Metabolite Hydrocinnamic acid

Name
Hydrocinnamic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 150.1745
Monoisotopic: 150.068079564
Chemical Formula
C9H10O2
InChI Key
XMIIGOLPHOKFCH-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
IUPAC Name
3-phenylpropanoic acid
SMILES
OC(=O)CCC1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0udi-1920000000-829ee511cbcb511eaa0d
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-0udi-6910000000-1df0ef2a35aedd93b1f0
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f6x-8900000000-bbfe334bf7c6f8fab3ed
GC-MS Spectrum - EI-BGC-MSsplash10-0udl-9600000000-685b73e7f17a8be64f76
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9400000000-6b08d11fe7d8828ea0b4
GC-MS Spectrum - CI-BGC-MSsplash10-0udi-0900000000-271b64525610b577f87c
GC-MS Spectrum - EI-BGC-MSsplash10-0udl-9300000000-faf8506e70502be88599
GC-MS Spectrum - EI-BGC-MSsplash10-0f6x-9800000000-6d3e3634b1663556c431
GC-MS Spectrum - EI-BGC-MSsplash10-0udi-1940000000-4bdbde45f0dac2b3ec59
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0udi-1920000000-829ee511cbcb511eaa0d
GC-MS Spectrum - GC-MSGC-MSsplash10-0udi-6910000000-1df0ef2a35aedd93b1f0
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0udi-2910000000-b14f8ca2c631d87eb834
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0udi-0900000000-60af9a7ac23f78383156
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0006-9100000000-9009f92e094d3f88cea0
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-000f-9000000000-1009c57a9a26d3fd03a1
MS/MS Spectrum - EI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-0udl-9600000000-f55343cc6dbf913455ec
MS/MS Spectrum - EI-B (JEOL JMS-D-300) , PositiveLC-MS/MSsplash10-0006-9400000000-6b08d11fe7d8828ea0b4
MS/MS Spectrum - CI-B (JEOL JMS-D-300) , PositiveLC-MS/MSsplash10-0udi-0900000000-271b64525610b577f87c
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-0udl-9300000000-0b08772b626dd7c66feb
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-0002-0900000000-56bd4f79b41d2e676de8
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-0002-0900000000-7cb5eea800e6e65e5ea1
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-052b-2900000000-b4b013241fad936a6040
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-0006-9100000000-21973848f978136e5896
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSsplash10-00dj-0229210000-3bd038d0275527aaf06e
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSsplash10-00dj-0229210000-3bd038d0275527aaf06e
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0002-0900000000-56bd4f79b41d2e676de8
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0002-0900000000-7cb5eea800e6e65e5ea1
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-052b-2900000000-b4b013241fad936a6040
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-9100000000-21973848f978136e5896
LC-MS/MS Spectrum - LC-ESI-IT , negativeLC-MS/MSsplash10-0a4i-0900000000-b8bb01617b312682874b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-9a9db37e0f8aa230d682
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-b90b218c72f4b7487360
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9700000000-d30220f305c53c598bfe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-38ffb6362bac57b57df1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ou-9000000000-d05c0155e754a8409612
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-9600000000-65ff45a90800284eeb1e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-9a9db37e0f8aa230d682
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9700000000-d30220f305c53c598bfe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-b90b218c72f4b7487360
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ou-9000000000-d05c0155e754a8409612
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-38ffb6362bac57b57df1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-9600000000-65ff45a90800284eeb1e
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-133.8336917
predicted
DarkChem Lite v0.1.0
[M-H]-136.4643815
predicted
DarkChem Standard v0.1.0
[M-H]-133.6762917
predicted
DarkChem Lite v0.1.0
[M-H]-133.7147917
predicted
DarkChem Lite v0.1.0
[M-H]-133.4350917
predicted
DarkChem Lite v0.1.0
[M-H]-127.2883
predicted
DeepCCS 1.0 (2019)
[M-H]-133.8336917
predicted
DarkChem Lite v0.1.0
[M-H]-136.4643815
predicted
DarkChem Standard v0.1.0
[M-H]-133.6762917
predicted
DarkChem Lite v0.1.0
[M-H]-133.7147917
predicted
DarkChem Lite v0.1.0
[M-H]-133.4350917
predicted
DarkChem Lite v0.1.0
[M-H]-127.2883
predicted
DeepCCS 1.0 (2019)
[M+H]+130.641
predicted
DeepCCS 1.0 (2019)
[M+H]+130.641
predicted
DeepCCS 1.0 (2019)
[M+Na]+139.77864
predicted
DeepCCS 1.0 (2019)
[M+Na]+139.77864
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000764
KEGG Compound
C05629
ChemSpider
10181339
BindingDB
50304072
ChEBI
28631
ChEMBL
CHEMBL851
ZINC
ZINC000000154564
PDBe Ligand
HCI
Wikipedia
Phenylpropanoic_acid
Predicted Properties
PropertyValueSource
Water Solubility1.7 mg/mLALOGPS
logP1.84ALOGPS
logP2.06Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)4.73Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity41.97 m3·mol-1Chemaxon
Polarizability15.94 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon