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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:20 UTC

Update Date

2023-02-21 17:20:33 UTC

HMDB ID

HMDB0031449

Secondary Accession Numbers

HMDB31449

Metabolite Identification

Common Name

Sequoyitol

Description

Sequoyitol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Sequoyitol has been detected, but not quantified in, ginkgo nuts (Ginkgo biloba) and soy beans (Glycine max). This could make sequoyitol a potential biomarker for the consumption of these foods. Sequoyitol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Sequoyitol.

Structure

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

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      19.472 -17.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.708 -16.161   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.012 -17.499   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.707 -18.814   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.484 -14.822   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.190 -16.156   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      21.783 -16.180   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.695 -18.680   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.019 -14.842   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.738 -13.499   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.305 -16.190   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      21.788 -13.532   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.472 -20.150   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1   13                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11    9                                                  
CONECT    8    3                                                            
CONECT    9    5   12    7                                                  
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0031449
HETATM    1  C1  UNL     1       2.848  -0.483  -0.734  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.463  -0.426  -0.743  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.980   0.069   0.462  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.078  -0.914   1.147  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.134  -0.592   2.466  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.203  -1.137   0.377  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.855  -1.885  -0.763  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.863   0.116  -0.074  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.806  -0.217  -1.056  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.931   1.125  -0.684  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.564   0.758  -1.969  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.280   1.376   0.155  1.00  0.00           C  
HETATM   13  O6  UNL     1      -0.021   2.007   1.349  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.214   0.554  -0.573  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.231  -1.076   0.121  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.177  -0.836  -1.714  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.821   0.302   1.149  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.616  -1.903   1.138  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.967  -0.107   2.650  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.914  -1.713   0.989  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.799  -2.843  -0.536  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.420   0.631   0.738  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.499  -0.975  -1.617  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.489   2.092  -0.759  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.247   1.233  -2.268  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.998   1.993  -0.417  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.490   2.855   1.165  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4   12   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

Value	Source
(1R,2S,3R,4R,5S,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentol	ChEBI
5-O-Methyl-myo-inositol	ChEBI
1D-5-O-Methyl-myo-inositol	Kegg
Sequoyitol	ChEBI

Chemical Formula

C₇H₁₄O₆

Average Molecular Weight

194.1825

Monoisotopic Molecular Weight

194.07903818

IUPAC Name

(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol

Traditional Name

sequoyitol

CAS Registry Number

523-92-2

SMILES

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

InChI Identifier

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

InChI Key

DSCFFEYYQKSRSV-GWJPIIGYSA-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
Cyclitol or derivatives
Cyclic alcohol
Polyol
Ether
Dialkyl ether
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

methyl myo-inositols (CHEBI:15975 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031449)
Cytoplasm (HMDB: HMDB0031449)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031449)

Source

Endogenous

Endogenous (HMDB: HMDB0031449)

Plant

Plant (HMDB: HMDB0031449)
Glycine Max (HMDB: HMDB0031449)

Exogenous

Food

Food (HMDB: HMDB0031449)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Exogenous (HMDB: HMDB0031449)

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	317.20 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.740 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	544 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-3.1	ChemAxon
logS	0.45	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.53 m³·mol⁻¹	ChemAxon
Polarizability	17.99 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
DarkChem	[M+H]+	145.609	31661259
DarkChem	[M-H]-	140.716	31661259
DeepCCS	[M+H]+	149.212	30932474
DeepCCS	[M-H]-	146.816	30932474
DeepCCS	[M-2H]-	181.578	30932474
DeepCCS	[M+Na]+	155.946	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	137.1	32859911
AllCCS	[M+Na-2H]-	137.9	32859911
AllCCS	[M+HCOO]-	139.0	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. Predicted by Afia on May 17, 2022.	0.59 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1162 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.14 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	263.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	803.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	300.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	37.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	285.2 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	241.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	600.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	614.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	58.9 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	887.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	187.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	651.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	372.9 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	305.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sequoyitol	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	3452.0	Standard polar	33892256
Sequoyitol	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	2055.4	Standard non polar	33892256
Sequoyitol	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	1792.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sequoyitol,1TMS,isomer #1	CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	1573.5	Semi standard non polar	33892256
Sequoyitol,1TMS,isomer #2	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1582.5	Semi standard non polar	33892256
Sequoyitol,1TMS,isomer #3	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1585.9	Semi standard non polar	33892256
Sequoyitol,1TMS,isomer #4	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1582.5	Semi standard non polar	33892256
Sequoyitol,1TMS,isomer #5	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1573.5	Semi standard non polar	33892256
Sequoyitol,2TMS,isomer #1	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1645.7	Semi standard non polar	33892256
Sequoyitol,2TMS,isomer #10	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1645.7	Semi standard non polar	33892256
Sequoyitol,2TMS,isomer #2	CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1671.5	Semi standard non polar	33892256
Sequoyitol,2TMS,isomer #3	CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	1664.2	Semi standard non polar	33892256
Sequoyitol,2TMS,isomer #4	CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1650.3	Semi standard non polar	33892256
Sequoyitol,2TMS,isomer #5	CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1664.2	Semi standard non polar	33892256
Sequoyitol,2TMS,isomer #6	CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1688.6	Semi standard non polar	33892256
Sequoyitol,2TMS,isomer #7	CO[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1663.3	Semi standard non polar	33892256
Sequoyitol,2TMS,isomer #8	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1663.3	Semi standard non polar	33892256
Sequoyitol,2TMS,isomer #9	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1671.5	Semi standard non polar	33892256
Sequoyitol,3TMS,isomer #1	CO[C@H]1[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	1713.8	Semi standard non polar	33892256
Sequoyitol,3TMS,isomer #10	CO[C@@H]1[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	1715.3	Semi standard non polar	33892256
Sequoyitol,3TMS,isomer #2	CO[C@H]1[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	1755.1	Semi standard non polar	33892256
Sequoyitol,3TMS,isomer #3	CO[C@H]1[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	1715.3	Semi standard non polar	33892256
Sequoyitol,3TMS,isomer #4	CO[C@@H]1[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	1764.1	Semi standard non polar	33892256
Sequoyitol,3TMS,isomer #5	CO[C@@H]1[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	1770.2	Semi standard non polar	33892256
Sequoyitol,3TMS,isomer #6	CO[C@H]1[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	1713.8	Semi standard non polar	33892256
Sequoyitol,3TMS,isomer #7	CO[C@H]1[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	1755.1	Semi standard non polar	33892256
Sequoyitol,3TMS,isomer #8	CO[C@@H]1[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	1764.1	Semi standard non polar	33892256
Sequoyitol,3TMS,isomer #9	CO[C@H]1[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	1751.1	Semi standard non polar	33892256
Sequoyitol,4TMS,isomer #1	CO[C@H]1[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	1835.9	Semi standard non polar	33892256
Sequoyitol,4TMS,isomer #2	CO[C@H]1[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	1843.2	Semi standard non polar	33892256
Sequoyitol,4TMS,isomer #3	CO[C@H]1[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	1841.6	Semi standard non polar	33892256
Sequoyitol,4TMS,isomer #4	CO[C@@H]1[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	1843.2	Semi standard non polar	33892256
Sequoyitol,4TMS,isomer #5	CO[C@H]1[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	1841.6	Semi standard non polar	33892256
Sequoyitol,5TMS,isomer #1	CO[C@H]1[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	1927.3	Semi standard non polar	33892256
Sequoyitol,1TBDMS,isomer #1	CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	1836.1	Semi standard non polar	33892256
Sequoyitol,1TBDMS,isomer #2	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	1852.7	Semi standard non polar	33892256
Sequoyitol,1TBDMS,isomer #3	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	1863.7	Semi standard non polar	33892256
Sequoyitol,1TBDMS,isomer #4	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	1852.7	Semi standard non polar	33892256
Sequoyitol,1TBDMS,isomer #5	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	1836.1	Semi standard non polar	33892256
Sequoyitol,2TBDMS,isomer #1	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2128.4	Semi standard non polar	33892256
Sequoyitol,2TBDMS,isomer #10	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2128.4	Semi standard non polar	33892256
Sequoyitol,2TBDMS,isomer #2	CO[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@H](O)[C@H]1O	2158.5	Semi standard non polar	33892256
Sequoyitol,2TBDMS,isomer #3	CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2162.8	Semi standard non polar	33892256
Sequoyitol,2TBDMS,isomer #4	CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2133.3	Semi standard non polar	33892256
Sequoyitol,2TBDMS,isomer #5	CO[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@@H]1O	2162.8	Semi standard non polar	33892256
Sequoyitol,2TBDMS,isomer #6	CO[C@H]1[C@H](O)[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]1O	2157.8	Semi standard non polar	33892256
Sequoyitol,2TBDMS,isomer #7	CO[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@H]1O	2151.0	Semi standard non polar	33892256
Sequoyitol,2TBDMS,isomer #8	CO[C@@H]1[C@@H](O)[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]1O	2151.0	Semi standard non polar	33892256
Sequoyitol,2TBDMS,isomer #9	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2158.5	Semi standard non polar	33892256
Sequoyitol,3TBDMS,isomer #1	CO[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@@H]1O[Si](C)(C)C(C)(C)C	2406.2	Semi standard non polar	33892256
Sequoyitol,3TBDMS,isomer #10	CO[C@@H]1[C@@H](O)[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]1O[Si](C)(C)C(C)(C)C	2400.5	Semi standard non polar	33892256
Sequoyitol,3TBDMS,isomer #2	CO[C@H]1[C@H](O)[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]1O[Si](C)(C)C(C)(C)C	2426.3	Semi standard non polar	33892256
Sequoyitol,3TBDMS,isomer #3	CO[C@H]1[C@H](O)[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]1O[Si](C)(C)C(C)(C)C	2400.5	Semi standard non polar	33892256
Sequoyitol,3TBDMS,isomer #4	CO[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@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2433.7	Semi standard non polar	33892256
Sequoyitol,3TBDMS,isomer #5	CO[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@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2430.4	Semi standard non polar	33892256
Sequoyitol,3TBDMS,isomer #6	CO[C@H]1[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)[C@@H]1O[Si](C)(C)C(C)(C)C	2406.2	Semi standard non polar	33892256
Sequoyitol,3TBDMS,isomer #7	CO[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H]1O	2426.3	Semi standard non polar	33892256
Sequoyitol,3TBDMS,isomer #8	CO[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@H]1O[Si](C)(C)C(C)(C)C	2433.7	Semi standard non polar	33892256
Sequoyitol,3TBDMS,isomer #9	CO[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[Si](C)(C)C(C)(C)C)[C@@H]1O	2426.6	Semi standard non polar	33892256
Sequoyitol,4TBDMS,isomer #1	CO[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2635.2	Semi standard non polar	33892256
Sequoyitol,4TBDMS,isomer #2	CO[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@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2644.8	Semi standard non polar	33892256
Sequoyitol,4TBDMS,isomer #3	CO[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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2639.6	Semi standard non polar	33892256
Sequoyitol,4TBDMS,isomer #4	CO[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@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2644.8	Semi standard non polar	33892256
Sequoyitol,4TBDMS,isomer #5	CO[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H]1O	2639.6	Semi standard non polar	33892256
Sequoyitol,5TBDMS,isomer #1	CO[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2880.9	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 - Sequoyitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h7i-4900000000-a49a1a34000c6d029ba2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sequoyitol GC-MS (5 TMS) - 70eV, Positive	splash10-009m-7131590000-80d056ae2a5ea151f252	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sequoyitol 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 - Sequoyitol 10V, Positive-QTOF	splash10-0002-0900000000-bb4d2ecdce0dc04b10af	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sequoyitol 20V, Positive-QTOF	splash10-0002-0900000000-49945a3e6e17b3711a45	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sequoyitol 40V, Positive-QTOF	splash10-05di-7900000000-0e8b87d7385a80fa9e17	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sequoyitol 10V, Negative-QTOF	splash10-0006-0900000000-93626cc17042696dcb3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sequoyitol 20V, Negative-QTOF	splash10-0006-1900000000-87660e9bdc5010035071	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sequoyitol 40V, Negative-QTOF	splash10-05dr-9500000000-eaebcb725f72fdacd030	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sequoyitol 10V, Negative-QTOF	splash10-0006-1900000000-dfb1192d6d428bf6c900	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sequoyitol 20V, Negative-QTOF	splash10-052f-9700000000-9adb95852c0c7a246d64	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sequoyitol 40V, Negative-QTOF	splash10-0ab9-9000000000-642c074f310761984511	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sequoyitol 10V, Positive-QTOF	splash10-0002-0900000000-b2d0614c4acc67892c33	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sequoyitol 20V, Positive-QTOF	splash10-0002-1900000000-a87d8e09ecc6861cfb0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sequoyitol 40V, Positive-QTOF	splash10-000g-9000000000-9a20e62be6b376adb20f	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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

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

15975

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1589041

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .

Showing metabocard for Sequoyitol (HMDB0031449)

MOL for HMDB0031449 (Sequoyitol)

3D MOL for HMDB0031449 (Sequoyitol)

3D SDF for HMDB0031449 (Sequoyitol)

3D-SDF for HMDB0031449 (Sequoyitol)

PDB for HMDB0031449 (Sequoyitol)

3D PDB for HMDB0031449 (Sequoyitol)

SMILES for HMDB0031449 (Sequoyitol)

INCHI for HMDB0031449 (Sequoyitol)

Structure for HMDB0031449 (Sequoyitol)

3D Structure for HMDB0031449 (Sequoyitol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra