillus licheniformis Priestia megaterium Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Lactobacillus delbrueckii Lactobacillus plantarum Lactobacillus gasseri Lactobacillus sakei Lactobacillus amylovorus Lactobacillus salivarius Listeria monocytogenes Staphylococcus lugdunensis Enterococcus avium Lactobacillus johnsonii Enterococcus casseliflavus Eubacterium ventriosum Enterococcus cecorum Streptococcus cristatus Mitsuokella multacida Brachyspira pilosicoli Enterococcus durans Holdemania filiformis Streptococcus peroris Enterobacter cancerogenus Streptococcus constellatus Bacillus clausii Peptacetobacter hiranonis Citrobacter youngae Leuconostoc kimchii Collinsella stercoris Lactobacillus iners Streptococcus lutetiensis Escherichia albertii Lactobacillus ultunensis Streptococcus pseudopneumoniae Streptococcus gallolyticus Clostridium beijerinckii Enterococcus faecium Enterococcus hirae Gemella sanguinis Klebsiella variicola Lactobacillus rhamnosus Lactobacillus ruminis Lactococcus lactis Streptococcus parasanguinis Streptococcus suis Gemella haemolysans Granulicatella adiacens Aeromonas hydrophila subsp. hydrophila ATCC 7966 Atopobium parvulum DSM 20469 Bacillus megaterium QM B1551 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Bacillus cereus Q1 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Citrobacter koseri ATCC BAA-895 Clostridium perfringens str. 13 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium perfringens SM101 Cronobacter sakazakii ATCC BAA-894 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Lactobacillus plantarum WCFS1 Lactobacillus johnsonii NCC 533 Lactobacillus salivarius UCC118 Lactobacillus casei ATCC 334 Lactobacillus amylovorus GRL 1112 Lactococcus lactis subsp. lactis Il1403 Lactococcus lactis subsp. cremoris MG1363 Escherichia coli 042 Edwardsiella tarda FL6-60 Pediococcus pentosaceus ATCC 25745 Proteus mirabilis HI4320 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus haemolyticus JCSC1435 Staphylococcus aureus subsp. aureus NCTC 8325 Streptococcus agalactiae 2603V/R Streptococcus mutans UA159 Streptococcus agalactiae NEM316 Streptococcus pyogenes MGAS9429 Streptococcus pneumoniae D39 Streptococcus sanguinis SK36 Streptococcus gordonii str. Challis substr. CH1 Streptococcus pneumoniae Hungary19A-6 Streptococcus pyogenes NZ131 Streptococcus uberis 0140J Streptococcus pneumoniae JJA Streptococcus equi subsp. equi 4047 Streptococcus oralis Uo5 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Cetobacterium somerae ATCC BAA-474 Aeromonas caviae Aeromonas media Aeromonas veronii Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Atopobium minutum 10063974 Lancefieldella rimae ATCC 49626 Olsenella profusa F0195 Collinsella intestinalis DSM 13280 Collinsella stercoris DSM 13279 Collinsella tanakaei YIT 12063 Bacillus altitudinis Bacillus infantis NRRL B-14911 Bacillus firmus DS1 Listeria grayi Listeria grayi DSM 20601 Listeria monocytogenes 10403S Exiguobacterium aurantiacum Abiotrophia defectiva Abiotrophia defectiva ATCC 49176 Granulicatella adiacens ATCC 49175 Granulicatella elegans Granulicatella elegans ATCC 700633 Enterococcus asini ATCC 700915 Enterococcus caccae ATCC BAA-1240 Enterococcus casseliflavus ATCC 12755 Enterococcus cecorum DSM 20682 = ATCC 43198 Enterococcus dispar ATCC 51266 Enterococcus phoeniculicola ATCC BAA-412 Lactobacillus paracasei subsp. paracasei 8700:2 Lactobacillus rhamnosus LMS2-1 Lactobacillus iners DSM 13335 Lactobacillus ultunensis DSM 16047 Lactobacillus salivarius DSM 20555 = ATCC 11741 Lactobacillus gastricus PS3 Lactobacillus coryniformis subsp. coryniformis CECT 5711 Pediococcus acidilactici DSM 20284 Pediococcus pentosaceus Oenococcus oeni Lactococcus garvieae Streptococcus constellatus subsp. pharyngis SK1060 = CCUG 46377 Streptococcus australis ATCC 700641 Streptococcus equi subsp. zooepidemicus H70 Streptococcus equi subsp. zooepidemicus MGCS10565 Streptococcus equinus ATCC 9812 Streptococcus infantis ATCC 700779 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 Eubacterium ventriosum ATCC 27560 Anaerostipes caccae DSM 14662 Clostridium asparagiforme DSM 15981 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] innocuum 2959 Holdemania filiformis DSM 12042 Kandleria vitulina Kandleria vitulina DSM 20405 Solobacterium moorei F0204 Mitsuokella multacida DSM 20544 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Clostridioides difficile 630 Clostridioides difficile NAP08 Streptococcus mitis B6 Streptococcus parasanguinis ATCC 15912 Streptococcus parasanguinis FW213 Streptococcus pasteurianus ATCC 43144 Streptococcus suis GZ1 Exiguobacterium sp. AT1b Geobacillus kaustophilus HTA426 Lactobacillus johnsonii FI9785 Lactobacillus crispatus ST1 Leuconostoc kimchii IMSNU 11154 Listeria innocua Clip11262 Listeria welshimeri serovar 6b str. SLCC5334 Oceanobacillus iheyensis HTE831 Oenococcus oeni PSU-1 Staphylococcus carnosus subsp. carnosus TM300 Streptococcus equi subsp. zooepidemicus Streptococcus suis BM407 Streptococcus gallolyticus UCN34 Symbiobacterium thermophilum IAM 14863 Thermoanaerobacter sp. X514 Thermoanaerobacter italicus Ab9 Thermoanaerobacterium thermosaccharolyticum DSM 571 Klebsiella aerogenes KCTC 2190 Halanaerobium hydrogeniformans Aeromonas salmonicida subsp. salmonicida A449 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Brachyspira hyodysenteriae WA1 Citrobacter rodentium ICC168 Cronobacter turicensis z3032 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Klebsiella pneumoniae 342 Pantoea ananatis LMG 20103 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Salmonella enterica subsp. enterica serovar Paratyphi A str. Sebaldella termitidis ATCC 33386 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Streptobacillus moniliformis DSM 12112 Tolumonas auensis DSM 9187 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25 Hungatella hathewayi DSM 13479

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Bacteria	Proteobacteria	1	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	131	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	326	Pig ; Human feces; Human ; Human subgingival plaque; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	86	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	3	Human feces; Human appendix biopsy	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	9	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Tenericutes	3	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C06187

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440937

PDB ID

Not Available

ChEBI ID

2807

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Arbutin 6-phosphate (MMDBc0030038)

MOL for #<Metabolite:0x00007f2e2c61b320>

3D MOL for #<Metabolite:0x00007f2e2c61b320>

3D SDF for #<Metabolite:0x00007f2e2c61b320>

3D-SDF for #<Metabolite:0x00007f2e2c61b320>

PDB for #<Metabolite:0x00007f2e2c61b320>

3D PDB for #<Metabolite:0x00007f2e2c61b320>

SMILES for #<Metabolite:0x00007f2e2c61b320>

INCHI for #<Metabolite:0x00007f2e2c61b320>

Structure for #<Metabolite:0x00007f2e2c61b320>

3D Structure for #<Metabolite:0x00007f2e2c61b320>