Metabolite 4-Hydroxyestrone sulfate

Name
4-Hydroxyestrone sulfate
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 366.429
Monoisotopic: 366.113709126
Chemical Formula
C18H22O6S
InChI Key
QIJNCQNMZUTUIF-KQWCVQSUSA-N
InChI
InChI=1S/C18H22O6S/c1-18-9-8-11-10-4-6-15(24-25(21,22)23)17(20)13(10)3-2-12(11)14(18)5-7-16(18)19/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3,(H,21,22,23)/t11?,12?,14?,18-/m1/s1
IUPAC Name
[(11aR)-6-hydroxy-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid
SMILES
C[C@@]12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4O)C1CCC2=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052r-1097000000-7874f74a1ca36de325d1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0009000000-b557e0c5d545825f2214
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-1490000000-656773a01985ffc55aa9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-df18f5b97c52a99e7bed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-137dc86e7df945f785e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0920000000-907502fbcd0418dce9c4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-9275000000-494ab21975faa4085dfb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.773341
predicted
DarkChem Lite v0.1.0
[M-H]-183.43567
predicted
DeepCCS 1.0 (2019)
[M+H]+198.724641
predicted
DarkChem Lite v0.1.0
[M+H]+185.968
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.335441
predicted
DarkChem Lite v0.1.0
[M+Na]+193.32124
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0012779
ChEBI
175692
Predicted Properties
PropertyValueSource
Water Solubility0.0577 mg/mLALOGPS
logP0.26ALOGPS
logP4.18Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-1.9Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area100.9 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity91.06 m3·mol-1Chemaxon
Polarizability37.59 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon