Metabolite 3'(S)-hydroxy-pravastatin-tetranor glucuronide

Name
3'(S)-hydroxy-pravastatin-tetranor glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 530.567
Monoisotopic: 530.236326664
Chemical Formula
C25H38O12
InChI Key
JEHQZKNMPKJDSX-JUYGPVLDSA-N
InChI
InChI=1S/C25H38O12/c1-10-4-5-13-8-14(35-25-21(31)19(29)20(30)22(37-25)23(32)33)9-16(36-24(34)11(2)12(3)26)18(13)15(10)6-7-17(27)28/h4-5,8,10-12,14-22,25-31H,6-7,9H2,1-3H3,(H,32,33)/t10-,11-,12?,14+,15-,16-,18-,19?,20?,21?,22?,25?/m0/s1
IUPAC Name
6-{[(2S,4S,4aR,5S,6S)-5-(3,3-dihydroxypropyl)-4-{[(2S)-3-hydroxy-2-methylbutanoyl]oxy}-6-methyl-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
[H][C@]12[C@H](C[C@H](OC3OC(C(O)C(O)C3O)C(O)=O)C=C1C=C[C@H](C)[C@@H]2CCC(O)O)OC(=O)[C@@H](C)C(C)O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0027970000-23ad632e38a4d1b7c0ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0201-6103390000-897ca7c93dd51dca4a98
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-9120310000-bb0ddee649aa4bbf0e57
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0093230000-da62618bdda3a3481a24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kdr-4475930000-47bff9b98fe2a60fc14e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1489700000-b4d30c9973bb0f9f0dc3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.9543
predicted
DeepCCS 1.0 (2019)
[M+H]+222.21669
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.98746
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.03 mg/mLALOGPS
logP-0.6ALOGPS
logP-0.91Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.4Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area203.44 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity127.33 m3·mol-1Chemaxon
Polarizability53.77 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon