Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:02:26 UTC
Update Date2022-03-07 02:56:59 UTC
HMDB IDHMDB0041362
Secondary Accession Numbers
  • HMDB41362
Metabolite Identification
Common NameAnnohexocin
DescriptionAnnohexocin belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Annohexocin.
Structure
Data?1563863655
SynonymsNot Available
Chemical FormulaC35H64O9
Average Molecular Weight628.8773
Monoisotopic Molecular Weight628.455033646
IUPAC Name5-methyl-3-{2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one
Traditional Name5-methyl-3-{2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5H-furan-2-one
CAS Registry Number167696-97-1
SMILES
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O
InChI Identifier
InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-16-31(40)33-19-20-34(44-33)32(41)18-17-29(38)24-30(39)23-28(37)15-13-14-27(36)22-26-21-25(2)43-35(26)42/h21,25,27-34,36-41H,3-20,22-24H2,1-2H3
InChI KeyUAKTZILOYPPNCD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentAnnonaceous acetogenins
Alternative Parents
Substituents
  • Annonaceae acetogenin skeleton
  • Long chain fatty alcohol
  • 2-furanone
  • Dihydrofuran
  • Tetrahydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Polyol
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.02 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0088 g/LALOGPS
logP4.05ALOGPS
logP4.79ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity172.6 m³·mol⁻¹ChemAxon
Polarizability76.07 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+252.09831661259
DarkChem[M-H]-248.25431661259
DeepCCS[M+H]+258.75930932474
DeepCCS[M-H]-256.36330932474
DeepCCS[M-2H]-289.24730932474
DeepCCS[M+Na]+264.67130932474
AllCCS[M+H]+272.332859911
AllCCS[M+H-H2O]+271.332859911
AllCCS[M+NH4]+273.232859911
AllCCS[M+Na]+273.532859911
AllCCS[M-H]-243.232859911
AllCCS[M+Na-2H]-247.732859911
AllCCS[M+HCOO]-252.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AnnohexocinCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O4469.7Standard polar33892256
AnnohexocinCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O3077.8Standard non polar33892256
AnnohexocinCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O4860.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Annohexocin,1TMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O15074.2Semi standard non polar33892256
Annohexocin,1TMS,isomer #2CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15076.8Semi standard non polar33892256
Annohexocin,1TMS,isomer #3CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15055.4Semi standard non polar33892256
Annohexocin,1TMS,isomer #4CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15027.7Semi standard non polar33892256
Annohexocin,1TMS,isomer #5CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15046.4Semi standard non polar33892256
Annohexocin,1TMS,isomer #6CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O15051.3Semi standard non polar33892256
Annohexocin,2TMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15054.8Semi standard non polar33892256
Annohexocin,2TMS,isomer #10CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14975.5Semi standard non polar33892256
Annohexocin,2TMS,isomer #11CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O15003.1Semi standard non polar33892256
Annohexocin,2TMS,isomer #12CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14993.5Semi standard non polar33892256
Annohexocin,2TMS,isomer #13CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14972.3Semi standard non polar33892256
Annohexocin,2TMS,isomer #14CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14974.3Semi standard non polar33892256
Annohexocin,2TMS,isomer #15CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14984.0Semi standard non polar33892256
Annohexocin,2TMS,isomer #2CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15014.5Semi standard non polar33892256
Annohexocin,2TMS,isomer #3CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O14990.9Semi standard non polar33892256
Annohexocin,2TMS,isomer #4CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O15009.9Semi standard non polar33892256
Annohexocin,2TMS,isomer #5CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O15027.2Semi standard non polar33892256
Annohexocin,2TMS,isomer #6CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O15013.8Semi standard non polar33892256
Annohexocin,2TMS,isomer #7CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14996.6Semi standard non polar33892256
Annohexocin,2TMS,isomer #8CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O15015.3Semi standard non polar33892256
Annohexocin,2TMS,isomer #9CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O15028.0Semi standard non polar33892256
Annohexocin,3TMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14952.5Semi standard non polar33892256
Annohexocin,3TMS,isomer #10CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14922.3Semi standard non polar33892256
Annohexocin,3TMS,isomer #11CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14906.3Semi standard non polar33892256
Annohexocin,3TMS,isomer #12CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14934.4Semi standard non polar33892256
Annohexocin,3TMS,isomer #13CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14933.7Semi standard non polar33892256
Annohexocin,3TMS,isomer #14CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14907.8Semi standard non polar33892256
Annohexocin,3TMS,isomer #15CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14911.7Semi standard non polar33892256
Annohexocin,3TMS,isomer #16CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14928.6Semi standard non polar33892256
Annohexocin,3TMS,isomer #17CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14913.7Semi standard non polar33892256
Annohexocin,3TMS,isomer #18CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14888.0Semi standard non polar33892256
Annohexocin,3TMS,isomer #19CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14906.0Semi standard non polar33892256
Annohexocin,3TMS,isomer #2CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14927.3Semi standard non polar33892256
Annohexocin,3TMS,isomer #20CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O14876.7Semi standard non polar33892256
Annohexocin,3TMS,isomer #3CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14956.1Semi standard non polar33892256
Annohexocin,3TMS,isomer #4CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14982.6Semi standard non polar33892256
Annohexocin,3TMS,isomer #5CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14901.8Semi standard non polar33892256
Annohexocin,3TMS,isomer #6CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14930.9Semi standard non polar33892256
Annohexocin,3TMS,isomer #7CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14931.8Semi standard non polar33892256
Annohexocin,3TMS,isomer #8CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14898.8Semi standard non polar33892256
Annohexocin,3TMS,isomer #9CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14904.1Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O15278.5Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #2CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15281.7Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #3CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15261.9Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #4CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15234.1Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #5CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15255.1Semi standard non polar33892256
Annohexocin,1TBDMS,isomer #6CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15271.7Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #1CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15456.4Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #10CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15396.5Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #11CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15428.6Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #12CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15427.5Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #13CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15394.2Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #14CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15409.0Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #15CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15420.2Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #2CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15425.4Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #3CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15407.3Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #4CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15422.5Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #5CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C(O)CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O15447.6Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #6CCCCCCCCCCCCC(O)C1CCC(C(CCC(CC(O)CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15425.9Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #7CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(CC(O)CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15409.8Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #8CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(CCCC(O)CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15425.4Semi standard non polar33892256
Annohexocin,2TBDMS,isomer #9CCCCCCCCCCCCC(O)C1CCC(C(CCC(O)CC(O)CC(O)CCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15450.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0400-0266916000-3bfd2b728ca1d8f9f4252017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annohexocin GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 10V, Positive-QTOFsplash10-01ox-0000097000-d7ad4d87f5c61bc28a092017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 20V, Positive-QTOFsplash10-03dl-1514291000-8c3daaa3262e9ea36beb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 40V, Positive-QTOFsplash10-03xu-3734590000-dd336fcdf3c5f827b44b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 10V, Negative-QTOFsplash10-056r-0111049000-d42a7cd7b64c0069a45f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 20V, Negative-QTOFsplash10-052b-9254344000-f3b7245ac76e9c67afdd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 40V, Negative-QTOFsplash10-052g-4393360000-cb40dc1e4201c855c0e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 10V, Negative-QTOFsplash10-004i-0010109000-e07ab174a3b0e4bfa7412021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 20V, Negative-QTOFsplash10-06us-0396214000-134cbc0b3f35b21abacd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 40V, Negative-QTOFsplash10-02t9-4945520000-a3fb1bf15df00e79bad52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 10V, Positive-QTOFsplash10-01ox-1111497000-df5f20a113e47fd529702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 20V, Positive-QTOFsplash10-03dl-3214295000-84499e266cacdd6b8af22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annohexocin 40V, Positive-QTOFsplash10-006x-9100000000-d942fff0da2db7a2d05a2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021285
KNApSAcK IDC00044078
Chemspider ID8230306
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10054746
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1891691
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.