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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:37 UTC
Update Date2022-03-07 02:53:35 UTC
HMDB IDHMDB0033081
Secondary Accession Numbers
  • HMDB33081
Metabolite Identification
Common NameAntibiotic CP 412065
DescriptionAntibiotic CP 412065, also known as CP 412065, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Antibiotic CP 412065 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862350
Synonyms
ValueSource
CP 412065HMDB
Chemical FormulaC25H34O6
Average Molecular Weight430.5339
Monoisotopic Molecular Weight430.23553882
IUPAC Name9,12-dimethyl-6-(propan-2-yl)-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5,7-triene-18,19,20,22-tetrol
Traditional Name6-isopropyl-9,12-dimethyl-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5,7-triene-18,19,20,22-tetrol
CAS Registry NumberNot Available
SMILES
CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(O)C56O)C3(C)CCC2(C)C=C1
InChI Identifier
InChI=1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,7-8,12,15,17-21,26-29H,6,9-11H2,1-4H3
InChI KeyIFVVQPINBOCQHT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP2.57ALOGPS
logP0.93ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity115.61 m³·mol⁻¹ChemAxon
Polarizability46.93 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+197.32931661259
DarkChem[M-H]-192.6731661259
DeepCCS[M+H]+207.91430932474
DeepCCS[M-H]-205.55630932474
DeepCCS[M-2H]-238.96530932474
DeepCCS[M+Na]+214.19330932474
AllCCS[M+H]+202.832859911
AllCCS[M+H-H2O]+200.632859911
AllCCS[M+NH4]+204.832859911
AllCCS[M+Na]+205.432859911
AllCCS[M-H]-206.132859911
AllCCS[M+Na-2H]-206.932859911
AllCCS[M+HCOO]-207.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Antibiotic CP 412065CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(O)C56O)C3(C)CCC2(C)C=C13749.9Standard polar33892256
Antibiotic CP 412065CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(O)C56O)C3(C)CCC2(C)C=C13068.5Standard non polar33892256
Antibiotic CP 412065CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(O)C56O)C3(C)CCC2(C)C=C13432.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Antibiotic CP 412065,1TMS,isomer #1CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C)COC6OC(C4C6(O)C5O)C3(C)CCC2(C)C=C13425.2Semi standard non polar33892256
Antibiotic CP 412065,1TMS,isomer #2CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O)COC6OC(C4C6(O)C5O)C3(C)CCC2(C)C=C13437.7Semi standard non polar33892256
Antibiotic CP 412065,1TMS,isomer #3CC(C)C1=C2C3CC=C4C(O)C5(O)COC6OC(C4C6(O)C5O[Si](C)(C)C)C3(C)CCC2(C)C=C13447.3Semi standard non polar33892256
Antibiotic CP 412065,1TMS,isomer #4CC(C)C1=C2C3CC=C4C(O)C5(O)COC6OC(C4C6(O[Si](C)(C)C)C5O)C3(C)CCC2(C)C=C13433.1Semi standard non polar33892256
Antibiotic CP 412065,2TMS,isomer #1CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O[Si](C)(C)C)COC6OC(C4C6(O)C5O)C3(C)CCC2(C)C=C13376.9Semi standard non polar33892256
Antibiotic CP 412065,2TMS,isomer #2CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C)COC6OC(C4C6(O[Si](C)(C)C)C5O)C3(C)CCC2(C)C=C13383.4Semi standard non polar33892256
Antibiotic CP 412065,2TMS,isomer #3CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C)COC6OC(C4C6(O)C5O[Si](C)(C)C)C3(C)CCC2(C)C=C13386.0Semi standard non polar33892256
Antibiotic CP 412065,2TMS,isomer #4CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O)COC6OC(C4C6(O[Si](C)(C)C)C5O)C3(C)CCC2(C)C=C13378.5Semi standard non polar33892256
Antibiotic CP 412065,2TMS,isomer #5CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O)COC6OC(C4C6(O)C5O[Si](C)(C)C)C3(C)CCC2(C)C=C13375.9Semi standard non polar33892256
Antibiotic CP 412065,2TMS,isomer #6CC(C)C1=C2C3CC=C4C(O)C5(O)COC6OC(C4C6(O[Si](C)(C)C)C5O[Si](C)(C)C)C3(C)CCC2(C)C=C13384.9Semi standard non polar33892256
Antibiotic CP 412065,3TMS,isomer #1CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O[Si](C)(C)C)COC6OC(C4C6(O[Si](C)(C)C)C5O)C3(C)CCC2(C)C=C13357.9Semi standard non polar33892256
Antibiotic CP 412065,3TMS,isomer #2CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O[Si](C)(C)C)COC6OC(C4C6(O)C5O[Si](C)(C)C)C3(C)CCC2(C)C=C13345.4Semi standard non polar33892256
Antibiotic CP 412065,3TMS,isomer #3CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C)COC6OC(C4C6(O[Si](C)(C)C)C5O[Si](C)(C)C)C3(C)CCC2(C)C=C13357.4Semi standard non polar33892256
Antibiotic CP 412065,3TMS,isomer #4CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O)COC6OC(C4C6(O[Si](C)(C)C)C5O[Si](C)(C)C)C3(C)CCC2(C)C=C13352.3Semi standard non polar33892256
Antibiotic CP 412065,4TMS,isomer #1CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C)C5(O[Si](C)(C)C)COC6OC(C4C6(O[Si](C)(C)C)C5O[Si](C)(C)C)C3(C)CCC2(C)C=C13342.3Semi standard non polar33892256
Antibiotic CP 412065,1TBDMS,isomer #1CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O)C5O)C3(C)CCC2(C)C=C13660.6Semi standard non polar33892256
Antibiotic CP 412065,1TBDMS,isomer #2CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O)COC6OC(C4C6(O)C5O)C3(C)CCC2(C)C=C13657.6Semi standard non polar33892256
Antibiotic CP 412065,1TBDMS,isomer #3CC(C)C1=C2C3CC=C4C(O)C5(O)COC6OC(C4C6(O)C5O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)C=C13663.1Semi standard non polar33892256
Antibiotic CP 412065,1TBDMS,isomer #4CC(C)C1=C2C3CC=C4C(O)C5(O)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5O)C3(C)CCC2(C)C=C13675.2Semi standard non polar33892256
Antibiotic CP 412065,2TBDMS,isomer #1CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O)C5O)C3(C)CCC2(C)C=C13821.4Semi standard non polar33892256
Antibiotic CP 412065,2TBDMS,isomer #2CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5O)C3(C)CCC2(C)C=C13837.3Semi standard non polar33892256
Antibiotic CP 412065,2TBDMS,isomer #3CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O)C5O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)C=C13830.4Semi standard non polar33892256
Antibiotic CP 412065,2TBDMS,isomer #4CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5O)C3(C)CCC2(C)C=C13826.7Semi standard non polar33892256
Antibiotic CP 412065,2TBDMS,isomer #5CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O)COC6OC(C4C6(O)C5O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)C=C13803.5Semi standard non polar33892256
Antibiotic CP 412065,2TBDMS,isomer #6CC(C)C1=C2C3CC=C4C(O)C5(O)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)C=C13834.1Semi standard non polar33892256
Antibiotic CP 412065,3TBDMS,isomer #1CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5O)C3(C)CCC2(C)C=C14029.2Semi standard non polar33892256
Antibiotic CP 412065,3TBDMS,isomer #2CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O)C5O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)C=C13989.0Semi standard non polar33892256
Antibiotic CP 412065,3TBDMS,isomer #3CC(C)C1=C2C3CC=C4C(O)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)C=C14025.0Semi standard non polar33892256
Antibiotic CP 412065,3TBDMS,isomer #4CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)C=C13993.4Semi standard non polar33892256
Antibiotic CP 412065,4TBDMS,isomer #1CC(C)C1=C2C3CC=C4C(O[Si](C)(C)C(C)(C)C)C5(O[Si](C)(C)C(C)(C)C)COC6OC(C4C6(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)C=C14188.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Antibiotic CP 412065 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ik9-0322900000-765897849aa9ab0d20ac2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Antibiotic CP 412065 GC-MS (3 TMS) - 70eV, Positivesplash10-000i-4900027000-7b0590e05aa66f69afda2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Antibiotic CP 412065 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 10V, Positive-QTOFsplash10-001i-0001900000-85bb9c87681e39bb9bad2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 20V, Positive-QTOFsplash10-01q9-2314900000-e9fed071e02d3c436b8c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 40V, Positive-QTOFsplash10-0n29-9632700000-b06319c5ba137f6f23b32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 10V, Negative-QTOFsplash10-004i-0000900000-79f62daf2f12b172daf82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 20V, Negative-QTOFsplash10-01t9-0001900000-16dbebab1294355918492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 40V, Negative-QTOFsplash10-0ika-0228900000-b250010190f6364af0d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 10V, Negative-QTOFsplash10-004i-0000900000-d272a08ad49f2974aa832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 20V, Negative-QTOFsplash10-004i-0004900000-0ed6aed5788ac5e3fef42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 40V, Negative-QTOFsplash10-03di-0009500000-fe5c2880ec54bf7935002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 10V, Positive-QTOFsplash10-001i-0000900000-a7810366203a3b7c7ef32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 20V, Positive-QTOFsplash10-001i-2304900000-aa5968057e5c7f3f838c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Antibiotic CP 412065 40V, Positive-QTOFsplash10-010u-9402300000-ac88af0afdbce39afb392021-09-24Wishart 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 IDFDB011076
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85226442
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.