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

Pravastatin

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

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0027970000-23ad632e38a4d1b7c0ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0201-6103390000-897ca7c93dd51dca4a98
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-9120310000-bb0ddee649aa4bbf0e57
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0093230000-da62618bdda3a3481a24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kdr-4475930000-47bff9b98fe2a60fc14e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1489700000-b4d30c9973bb0f9f0dc3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[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)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.03 mg/mL	ALOGPS
logP	-0.6	ALOGPS
logP	-0.91	Chemaxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.4	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	203.44 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	127.33 m³·mol^-1	Chemaxon
Polarizability	53.77 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 3'(S)-hydroxy-pravastatin-tetranor glucuronide

Structure for 3'(S)-hydroxy-pravastatin-tetranor glucuronide

Collision Cross Sections (CCS)