Metabolite Phylloquinone carboxylic acid metabolite

Name
Phylloquinone carboxylic acid metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 480.689
Monoisotopic: 480.323959897
Chemical Formula
C31H44O4
InChI Key
WHEVDLSYJXZTSV-ZUEBEQLZSA-N
InChI
InChI=1S/C31H44O4/c1-21(11-8-12-22(2)15-10-16-24(4)31(34)35)13-9-14-23(3)19-20-26-25(5)29(32)27-17-6-7-18-28(27)30(26)33/h6-7,17-19,21-22,24H,8-16,20H2,1-5H3,(H,34,35)/b23-19+/t21-,22+,24?/m1/s1
IUPAC Name
(6S,10R,14E)-2,6,10,14-tetramethyl-16-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexadec-14-enoic acid
SMILES
C[C@@H](CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O)CCCC(C)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-2286900000-8486c8d9d32645141d26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-a5feb1189350cbdfa447
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2902700000-46dff7da5b3993154269
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0674-4259600000-36facff6da4604894181
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2933400000-94ad8513425228747e12
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ap0-6942100000-86ffb39c60dda33add88
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.60811
predicted
DeepCCS 1.0 (2019)
[M+H]+222.00368
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.99681
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000371 mg/mLALOGPS
logP7.17ALOGPS
logP8.63Chemaxon
logS-6.1ALOGPS
pKa (Strongest Acidic)5Chemaxon
pKa (Strongest Basic)-7.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area71.44 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity144.65 m3·mol-1Chemaxon
Polarizability56.82 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon