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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:52:04 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062628

Secondary Accession Numbers

HMDB62628

Metabolite Identification

Common Name

6-O-phosphonato-D-glucono-1,5-lactone(2-)

Description

6-O-phosphonato-D-glucono-1,5-lactone(2-), also known as 6-PGDL or 6-phosphonoglucono-delta-lactone, 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. Based on a literature review a significant number of articles have been published on 6-O-phosphonato-D-glucono-1,5-lactone(2-).

Structure

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


  Mrv1652305171801442D          

 16 16  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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
  9 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13  1  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062628

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COP(O)(O)=O)OC(=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)

> <INCHI_KEY>
IJOJIVNDFQSGAB-UHFFFAOYSA-N

> <FORMULA>
C6H11O9P

> <MOLECULAR_WEIGHT>
258.119

> <EXACT_MASS>
258.014068932

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.210601402315405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-2.8688392173333335

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.329575480706394

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3037364832915905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6629249867193456

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
45.6517

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-phosphogluconolactone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -0.000  -4.620   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3   13                                                  
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15   16                                             
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14    1                                                  
CONECT   14   13                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0062628
HETATM    1  O1  UNL     1      -2.634  -2.470  -0.849  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.990  -1.411  -0.773  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.595  -1.373  -0.570  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.116  -0.127  -0.070  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.324  -0.224   0.374  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.070  -0.600  -0.739  1.00  0.00           O  
HETATM    7  P1  UNL     1       3.698  -0.758  -0.434  1.00  0.00           P  
HETATM    8  O4  UNL     1       4.213  -2.159  -0.549  1.00  0.00           O  
HETATM    9  O5  UNL     1       4.027  -0.169   1.130  1.00  0.00           O  
HETATM   10  O6  UNL     1       4.531   0.214  -1.568  1.00  0.00           O  
HETATM   11  C4  UNL     1      -1.049   0.291   1.021  1.00  0.00           C  
HETATM   12  O7  UNL     1      -0.467   1.301   1.756  1.00  0.00           O  
HETATM   13  C5  UNL     1      -2.352   0.738   0.357  1.00  0.00           C  
HETATM   14  O8  UNL     1      -2.212   2.073  -0.038  1.00  0.00           O  
HETATM   15  C6  UNL     1      -2.641  -0.064  -0.890  1.00  0.00           C  
HETATM   16  O9  UNL     1      -4.012  -0.214  -1.115  1.00  0.00           O  
HETATM   17  H1  UNL     1      -0.237   0.603  -0.907  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.384  -0.942   1.196  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.611   0.781   0.746  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.926  -0.938   1.734  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.243   0.746  -1.107  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.337  -0.567   1.679  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.824   1.338   2.686  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.195   0.679   1.078  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.787   2.121  -0.927  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.243   0.459  -1.804  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.337   0.673  -1.419  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4
CONECT    4    5   11   17
CONECT    5    6   18   19
CONECT    6    7
CONECT    7    8    8    9   10
CONECT    9   20
CONECT   10   21
CONECT   11   12   13   22
CONECT   12   23
CONECT   13   14   15   24
CONECT   14   25
CONECT   15   16   26
CONECT   16   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[(3,4,5-Trihydroxy-6-oxooxan-2-yl)methoxy]phosphonate	HMDB
6-O-Phosphonato-D-glucono-1,5-lactone dianion	HMDB
6-PGDL	HMDB
6-Phospho-D-glucono-1,5-lactone	HMDB
6-Phosphonoglucono-delta-lactone	HMDB
[(2R,3S,4S,5R)-3,4,5-Trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphate	HMDB
[(2R,3S,4S,5R)-3,4,5-Trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphoric acid	HMDB

Chemical Formula

C₆H₁₁O₉P

Average Molecular Weight

258.119

Monoisotopic Molecular Weight

258.014068932

IUPAC Name

[(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]phosphonic acid

Traditional Name

6-phosphogluconolactone

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COP(O)(O)=O)OC(=O)C1O

InChI Identifier

InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)

InChI Key

IJOJIVNDFQSGAB-UHFFFAOYSA-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
Gluconolactone
Monosaccharide phosphate
Delta valerolactone
Delta_valerolactone
Monoalkyl phosphate
Alkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Oxane
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062628)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	74.4 g/l	ALOGPS
LogP	-1.79	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-2.9	ChemAxon
logS	-0.9	ALOGPS
pKa (Strongest Acidic)	1.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.65 m³·mol⁻¹	ChemAxon
Polarizability	20.21 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	147.441	30932474
DeepCCS	[M-H]-	145.098	30932474
DeepCCS	[M-2H]-	179.188	30932474
DeepCCS	[M+Na]+	153.616	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	152.1	32859911
AllCCS	[M+NH4]+	159.1	32859911
AllCCS	[M+Na]+	160.1	32859911
AllCCS	[M-H]-	146.0	32859911
AllCCS	[M+Na-2H]-	146.3	32859911
AllCCS	[M+HCOO]-	146.7	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.	2.11 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6304 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	528.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	331.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	21.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	316.7 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	241.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	902.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	626.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	45.5 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	748.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	777.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	393.5 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	526.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-O-phosphonato-D-glucono-1,5-lactone(2-)	OC1C(O)C(COP(O)(O)=O)OC(=O)C1O	3520.4	Standard polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-)	OC1C(O)C(COP(O)(O)=O)OC(=O)C1O	1987.5	Standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-)	OC1C(O)C(COP(O)(O)=O)OC(=O)C1O	2264.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O)O)C1O	2206.6	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(=O)C(O)C1O	2233.4	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TMS,isomer #3	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O)C1O	2260.4	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OCC1OC(=O)C(O)C(O)C1O	2287.5	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #1	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C	2246.0	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(=O)C(O)C1O[Si](C)(C)C	2226.4	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #3	C[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C1O	2291.1	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #4	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O	2241.7	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(=O)C(O)C1O	2290.5	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #6	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O	2298.5	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TMS,isomer #7	C[Si](C)(C)OP(=O)(OCC1OC(=O)C(O)C(O)C1O)O[Si](C)(C)C	2305.9	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #1	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2301.2	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #2	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2301.3	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C	2281.1	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #4	C[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O	2271.2	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #5	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2313.0	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)C(O)C1O	2281.6	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TMS,isomer #7	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	2292.1	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #1	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2288.6	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #1	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2325.6	Standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #1	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2636.7	Standard polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #2	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2309.4	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #2	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2401.0	Standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #2	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2612.3	Standard polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C	2286.8	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C	2337.1	Standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C	2597.7	Standard polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #4	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2323.0	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #4	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2376.6	Standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TMS,isomer #4	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2586.6	Standard polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TMS,isomer #1	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2328.8	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TMS,isomer #1	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2404.8	Standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TMS,isomer #1	C[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2399.0	Standard polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O)O)C1O	2482.3	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(=O)C(O)C1O	2509.4	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O)C1O	2528.1	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(=O)C(O)C(O)C1O	2545.0	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O)C1O[Si](C)(C)C(C)(C)C	2683.8	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	2660.1	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O	2737.2	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O	2700.0	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O	2745.1	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O	2737.8	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(=O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	2755.0	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2859.5	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2921.1	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	2904.1	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O	2918.6	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2934.6	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O	2931.8	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	2926.9	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3100.2	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3116.8	Standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2958.8	Standard polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3125.1	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3154.9	Standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2948.7	Standard polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	3109.3	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	3089.7	Standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	2934.9	Standard polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3140.4	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3141.4	Standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2918.6	Standard polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3287.3	Semi standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3288.5	Standard non polar	33892256
6-O-phosphonato-D-glucono-1,5-lactone(2-),5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(=O)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2868.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 10V, Positive-QTOF	splash10-0btc-1490000000-470061d4ccb5ef0c41c5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 20V, Positive-QTOF	splash10-01ow-6940000000-b89d6a89727a657a2518	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 40V, Positive-QTOF	splash10-0f6w-9700000000-9b3d46456833a2384032	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 10V, Negative-QTOF	splash10-0a6r-7190000000-f471497e9ae594b51604	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 20V, Negative-QTOF	splash10-004i-9000000000-b17a12ccea66cbb90069	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 40V, Negative-QTOF	splash10-004i-9000000000-291fbec03666a3996f48	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 10V, Negative-QTOF	splash10-0a4i-5090000000-381acc8a668fbac0de38	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 20V, Negative-QTOF	splash10-056s-9030000000-d9d231d9c36c323e6446	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 40V, Negative-QTOF	splash10-004i-9000000000-f53a8156649b945c2aee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 10V, Positive-QTOF	splash10-03dl-0900000000-8f89af904744e22d72b5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 20V, Positive-QTOF	splash10-03di-3900000000-8d2bf1400d030127126a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-phosphonato-D-glucono-1,5-lactone(2-) 40V, Positive-QTOF	splash10-0002-9000000000-95f15475c3f10c3ac1bd	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

600

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 6-O-phosphonato-D-glucono-1,5-lactone(2-) (HMDB0062628)

MOL for HMDB0062628 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

3D MOL for HMDB0062628 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

3D SDF for HMDB0062628 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

3D-SDF for HMDB0062628 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

PDB for HMDB0062628 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

3D PDB for HMDB0062628 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

SMILES for HMDB0062628 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

INCHI for HMDB0062628 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

Structure for HMDB0062628 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

3D Structure for HMDB0062628 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra