Showing metabocard for (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid (BMDB0096258)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:03:48 UTC
Update Date2020-03-13 22:44:04 UTC
BMDB IDBMDB0096258
Secondary Accession Numbers
  • BMDB96258
Metabolite Identification
Common Name(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid
Description(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Based on a literature review very few articles have been published on (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonateGenerator
(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulphonateGenerator
(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulphonic acidGenerator
Chemical FormulaC51H79NO17S
Average Molecular Weight1010.24
Monoisotopic Molecular Weight1009.506871262
IUPAC Name(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid
Traditional Name(4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(OS(O)(=O)=O)C([H])(C1)OC
InChI Identifier
InChI=1S/C51H79NO17S/c1-28-14-18-39-44(66-39)24-31(4)41(63-8)26-36-17-15-34(7)51(59,68-36)48(56)49(57)52-20-12-11-13-37(52)50(58)67-42(30(3)23-35-16-19-40(43(25-35)64-9)69-70(60,61)62)27-38(53)29(2)22-33(6)46(55)47(65-10)45(54)32(5)21-28/h14,18,22,24,28-30,32,34-37,39-44,46-47,55,59H,11-13,15-17,19-21,23,25-27H2,1-10H3,(H,60,61,62)/b18-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,39?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1
InChI KeyXTRFTZCQEPQFEB-UUHZDZFISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolide lactams
Sub ClassNot Available
Direct ParentMacrolide lactams
Alternative Parents
Substituents
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolide
  • Alpha-amino acid or derivatives
  • Oxane
  • Piperidine
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Alkyl sulfate
  • Organic sulfuric acid or derivatives
  • Tertiary carboxylic acid amide
  • Cyclic ketone
  • Lactone
  • Secondary alcohol
  • Lactam
  • Ketone
  • Hemiacetal
  • Carboxylic acid ester
  • Carboxamide group
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organopnictogen compound
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.34ALOGPS
logP5.42ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area251.33 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity258.75 m³·mol⁻¹ChemAxon
Polarizability108.22 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-5010000009-71b398ce428605d0d9a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vo-1010000129-cc234801f2aa7deb771fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-6100000297-7a6deffd5419b4a3d3f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000004-48c3a218fa51317e1b2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fv-1000000029-79adb4c83def39e5ac58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-3000000019-221573f94048f503e1baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5000000119-056ba13896b0a7737134View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01qc-1100000095-553f5190a22b926309c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fi0-1900000311-fccbf207954bb4c659b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000001-c63ba823d5950eb8eec4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vi-2000000009-9f0222df137044c3fc49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fdk-5010000903-813a2d97fcf4f9171df9View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0127704
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB086565
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131834040
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available