Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:48 UTC
Update Date2022-03-07 02:52:57 UTC
HMDB IDHMDB0031389
Secondary Accession Numbers
  • HMDB31389
Metabolite Identification
Common NameAnnopentocin A
DescriptionAnnopentocin A 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 Annopentocin A.
Structure
Data?1563862119
SynonymsNot Available
Chemical FormulaC35H64O8
Average Molecular Weight612.8779
Monoisotopic Molecular Weight612.460119024
IUPAC Name(5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one
Traditional Name(5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-5H-furan-2-one
CAS Registry Number184093-44-5
SMILES
[H][C@]1(CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@H](O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31+,32+,33-,34-/m0/s1
InChI KeyZPRYGZNEAVBQEP-DWFITEHMSA-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 Solubility0.0012 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0042 g/LALOGPS
logP5.21ALOGPS
logP6.25ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.68ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity170.97 m³·mol⁻¹ChemAxon
Polarizability75.94 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]+254.23131661259
DarkChem[M-H]-248.91731661259
DeepCCS[M+H]+257.80830932474
DeepCCS[M-H]-255.98330932474
DeepCCS[M-2H]-289.22530932474
DeepCCS[M+Na]+263.41430932474
AllCCS[M+H]+270.232859911
AllCCS[M+H-H2O]+269.132859911
AllCCS[M+NH4]+271.132859911
AllCCS[M+Na]+271.432859911
AllCCS[M-H]-240.932859911
AllCCS[M+Na-2H]-245.332859911
AllCCS[M+HCOO]-250.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Annopentocin A[H][C@]1(CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@H](O)CCCCCCCCCCCC5980.2Standard polar33892256
Annopentocin A[H][C@]1(CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@H](O)CCCCCCCCCCCC4505.8Standard non polar33892256
Annopentocin A[H][C@]1(CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@H](O)CCCCCCCCCCCC4934.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Annopentocin A,1TMS,isomer #1CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O14683.2Semi standard non polar33892256
Annopentocin A,1TMS,isomer #2CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O14687.9Semi standard non polar33892256
Annopentocin A,1TMS,isomer #3CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O14670.6Semi standard non polar33892256
Annopentocin A,1TMS,isomer #4CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C4672.6Semi standard non polar33892256
Annopentocin A,1TMS,isomer #5CCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O14674.4Semi standard non polar33892256
Annopentocin A,2TMS,isomer #1CCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O14629.3Semi standard non polar33892256
Annopentocin A,2TMS,isomer #10CCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C4659.0Semi standard non polar33892256
Annopentocin A,2TMS,isomer #2CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](O)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C4624.6Semi standard non polar33892256
Annopentocin A,2TMS,isomer #3CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O14610.3Semi standard non polar33892256
Annopentocin A,2TMS,isomer #4CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14619.3Semi standard non polar33892256
Annopentocin A,2TMS,isomer #5CCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O14624.7Semi standard non polar33892256
Annopentocin A,2TMS,isomer #6CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C4619.9Semi standard non polar33892256
Annopentocin A,2TMS,isomer #7CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O14608.4Semi standard non polar33892256
Annopentocin A,2TMS,isomer #8CCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O14610.3Semi standard non polar33892256
Annopentocin A,2TMS,isomer #9CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C4605.2Semi standard non polar33892256
Annopentocin A,3TMS,isomer #1CCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](CC[C@H](O)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C4616.5Semi standard non polar33892256
Annopentocin A,3TMS,isomer #10CCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C4576.2Semi standard non polar33892256
Annopentocin A,3TMS,isomer #2CCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O14550.7Semi standard non polar33892256
Annopentocin A,3TMS,isomer #3CCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14571.3Semi standard non polar33892256
Annopentocin A,3TMS,isomer #4CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C4540.4Semi standard non polar33892256
Annopentocin A,3TMS,isomer #5CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](O)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O1)O[Si](C)(C)C4566.1Semi standard non polar33892256
Annopentocin A,3TMS,isomer #6CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O[Si](C)(C)C)O14539.5Semi standard non polar33892256
Annopentocin A,3TMS,isomer #7CCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@@H](CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C4605.1Semi standard non polar33892256
Annopentocin A,3TMS,isomer #8CCCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](O)CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O14538.7Semi standard non polar33892256
Annopentocin A,3TMS,isomer #9CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](O[Si](C)(C)C)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C4527.6Semi standard non polar33892256
Annopentocin A,1TBDMS,isomer #1CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O14898.8Semi standard non polar33892256
Annopentocin A,1TBDMS,isomer #2CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O14918.9Semi standard non polar33892256
Annopentocin A,1TBDMS,isomer #3CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O14892.9Semi standard non polar33892256
Annopentocin A,1TBDMS,isomer #4CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C(C)(C)C4895.9Semi standard non polar33892256
Annopentocin A,1TBDMS,isomer #5CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O14893.5Semi standard non polar33892256
Annopentocin A,2TBDMS,isomer #1CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O15066.2Semi standard non polar33892256
Annopentocin A,2TBDMS,isomer #10CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C(C)(C)C5081.5Semi standard non polar33892256
Annopentocin A,2TBDMS,isomer #2CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](O)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C5064.6Semi standard non polar33892256
Annopentocin A,2TBDMS,isomer #3CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O15067.6Semi standard non polar33892256
Annopentocin A,2TBDMS,isomer #4CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O15082.7Semi standard non polar33892256
Annopentocin A,2TBDMS,isomer #5CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O15072.6Semi standard non polar33892256
Annopentocin A,2TBDMS,isomer #6CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C5072.0Semi standard non polar33892256
Annopentocin A,2TBDMS,isomer #7CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O15081.5Semi standard non polar33892256
Annopentocin A,2TBDMS,isomer #8CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O15064.8Semi standard non polar33892256
Annopentocin A,2TBDMS,isomer #9CCCCCCCCCCCC[C@@H](O)[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C(C)(C)C5055.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dm-2755890000-a9d2ff72079c69cd1d6f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (1 TMS) - 70eV, Positivesplash10-014j-3639728000-5309b97516c780a72d8a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Annopentocin A GC-MS (TMS_3_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 10V, Positive-QTOFsplash10-002b-0001091000-00c4ac6786d414d42a972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 20V, Positive-QTOFsplash10-016s-1965380000-13d50caa48b34492c93f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 40V, Positive-QTOFsplash10-01ba-3966060000-6e0e9b35ab1c5ec948572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 10V, Negative-QTOFsplash10-03di-1111098000-d3ee181d670f8a91da522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 20V, Negative-QTOFsplash10-0002-9414141000-a16b4bbf23b975b048aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 40V, Negative-QTOFsplash10-054k-5389140000-3d79db55c914eccf53d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 10V, Positive-QTOFsplash10-004i-1102390000-77137a0210895aeba85b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 20V, Positive-QTOFsplash10-004i-7001390000-2a92a93d75a68a6595fd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 40V, Positive-QTOFsplash10-0a4l-9021100000-0acaf5628c98493f003c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 10V, Negative-QTOFsplash10-03di-2110219000-5f28a5ded4b3d84f89e02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 20V, Negative-QTOFsplash10-03dm-0329353000-5763d5f2c5cd49605f9e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Annopentocin A 40V, Negative-QTOFsplash10-0a59-1293346000-4fb1a7c905fa19f073362021-09-25Wishart 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 IDFDB003456
KNApSAcK IDC00044087
Chemspider ID4477530
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319155
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1826081
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.