Metabolite pravastatin glucuronide

Name

pravastatin glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 600.658
Monoisotopic: 600.278191477

Chemical Formula

C₂₉H₄₄O₁₃

InChI Key

POHVFMBEZFKPKK-GAWNDATNSA-N

InChI

InChI=1S/C29H44O13/c1-4-13(2)28(39)41-20-12-18(40-29-25(36)23(34)24(35)26(42-29)27(37)38)9-15-6-5-14(3)19(22(15)20)8-7-16(30)10-17(31)11-21(32)33/h5-6,9,13-14,16-20,22-26,29-31,34-36H,4,7-8,10-12H2,1-3H3,(H,32,33)(H,37,38)/t13-,14-,16+,17+,18+,19-,20-,22-,23?,24?,25?,26?,29?/m0/s1

IUPAC Name

6-{[(2S,4S,4aR,5S,6S)-5-[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]-6-methyl-4-{[(2S)-2-methylbutanoyl]oxy}-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]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC

Reactions

Pravastatin

pravastatin glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0008911000-e3919215d87001bd7500
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000b-2000390000-0a591481aeaca4a98580
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pir-0009231000-7b151df1e49bfdb222f5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0019-4100590000-904c76c81e65b2322024
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-2033900000-8fc479dac3e3f8da5016
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4203960000-2c36ed18bb9cf79791f0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	232.81084	predicted	DeepCCS 1.0 (2019)
[M+H]+	234.70624	predicted	DeepCCS 1.0 (2019)
[M+Na]+	240.33727	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.486 mg/mL	ALOGPS
logP	0.33	ALOGPS
logP	0.2	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.34	Chemaxon
pKa (Strongest Basic)	-2.7	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	220.51 Å²	Chemaxon
Rotatable Bond Count	14	Chemaxon
Refractivity	145.88 m³·mol^-1	Chemaxon
Polarizability	61.68 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite pravastatin glucuronide

Structure for pravastatin glucuronide

Collision Cross Sections (CCS)