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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:03 UTC

Update Date

2022-03-07 02:53:05 UTC

HMDB ID

HMDB0031727

Secondary Accession Numbers

HMDB31727

Metabolite Identification

Common Name

Alphachloralose

Description

Alphachloralose, also known as glucochloralose or beta chloralose, belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Based on a literature review a small amount of articles have been published on Alphachloralose.

Structure

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


  Mrv0541 05061306062D          

 17 18  0  0  0  0            999 V2000
   -1.7224    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -0.6674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.1576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -1.4924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031727

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2

> <INCHI_KEY>
OJYGBLRPYBAHRT-UHFFFAOYSA-N

> <FORMULA>
C8H11Cl3O6

> <MOLECULAR_WEIGHT>
309.528

> <EXACT_MASS>
307.962121205

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.12194980839545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.08322294033333318

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.567503636202556

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.800185784325002

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745070845122807

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
58.148900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloralose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.215   0.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.445  -1.246   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      -0.905  -1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.835  -1.246   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.375  -1.246   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       6.915  -1.246   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       5.375   0.294   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0       5.375  -2.786   0.000  0.00  0.00          Cl+0
HETATM   12  O   UNK     0      -4.755   0.088   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.215  -2.580   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.476   1.465   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000  -2.492   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.929   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.929  -2.492   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    4   13                                                  
CONECT    3    4    5   14                                                  
CONECT    4    2    3   15                                                  
CONECT    5    3    6   16                                                  
CONECT    6    5   15   17                                                  
CONECT    7    8   16   17                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    1                                                            
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    4    6                                                       
CONECT   16    5    7                                                       
CONECT   17    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0250082
HETATM    1  O1  UNL     1      -2.355   2.019   0.841  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.193   0.906   0.687  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.390  -0.130  -0.076  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.044   0.438  -1.298  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.165  -0.422   0.773  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.444   0.708   1.049  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.711   0.710   0.322  1.00  0.00           C  
HETATM    8  O4  UNL     1       1.817   0.511   1.141  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.688  -0.312   0.478  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.895   0.418  -0.073  1.00  0.00           C  
HETATM   11 CL1  UNL     1       4.915  -0.768  -0.891  1.00  0.00          CL  
HETATM   12 CL2  UNL     1       4.807   1.122   1.293  1.00  0.00          CL  
HETATM   13 CL3  UNL     1       3.448   1.726  -1.158  1.00  0.00          CL  
HETATM   14  O5  UNL     1       2.031  -0.942  -0.546  1.00  0.00           O  
HETATM   15  C7  UNL     1       0.732  -0.486  -0.574  1.00  0.00           C  
HETATM   16  C8  UNL     1      -0.245  -1.418   0.112  1.00  0.00           C  
HETATM   17  O6  UNL     1      -0.884  -2.273  -0.744  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.437   2.637   0.059  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.047   1.181   0.018  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.507   0.488   1.646  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.986  -1.047  -0.179  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.126  -0.194  -2.048  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.541  -0.839   1.736  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.884   1.643  -0.259  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.073  -1.095   1.177  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.414  -0.189  -1.579  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.313  -1.928   0.927  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.365  -2.466  -1.576  1.00  0.00           H  
CONECT    1    2   18
CONECT    2    3   19   20
CONECT    3    4    5   21
CONECT    4   22
CONECT    5    6   16   23
CONECT    6    7
CONECT    7    8   15   24
CONECT    8    9
CONECT    9   10   14   25
CONECT   10   11   12   13
CONECT   14   15
CONECT   15   16   26
CONECT   16   17   27
CONECT   17   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Anhydroglucochloral	MeSH
Glucochloralose	MeSH
beta Chloralose	MeSH
beta-Chloralose	MeSH
alpha Chloralose	MeSH
alpha-Chloralose	MeSH
Glucochloral	MeSH
5-(2'-Formylethyl)-4,6-dihydroxypicolinate	HMDB
5-(beta-Formylethyl)-4,6-dihydroxypicolinate	HMDB
a-Form	HMDB
Chloralose, 8ci, bsi, inn, iso	HMDB
Chloralose-alpha	HMDB
Chlorlose-alpha	HMDB
Chloralose	MeSH, HMDB

Chemical Formula

C₈H₁₁Cl₃O₆

Average Molecular Weight

309.528

Monoisotopic Molecular Weight

307.962121205

IUPAC Name

1-[6-hydroxy-2-(trichloromethyl)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

Traditional Name

chloralose

CAS Registry Number

15879-93-3

SMILES

OCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2

InChI Key

OJYGBLRPYBAHRT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Monosaccharide
Tetrahydrofuran
Meta-dioxolane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Primary alcohol
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.44 mg/mL at 15 °C	Not Available
LogP	1.02	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	23.9 g/L	ALOGPS
logP	0.19	ALOGPS
logP	0.083	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.15 m³·mol⁻¹	ChemAxon
Polarizability	26.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	154.749	30932474
DeepCCS	[M-H]-	152.391	30932474
DeepCCS	[M-2H]-	186.127	30932474
DeepCCS	[M+Na]+	161.059	30932474
AllCCS	[M+H]+	161.0	32859911
AllCCS	[M+H-H2O]+	157.8	32859911
AllCCS	[M+NH4]+	163.9	32859911
AllCCS	[M+Na]+	164.7	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	158.8	32859911
AllCCS	[M+HCOO]-	159.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alphachloralose	OCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl	3811.7	Standard polar	33892256
Alphachloralose	OCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl	2152.2	Standard non polar	33892256
Alphachloralose	OCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl	2115.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alphachloralose,1TMS,isomer #1	C[Si](C)(C)OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O	2224.4	Semi standard non polar	33892256
Alphachloralose,1TMS,isomer #2	C[Si](C)(C)OC(CO)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O	2204.8	Semi standard non polar	33892256
Alphachloralose,1TMS,isomer #3	C[Si](C)(C)OC1C(C(O)CO)OC2OC(C(Cl)(Cl)Cl)OC21	2184.9	Semi standard non polar	33892256
Alphachloralose,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O	2199.0	Semi standard non polar	33892256
Alphachloralose,2TMS,isomer #2	C[Si](C)(C)OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C	2223.2	Semi standard non polar	33892256
Alphachloralose,2TMS,isomer #3	C[Si](C)(C)OC(CO)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C	2200.7	Semi standard non polar	33892256
Alphachloralose,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C	2168.9	Semi standard non polar	33892256
Alphachloralose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O	2456.3	Semi standard non polar	33892256
Alphachloralose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O	2452.0	Semi standard non polar	33892256
Alphachloralose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(C(O)CO)OC2OC(C(Cl)(Cl)Cl)OC21	2443.7	Semi standard non polar	33892256
Alphachloralose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O	2670.5	Semi standard non polar	33892256
Alphachloralose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C(C)(C)C	2686.9	Semi standard non polar	33892256
Alphachloralose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CO)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C(C)(C)C	2677.1	Semi standard non polar	33892256
Alphachloralose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O[Si](C)(C)C(C)(C)C	2855.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0m2c-9410000000-b84f9122f62edd1856f3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (3 TMS) - 70eV, Positive	splash10-00b9-4429200000-03a6938045077c7cf7a0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alphachloralose GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - Alphachloralose 10V, Positive-QTOF	splash10-066r-1948000000-a381285adf2c0594ee8b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphachloralose 20V, Positive-QTOF	splash10-03dl-2910000000-d4e2b8f130764d6d6cf7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphachloralose 40V, Positive-QTOF	splash10-066r-8900000000-99b4524ed900383781af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphachloralose 10V, Negative-QTOF	splash10-0a4j-8289000000-8a7eb1f61146bcc03997	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphachloralose 20V, Negative-QTOF	splash10-0a4v-7392000000-26d1f20a7f2e0fe11c97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphachloralose 40V, Negative-QTOF	splash10-0007-9100000000-89cda4ce8629c6e27eff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphachloralose 10V, Positive-QTOF	splash10-0a4i-0009000000-dcd03ce4245d2addd45d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphachloralose 20V, Positive-QTOF	splash10-0a4i-0129000000-01d38cc63be971891071	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphachloralose 40V, Positive-QTOF	splash10-03di-9100000000-ba0a7933520376264504	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphachloralose 10V, Negative-QTOF	splash10-0a4i-0009000000-674b7a6f51c4b05a4e64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphachloralose 20V, Negative-QTOF	splash10-0a4i-7479000000-07a66209914424c07e8d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alphachloralose 40V, Negative-QTOF	splash10-0006-9551000000-8cc0f4f3e41870223e14	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

5414376

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chloralose

METLIN ID

Not Available

PubChem Compound

7057995

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

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

Showing metabocard for Alphachloralose (HMDB0031727)

MOL for HMDB0031727 (Alphachloralose)

3D MOL for HMDB0031727 (Alphachloralose)

3D SDF for HMDB0031727 (Alphachloralose)

3D-SDF for HMDB0031727 (Alphachloralose)

PDB for HMDB0031727 (Alphachloralose)

3D PDB for HMDB0031727 (Alphachloralose)

SMILES for HMDB0031727 (Alphachloralose)

INCHI for HMDB0031727 (Alphachloralose)

Structure for HMDB0031727 (Alphachloralose)

3D Structure for HMDB0031727 (Alphachloralose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra