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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:35:23 UTC

Update Date

2023-02-21 17:23:38 UTC

HMDB ID

HMDB0033816

Secondary Accession Numbers

HMDB33816

Metabolite Identification

Common Name

Mytilitol

Description

Mytilitol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Mytilitol has been detected, but not quantified in, mollusks. This could make mytilitol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mytilitol.

Structure

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

  Mrv0541 02241216212D          

 13 13  0  0  0  0            999 V2000
   -1.8304   -0.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6554   -0.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0680    0.0221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6555    0.7366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8305    0.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4180    0.0221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4179   -1.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    1.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    1.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -1.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  6  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  4 13  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0033816

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-7(13)5(11)3(9)2(8)4(10)6(7)12/h2-6,8-13H,1H3/t2-,3-,4+,5+,6-,7-

> <INCHI_KEY>
AJGYLNFUYLRZFR-VQPJZGIOSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.859926495229107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,2R,3S,4s,5R,6S)-1-methylcyclohexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-3.5014329836666667

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.834529439464298

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209454292579064

> <JCHEM_PKA_STRONGEST_BASIC>
-3.646228820237666

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
40.413199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,2R,3S,4s,5R,6S)-1-methylcyclohexane-1,2,3,4,5,6-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.417  -1.292   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.957  -1.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.727   0.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.957   1.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.417   1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.647   0.041   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.647  -2.626   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.107   0.041   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.647   2.709   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.727   2.709   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -7.267   0.041   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.727  -2.626   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.187   2.709   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10   13                                             
CONECT    5    4    6    9                                                  
CONECT    6    5    1    8                                                  
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    2                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0033816
HETATM    1  C1  UNL     1      -2.561   0.153  -0.069  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.099  -0.009   0.206  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.985  -0.587   1.489  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.418  -0.943  -0.758  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.337  -0.407  -2.037  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.953  -1.283  -0.242  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.927  -2.471   0.489  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.565  -0.200   0.587  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.960  -0.293   0.506  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.114   1.149   0.056  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.761   2.139   0.794  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.368   1.305   0.256  1.00  0.00           C  
HETATM   13  O6  UNL     1      -0.872   2.227  -0.673  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.807   1.240   0.013  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.876  -0.269  -1.046  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.207  -0.337   0.716  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.302  -1.502   1.398  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.042  -1.856  -0.831  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.119  -1.090  -2.602  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.611  -1.431  -1.141  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.268  -2.366   1.404  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.326  -0.291   1.678  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.252  -0.105  -0.398  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.344   1.188  -1.016  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.189   2.496   1.526  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.529   1.747   1.262  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.987   1.796  -1.566  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   12
CONECT    3   17
CONECT    4    5    6   18
CONECT    5   19
CONECT    6    7    8   20
CONECT    7   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   12   24
CONECT   11   25
CONECT   12   13   26
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₇H₁₄O₆

Average Molecular Weight

194.1825

Monoisotopic Molecular Weight

194.07903818

IUPAC Name

(1r,2R,3S,4s,5R,6S)-1-methylcyclohexane-1,2,3,4,5,6-hexol

Traditional Name

(1r,2R,3S,4s,5R,6S)-1-methylcyclohexane-1,2,3,4,5,6-hexol

CAS Registry Number

564-92-1

SMILES

C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C7H14O6/c1-7(13)5(11)3(9)2(8)4(10)6(7)12/h2-6,8-13H,1H3/t2-,3-,4+,5+,6-,7-

InChI Key

AJGYLNFUYLRZFR-VQPJZGIOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexanol
Sugar alcohol
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Polyol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033816)
Cytoplasm (HMDB: HMDB0033816)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033816)

Source

Exogenous

Exogenous (HMDB: HMDB0033816)

Food

Food (HMDB: HMDB0033816)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Endogenous

Animal

Animal (HMDB: HMDB0033816)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033816)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	266 - 268 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.3 mg/mL at 24 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	599 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.5	ChemAxon
logS	0.49	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	40.41 m³·mol⁻¹	ChemAxon
Polarizability	17.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	142.508	31661259
DarkChem	[M-H]-	139.108	31661259
DeepCCS	[M+H]+	145.184	30932474
DeepCCS	[M-H]-	142.788	30932474
DeepCCS	[M-2H]-	177.302	30932474
DeepCCS	[M+Na]+	151.636	30932474
AllCCS	[M+H]+	144.2	32859911
AllCCS	[M+H-H2O]+	140.2	32859911
AllCCS	[M+NH4]+	147.9	32859911
AllCCS	[M+Na]+	149.0	32859911
AllCCS	[M-H]-	135.3	32859911
AllCCS	[M+Na-2H]-	136.1	32859911
AllCCS	[M+HCOO]-	137.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mytilitol	C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	3518.4	Standard polar	33892256
Mytilitol	C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	1828.4	Standard non polar	33892256
Mytilitol	C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	1900.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mytilitol,1TMS,isomer #1	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	1799.8	Semi standard non polar	33892256
Mytilitol,1TMS,isomer #2	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	1818.6	Semi standard non polar	33892256
Mytilitol,1TMS,isomer #3	C[C@@]1(O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	1751.0	Semi standard non polar	33892256
Mytilitol,1TMS,isomer #4	C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1736.8	Semi standard non polar	33892256
Mytilitol,1TMS,isomer #5	C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1751.0	Semi standard non polar	33892256
Mytilitol,1TMS,isomer #6	C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1818.6	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #1	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	1760.4	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #10	C[C@@]1(O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1698.9	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #11	C[C@@]1(O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1704.4	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #12	C[C@@]1(O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1757.1	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #13	C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1698.9	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #14	C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1748.7	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #15	C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1719.6	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #2	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	1757.4	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #3	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1781.0	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #4	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1757.4	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #5	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1760.4	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #6	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	1719.6	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #7	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1748.7	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #8	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1757.1	Semi standard non polar	33892256
Mytilitol,2TMS,isomer #9	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1760.8	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #1	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	1790.5	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #10	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1790.5	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #11	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1734.5	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #12	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1776.7	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #13	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1758.6	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #14	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1768.0	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #15	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1791.6	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #16	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1758.6	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #17	C[C@@]1(O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1750.1	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #18	C[C@@]1(O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1768.0	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #19	C[C@@]1(O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1776.7	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #2	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1819.6	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #20	C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1734.5	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #3	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1812.4	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #4	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1817.6	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #5	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1815.7	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #6	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1832.7	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #7	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1812.4	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #8	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1815.7	Semi standard non polar	33892256
Mytilitol,3TMS,isomer #9	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1819.6	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #1	C[C@@]1(O[Si](C)(C)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)[C@H]1O	1861.7	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #10	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1861.7	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #11	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1829.9	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #12	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1851.9	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #13	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1854.5	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #14	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1851.9	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #15	C[C@@]1(O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1829.9	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #2	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1896.9	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #3	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1858.3	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #4	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1886.4	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #5	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1887.2	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #6	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1858.3	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #7	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1875.5	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #8	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1886.4	Semi standard non polar	33892256
Mytilitol,4TMS,isomer #9	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1896.9	Semi standard non polar	33892256
Mytilitol,5TMS,isomer #1	C[C@@]1(O[Si](C)(C)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[Si](C)(C)C)[C@H]1O	1978.8	Semi standard non polar	33892256
Mytilitol,5TMS,isomer #2	C[C@@]1(O[Si](C)(C)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)[C@H]1O[Si](C)(C)C	1981.4	Semi standard non polar	33892256
Mytilitol,5TMS,isomer #3	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2002.7	Semi standard non polar	33892256
Mytilitol,5TMS,isomer #4	C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1981.4	Semi standard non polar	33892256
Mytilitol,5TMS,isomer #5	C[C@@]1(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1978.8	Semi standard non polar	33892256
Mytilitol,5TMS,isomer #6	C[C@@]1(O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1944.9	Semi standard non polar	33892256
Mytilitol,6TMS,isomer #1	C[C@@]1(O[Si](C)(C)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[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2080.6	Semi standard non polar	33892256
Mytilitol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]1(C)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	2076.1	Semi standard non polar	33892256
Mytilitol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@]1(C)O	2063.1	Semi standard non polar	33892256
Mytilitol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@](C)(O)[C@H]1O	2015.4	Semi standard non polar	33892256
Mytilitol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@](C)(O)[C@H](O)[C@H]1O	1998.5	Semi standard non polar	33892256
Mytilitol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@](C)(O)[C@@H]1O	2015.4	Semi standard non polar	33892256
Mytilitol,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@]1(C)O	2063.1	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@]1(C)O[Si](C)(C)C(C)(C)C	2223.6	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@](C)(O)[C@H]1O	2162.6	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(O)[C@@H]1O	2185.2	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1O	2243.8	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@](C)(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2220.8	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@](C)(O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2162.6	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@](C)(O)[C@@H]1O[Si](C)(C)C(C)(C)C	2201.3	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1O	2223.4	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2250.4	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1O	2223.4	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@]1(C)O[Si](C)(C)C(C)(C)C	2223.6	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@]1(C)O	2201.3	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@H](O)[C@H]1O	2220.8	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@H]1O	2243.8	Semi standard non polar	33892256
Mytilitol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O	2232.0	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@]1(C)O[Si](C)(C)C(C)(C)C	2467.7	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2467.7	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@H](O)[C@H]1O	2456.2	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@H]1O	2496.9	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O	2511.3	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2530.2	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[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)[C@]1(C)O	2496.3	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@H]1O[Si](C)(C)C(C)(C)C	2511.3	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](C)(O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2415.3	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2496.3	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(O)[C@@H]1O[Si](C)(C)C(C)(C)C	2496.9	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2501.7	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@](C)(O)[C@@H]1O[Si](C)(C)C(C)(C)C	2456.2	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1O	2500.0	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O[Si](C)(C)C(C)(C)C	2480.6	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1O	2489.7	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1O	2519.0	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1O	2500.0	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2501.7	Semi standard non polar	33892256
Mytilitol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2489.7	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2715.0	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2715.0	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2726.3	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2702.6	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@H]1O[Si](C)(C)C(C)(C)C	2740.8	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@H]1O[Si](C)(C)C(C)(C)C	2726.3	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](C)(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2702.6	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1O	2742.3	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O[Si](C)(C)C(C)(C)C	2726.5	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2742.0	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[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)[C@]1(C)O[Si](C)(C)C(C)(C)C	2743.5	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2726.5	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2723.8	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2743.5	Semi standard non polar	33892256
Mytilitol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2742.3	Semi standard non polar	33892256
Mytilitol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2938.3	Semi standard non polar	33892256
Mytilitol,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2940.4	Semi standard non polar	33892256
Mytilitol,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2947.7	Semi standard non polar	33892256
Mytilitol,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2938.3	Semi standard non polar	33892256
Mytilitol,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@](C)(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]1O[Si](C)(C)C(C)(C)C	2940.4	Semi standard non polar	33892256
Mytilitol,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2941.2	Semi standard non polar	33892256
Mytilitol,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3183.6	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 - Mytilitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6900000000-5d76f0e71e975b6a9cef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytilitol GC-MS (6 TMS) - 70eV, Positive	splash10-03di-2000049000-5bae0ac6848ca0df5e68	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mytilitol 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 - Mytilitol 10V, Positive-QTOF	splash10-0002-0900000000-3397c22b30610ad35b5a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilitol 20V, Positive-QTOF	splash10-0002-0900000000-16efcc58db6950d99526	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilitol 40V, Positive-QTOF	splash10-0a6r-7900000000-6cf4320f9a5f7e24d9ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilitol 10V, Negative-QTOF	splash10-0006-0900000000-e5ee0082c04b13048a69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilitol 20V, Negative-QTOF	splash10-0006-2900000000-c667c29496e54be4f6b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilitol 40V, Negative-QTOF	splash10-0adi-9400000000-b5afaf6cc3e03188309e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilitol 10V, Positive-QTOF	splash10-0002-0900000000-168f7d3ac6ac60a9ea81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilitol 20V, Positive-QTOF	splash10-01ot-9400000000-2c894f9a824683532b6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilitol 40V, Positive-QTOF	splash10-01ot-9000000000-66b33d73f72dabc96089	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilitol 10V, Negative-QTOF	splash10-0006-0900000000-6bd075dc1022be20bbd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilitol 20V, Negative-QTOF	splash10-05fu-9400000000-c11e77087bb9b22ccdbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mytilitol 40V, Negative-QTOF	splash10-0a4i-9000000000-f98f327010fddde46ee4	2021-09-22	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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB011979

KNApSAcK ID

Not Available

Chemspider ID

30777033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Mytilitol (HMDB0033816)

MOL for HMDB0033816 (Mytilitol)

3D MOL for HMDB0033816 (Mytilitol)

3D SDF for HMDB0033816 (Mytilitol)

3D-SDF for HMDB0033816 (Mytilitol)

PDB for HMDB0033816 (Mytilitol)

3D PDB for HMDB0033816 (Mytilitol)

SMILES for HMDB0033816 (Mytilitol)

INCHI for HMDB0033816 (Mytilitol)

Structure for HMDB0033816 (Mytilitol)

3D Structure for HMDB0033816 (Mytilitol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra