Metabolite 6-Hydroxyetodolac

Name
6-Hydroxyetodolac
Description
Not Available
Structure
Synonyms
Not Available
External IDs
RAK 901 / RAK-901
UNII
JCH8N6A1AY
CAS number
101901-06-8
Weight
Average: 303.3529
Monoisotopic: 303.147058165
Chemical Formula
C17H21NO4
InChI Key
GQHWDDBALZVXBU-UHFFFAOYSA-N
InChI
InChI=1S/C17H21NO4/c1-3-10-7-11(19)8-13-12-5-6-22-17(4-2,9-14(20)21)16(12)18-15(10)13/h7-8,18-19H,3-6,9H2,1-2H3,(H,20,21)
IUPAC Name
2-{1,8-diethyl-6-hydroxy-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid
SMILES
CCC1=CC(O)=CC2=C1NC1=C2CCOC1(CC)CC(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002f-4390000000-28acab85523823eedbdc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0093000000-4d6bca4e1d5fcad433b3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0079000000-3a3a89352b7a3a8bc7c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k9i-0091000000-63df1d37c5c9a4cdf7a1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kdi-0092000000-b4bcc9a4492425cc7c33
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1290000000-2977f6dfbcd06b34324b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fl9-0690000000-4ed7c0e02068f4609393
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.3096035
predicted
DarkChem Lite v0.1.0
[M-H]-177.65688
predicted
DeepCCS 1.0 (2019)
[M+H]+185.0841035
predicted
DarkChem Lite v0.1.0
[M+H]+180.01488
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.1620035
predicted
DarkChem Lite v0.1.0
[M+Na]+186.10802
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060543
ChemSpider
14244288
ChEMBL
CHEMBL873
Predicted Properties
PropertyValueSource
Water Solubility0.172 mg/mLALOGPS
logP2.7ALOGPS
logP3.14Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.45Chemaxon
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area82.55 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity83.14 m3·mol-1Chemaxon
Polarizability33.02 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon