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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 15:55:55 UTC
Update Date2019-11-12 17:21:08 UTC
HMDB IDHMDB0127714
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4-{2-[(1R,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,23,29,35-pentamethyl-21-methylidene-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid
Description(4-{2-[(1r,16z,24e,26e,28z)-1,18-dihydroxy-19,30-dimethoxy-15,17,23,29,35-pentamethyl-21-methylidene-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (1r,16z,24e,26e,28z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,23,29,35-pentamethyl-21-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.
Structure
Data?1563875297
Synonyms
ValueSource
(4-{2-[(1R,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,23,29,35-pentamethyl-21-methylidene-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonateGenerator
(4-{2-[(1R,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,23,29,35-pentamethyl-21-methylidene-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulphonateGenerator
(4-{2-[(1R,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,23,29,35-pentamethyl-21-methylidene-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulphonic acidGenerator
Chemical FormulaC51H77NO16S
Average Molecular Weight992.23
Monoisotopic Molecular Weight991.496306577
IUPAC Name(4-{2-[(1R,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,23,29,35-pentamethyl-21-methylidene-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid
Traditional Name(4-{2-[(1R,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,23,29,35-pentamethyl-21-methylidene-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H]/C1=C(/[H])\C(\[H])=C(C)/C([H])(CC2([H])CCC([H])(C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2([H])C(=O)OC([H])(CC(=O)C([H])(C)\C([H])=C(C)/C([H])(O)C([H])(OC)C(=O)C(=C)CC([H])(C)\C([H])=C\1/[H])C([H])(C)CC1([H])CCC([H])(OS(O)(=O)=O)C([H])(C1)OC)OC
InChI Identifier
InChI=1S/C51H77NO16S/c1-30-16-12-11-13-17-31(2)42(63-8)28-38-21-19-36(7)51(59,67-38)48(56)49(57)52-23-15-14-18-39(52)50(58)66-43(33(4)26-37-20-22-41(44(27-37)64-9)68-69(60,61)62)29-40(53)32(3)25-35(6)46(55)47(65-10)45(54)34(5)24-30/h11-13,16-17,25,30,32-33,36-39,41-44,46-47,55,59H,5,14-15,18-24,26-29H2,1-4,6-10H3,(H,60,61,62)/b13-11+,16-12+,31-17-,35-25-/t30?,32?,33?,36?,37?,38?,39?,41?,42?,43?,44?,46?,47?,51-/m1/s1
InChI KeyWWICAIMXBIRBRL-GAPVTOKESA-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
  • Ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

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
logP3.04ALOGPS
logP5.95ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area238.8 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity260.46 m³·mol⁻¹ChemAxon
Polarizability105.55 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0000000009-83745c4f1d67b112e15aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fu-1110000229-93570fda361b33927c56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7c-8100000396-2d1889341887f65322e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000000009-ff3fdd452d16bc98ad16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01vo-0000000059-fc2d3b0d9d8a07a8d15fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-4000000096-e2351026c99c2aa5b2efSpectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131834050
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.