Metabolite 4'-OH-seratrodast

Name
4'-OH-seratrodast
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 370.445
Monoisotopic: 370.178023937
Chemical Formula
C22H26O5
InChI Key
RCTPAQGTCLHAJU-SFHVURJKSA-N
InChI
InChI=1S/C22H26O5/c1-13-14(2)22(27)20(15(3)21(13)26)18(7-5-4-6-8-19(24)25)16-9-11-17(23)12-10-16/h9-12,18,23H,4-8H2,1-3H3,(H,24,25)/t18-/m0/s1
IUPAC Name
(7S)-7-(4-hydroxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILES
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C(C(=O)C(=C(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0219000000-582c383378a0b44f5764
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-0905000000-b231836b4b83face4586
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-1937000000-71f42e58c36754d77665
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-066s-0519000000-a74ef306ed03a4d928f0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-017i-0910000000-d37d4ba3b8016ff70d86
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014s-0921000000-218bf2ee248e4e6f705b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.30666
predicted
DeepCCS 1.0 (2019)
[M+H]+202.20207
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.22906
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00578 mg/mLALOGPS
logP3.05ALOGPS
logP5.07Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4.22Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area91.67 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity104.35 m3·mol-1Chemaxon
Polarizability40.82 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon