Metabolite Estriol-3-glucuronide

Name
Estriol-3-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 464.5055
Monoisotopic: 464.204632622
Chemical Formula
C24H32O9
InChI Key
UZKIAJMSMKLBQE-WTSDUJKYSA-N
InChI
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-{[(1R,2R,11aS)-1,2-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0012-3003900000-3a759fac05f0b13014fe
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0090100000-bac17f2a281839f617de
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01p9-0190400000-eb4495e8edcf5e4425d1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ks-3491300000-e3b6d4725cec6c309be1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0595500000-3a76bb7d8ef8a129dbbb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1092100000-3cfc20c67128a3900b41
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-0349000000-8dea89fa0108f285bbb8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-231.8352189
predicted
DarkChem Lite v0.1.0
[M-H]-213.40102
predicted
DeepCCS 1.0 (2019)
[M+H]+233.1290189
predicted
DarkChem Lite v0.1.0
[M+H]+215.2259
predicted
DeepCCS 1.0 (2019)
[M+Na]+233.3281189
predicted
DarkChem Lite v0.1.0
[M+Na]+220.83174
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0010335
ChemSpider
141153
Predicted Properties
PropertyValueSource
Water Solubility0.812 mg/mLALOGPS
logP0.51ALOGPS
logP0.72Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.3Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area156.91 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity113.28 m3·mol-1Chemaxon
Polarizability48.48 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon