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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-11 16:37:07 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240555

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rhamnitol

Description

Rhamnitol belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Rhamnitol exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Rhamnitol.

Structure

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


  Mrv0541 08131209402D          

 15 14  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  3 12  1  6  0  0  0
  4 13  1  6  0  0  0
  5 14  1  1  0  0  0
  6 15  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240555

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
SKCKOFZKJLZSFA-BXKVDMCESA-N

> <FORMULA>
C6H14O5

> <MOLECULAR_WEIGHT>
166.1724

> <EXACT_MASS>
166.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.247250503063896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.683108882

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.642051755496475

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69525446645461

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742106409022417

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
36.859899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol

> <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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4    7                                                       
CONECT    3    1    5    8   12                                             
CONECT    4    2    6    9   13                                             
CONECT    5    3    6   10   14                                             
CONECT    6    4    5   11   15                                             
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₁₄O₅

Average Molecular Weight

166.1724

Monoisotopic Molecular Weight

166.084123558

IUPAC Name

(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol

Traditional Name

(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO

InChI Identifier

InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1

InChI Key

SKCKOFZKJLZSFA-BXKVDMCESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Fatty alcohol
Fatty acyl
Secondary alcohol
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hexitol (CHEBI:45530 )

Ontology

Not Available

Apple (HMDB: HMDB0240555)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-2.7	ChemAxon
logS	0.46	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	36.86 m³·mol⁻¹	ChemAxon
Polarizability	16.25 Å³	ChemAxon
Number of Rings	0	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]+	140.012	30932474
DeepCCS	[M-H]-	137.642	30932474
DeepCCS	[M-2H]-	172.206	30932474
DeepCCS	[M+Na]+	146.449	30932474
AllCCS	[M+H]+	139.6	32859911
AllCCS	[M+H-H2O]+	135.7	32859911
AllCCS	[M+NH4]+	143.2	32859911
AllCCS	[M+Na]+	144.3	32859911
AllCCS	[M-H]-	131.0	32859911
AllCCS	[M+Na-2H]-	132.8	32859911
AllCCS	[M+HCOO]-	134.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rhamnitol	[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO	3164.5	Standard polar	33892256
Rhamnitol	[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO	1570.9	Standard non polar	33892256
Rhamnitol	[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO	1463.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rhamnitol,1TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H](O)CO	1537.2	Semi standard non polar	33892256
Rhamnitol,1TMS,isomer #2	C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CO	1500.4	Semi standard non polar	33892256
Rhamnitol,1TMS,isomer #3	C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CO	1503.2	Semi standard non polar	33892256
Rhamnitol,1TMS,isomer #4	C[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)O[Si](C)(C)C	1508.2	Semi standard non polar	33892256
Rhamnitol,1TMS,isomer #5	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO[Si](C)(C)C	1555.3	Semi standard non polar	33892256
Rhamnitol,2TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CO	1585.7	Semi standard non polar	33892256
Rhamnitol,2TMS,isomer #10	C[C@H](O)[C@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1593.2	Semi standard non polar	33892256
Rhamnitol,2TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CO	1586.1	Semi standard non polar	33892256
Rhamnitol,2TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](CO)O[Si](C)(C)C	1609.4	Semi standard non polar	33892256
Rhamnitol,2TMS,isomer #4	C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H](O)CO[Si](C)(C)C	1633.4	Semi standard non polar	33892256
Rhamnitol,2TMS,isomer #5	C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CO	1558.9	Semi standard non polar	33892256
Rhamnitol,2TMS,isomer #6	C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)O[Si](C)(C)C	1588.8	Semi standard non polar	33892256
Rhamnitol,2TMS,isomer #7	C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CO[Si](C)(C)C	1603.0	Semi standard non polar	33892256
Rhamnitol,2TMS,isomer #8	C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	1562.5	Semi standard non polar	33892256
Rhamnitol,2TMS,isomer #9	C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	1585.8	Semi standard non polar	33892256
Rhamnitol,3TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CO	1664.0	Semi standard non polar	33892256
Rhamnitol,3TMS,isomer #10	C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1652.2	Semi standard non polar	33892256
Rhamnitol,3TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO)O[Si](C)(C)C	1683.1	Semi standard non polar	33892256
Rhamnitol,3TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)CO[Si](C)(C)C	1691.9	Semi standard non polar	33892256
Rhamnitol,3TMS,isomer #4	C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	1666.9	Semi standard non polar	33892256
Rhamnitol,3TMS,isomer #5	C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	1682.0	Semi standard non polar	33892256
Rhamnitol,3TMS,isomer #6	C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1687.4	Semi standard non polar	33892256
Rhamnitol,3TMS,isomer #7	C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	1646.6	Semi standard non polar	33892256
Rhamnitol,3TMS,isomer #8	C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	1658.1	Semi standard non polar	33892256
Rhamnitol,3TMS,isomer #9	C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1667.7	Semi standard non polar	33892256
Rhamnitol,4TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	1713.3	Semi standard non polar	33892256
Rhamnitol,4TMS,isomer #2	C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	1711.7	Semi standard non polar	33892256
Rhamnitol,4TMS,isomer #3	C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1729.1	Semi standard non polar	33892256
Rhamnitol,4TMS,isomer #4	C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1721.2	Semi standard non polar	33892256
Rhamnitol,4TMS,isomer #5	C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1692.2	Semi standard non polar	33892256
Rhamnitol,5TMS,isomer #1	C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1796.1	Semi standard non polar	33892256
Rhamnitol,1TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H](O)CO	1792.5	Semi standard non polar	33892256
Rhamnitol,1TBDMS,isomer #2	C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)CO	1756.5	Semi standard non polar	33892256
Rhamnitol,1TBDMS,isomer #3	C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	1747.3	Semi standard non polar	33892256
Rhamnitol,1TBDMS,isomer #4	C[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C	1758.5	Semi standard non polar	33892256
Rhamnitol,1TBDMS,isomer #5	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C	1795.1	Semi standard non polar	33892256
Rhamnitol,2TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)CO	2052.8	Semi standard non polar	33892256
Rhamnitol,2TBDMS,isomer #10	C[C@H](O)[C@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2051.5	Semi standard non polar	33892256
Rhamnitol,2TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2052.1	Semi standard non polar	33892256
Rhamnitol,2TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2063.5	Semi standard non polar	33892256
Rhamnitol,2TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2082.8	Semi standard non polar	33892256
Rhamnitol,2TBDMS,isomer #5	C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2046.0	Semi standard non polar	33892256
Rhamnitol,2TBDMS,isomer #6	C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2055.2	Semi standard non polar	33892256
Rhamnitol,2TBDMS,isomer #7	C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2064.7	Semi standard non polar	33892256
Rhamnitol,2TBDMS,isomer #8	C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	2039.9	Semi standard non polar	33892256
Rhamnitol,2TBDMS,isomer #9	C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2042.4	Semi standard non polar	33892256
Rhamnitol,3TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2338.2	Semi standard non polar	33892256
Rhamnitol,3TBDMS,isomer #10	C[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2317.0	Semi standard non polar	33892256
Rhamnitol,3TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2352.9	Semi standard non polar	33892256
Rhamnitol,3TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2364.6	Semi standard non polar	33892256
Rhamnitol,3TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	2346.7	Semi standard non polar	33892256
Rhamnitol,3TBDMS,isomer #5	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2359.0	Semi standard non polar	33892256
Rhamnitol,3TBDMS,isomer #6	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2353.4	Semi standard non polar	33892256
Rhamnitol,3TBDMS,isomer #7	C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	2350.4	Semi standard non polar	33892256
Rhamnitol,3TBDMS,isomer #8	C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2347.0	Semi standard non polar	33892256
Rhamnitol,3TBDMS,isomer #9	C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2348.7	Semi standard non polar	33892256
Rhamnitol,4TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	2581.9	Semi standard non polar	33892256
Rhamnitol,4TBDMS,isomer #2	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2588.8	Semi standard non polar	33892256
Rhamnitol,4TBDMS,isomer #3	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2581.8	Semi standard non polar	33892256
Rhamnitol,4TBDMS,isomer #4	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2572.1	Semi standard non polar	33892256
Rhamnitol,4TBDMS,isomer #5	C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2569.1	Semi standard non polar	33892256
Rhamnitol,5TBDMS,isomer #1	C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2817.7	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 - Rhamnitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i4-9200000000-3a42655db4c6b3b25ee1	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhamnitol 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 - Rhamnitol 10V, Positive-QTOF	splash10-014j-2900000000-463f4e1f1d486497d560	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnitol 20V, Positive-QTOF	splash10-03di-9200000000-fb9f300d77597175c3df	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnitol 40V, Positive-QTOF	splash10-0c34-9100000000-6cc0dec25147f2b648c4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnitol 10V, Negative-QTOF	splash10-0q4u-9600000000-e7f8dfef9f48d5a5b4eb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnitol 20V, Negative-QTOF	splash10-0abi-9100000000-bd90159018ee17a9dd11	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnitol 40V, Negative-QTOF	splash10-0a4l-9000000000-dfa74e5cf5a1e54779df	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnitol 10V, Negative-QTOF	splash10-0a4i-9100000000-63d1691aca3580be7090	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnitol 20V, Negative-QTOF	splash10-0a4i-9000000000-a19de9ed1d1597de3196	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnitol 40V, Negative-QTOF	splash10-052f-9000000000-47be8d90f154e19b8262	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnitol 10V, Positive-QTOF	splash10-001i-3900000000-6ef483fe0c4e1248427d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnitol 20V, Positive-QTOF	splash10-06r6-9000000000-a4f6fa49e19d8bd6c579	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhamnitol 40V, Positive-QTOF	splash10-0005-9000000000-868418a234f8b5d59b58	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

DB02399

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093752

KNApSAcK ID

Not Available

Chemspider ID

392801

KEGG Compound ID

Not Available

BioCyc ID

CPD0-1114

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

445052

PDB ID

RNT

ChEBI ID

45530

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 Rhamnitol (HMDB0240555)

MOL for HMDB0240555 (Rhamnitol)

3D MOL for HMDB0240555 (Rhamnitol)

3D SDF for HMDB0240555 (Rhamnitol)

3D-SDF for HMDB0240555 (Rhamnitol)

PDB for HMDB0240555 (Rhamnitol)

3D PDB for HMDB0240555 (Rhamnitol)

SMILES for HMDB0240555 (Rhamnitol)

INCHI for HMDB0240555 (Rhamnitol)

Structure for HMDB0240555 (Rhamnitol)

3D Structure for HMDB0240555 (Rhamnitol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra