Metabolite Caffeine

Name
Caffeine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 194.1906
Monoisotopic: 194.080375584
Chemical Formula
C8H10N4O2
InChI Key
RYYVLZVUVIJVGH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
IUPAC Name
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
CN1C=NC2=C1C(=O)N(C)C(=O)N2C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (0 TMS)GC-MSsplash10-0536-3900000000-a9e112713ffae6dabdaa
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (0 TMS)GC-MSsplash10-0536-2900000000-8cdcd005b2e7622a02a3
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-052f-0900000000-f1084acfddb240696073
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-05nf-6900000000-8670a644cee5d9de78d4
GC-MS Spectrum - GC-MSGC-MSsplash10-0536-3900000000-4430852b279a72e34822
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052r-0900000000-41f36d541d34d2088964
GC-MS Spectrum - EI-BGC-MSsplash10-0006-0900000000-51898e93480e848d7da1
GC-MS Spectrum - CI-BGC-MSsplash10-0002-0900000000-2aed5d425b6a95add5db
GC-MS Spectrum - EI-BGC-MSsplash10-0a4l-4900000000-3ff72dace6687d242f1f
GC-MS Spectrum - EI-BGC-MSsplash10-0006-1900000000-2ba1fae6e27c7b836984
GC-MS Spectrum - CI-BGC-MSsplash10-0002-0900000000-fd859aeb416e320d6379
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0536-3900000000-a9e112713ffae6dabdaa
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0536-2900000000-8cdcd005b2e7622a02a3
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-052f-0900000000-f1084acfddb240696073
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-05nf-6900000000-8670a644cee5d9de78d4
GC-MS Spectrum - GC-MSGC-MSsplash10-0536-3900000000-4430852b279a72e34822
Mass Spectrum (Electron Ionization)MSsplash10-052f-8900000000-68b5e9aa3404fb3d8d3a
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0006-0900000000-447fc72b2c709e2e18a9
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-000i-1900000000-5e3b29de16ad91c79fe0
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0006-9100000000-d6f6c52ac36c8f25a500
MS/MS Spectrum - EI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-0006-0900000000-cddd24399d942b1ac97c
MS/MS Spectrum - CI-B (Unknown) , PositiveLC-MS/MSsplash10-0002-0900000000-2aed5d425b6a95add5db
MS/MS Spectrum - EI-B (HITACHI M-60) , PositiveLC-MS/MSsplash10-0a4l-4900000000-3ff72dace6687d242f1f
MS/MS Spectrum - EI-B (HITACHI M-68) , PositiveLC-MS/MSsplash10-0006-1900000000-2ba1fae6e27c7b836984
MS/MS Spectrum - CI-B (HITACHI M-60) , PositiveLC-MS/MSsplash10-0002-0900000000-63b9ef42a3e8d59e9997
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-0002-0900000000-185b3d97d8857a0f269d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-0002-0900000000-f8a0c0dd9f5c4a272eaf
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-000i-1900000000-dd8e35226d0704aa657d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-01x9-9800000000-70e3b0eb52481c39d191
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-001l-9100000000-6d428a5571beb0e3fed4
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0002-0900000000-98bec16f898808c3de68
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-0002-0900000000-b112e4e059e1ecf98c5f
MS/MS Spectrum - DI-ESI-qTof , PositiveLC-MS/MSsplash10-00dr-0900000000-42c6f8fc7b924e9c64f3
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-000i-4900000000-a60a480f1340558740a2
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-695d910d49fc0beb1d54
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0900000000-094879886a2e72bf0c56
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0900000000-fa38c865089a3a05f287
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000b-0900000000-0e82732a924c974dd0c8
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-bfc94c8091471847482b
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-1900000000-c8fcf16986c494898203
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-3900000000-9569e0552abb7ebd145a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0900000000-3a924abd44877050c1c9
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0900000000-c6803f746febffe7ab6b
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0900000000-66e04d2c507b4751e506
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-9af60e39c843cb715435
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-1900000000-f858247f1e9a9dc03988
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-3900000000-73043667076aaf483c6e
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-2175b91e18c95954cc54
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0002-0900000000-013ba6bf69c2800dafeb
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000b-0900000000-1ad354a17e0fd85a18db
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000i-0900000000-f751c01e71d548d07cfa
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-01w0-0900000000-88cd919e5f37c53adf12
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-0900000000-807dd2315cef11dedba7
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-000i-2900000000-87822a5f5a6be99a2eaa
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-000i-5900000000-6f909aa0d652aca47648
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9500000000-e06eca9e3e2ab56477d0
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0002-0900000000-1c1dcfab5dc129669de4
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0002-0900000000-fe8fd0aa7989e70bba69
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-000i-1900000000-dd8e35226d0704aa657d
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-01x9-9800000000-9e04f1fb471150acc039
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001l-9100000000-6d428a5571beb0e3fed4
LC-MS/MS Spectrum - LC-ESI-IT , positiveLC-MS/MSsplash10-000i-0900000000-c32a8e70a7c0e7c6b19b
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0002-0900000000-98bec16f898808c3de68
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0002-0900000000-b112e4e059e1ecf98c5f
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000j-0900000000-fb4fdea2278a980eebd9
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-d625aea76a3256436c31
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-6cd84afa1441c734413d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-bc9f9a43b0fd465d435c
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0002-0900000000-413259091ba7edc46b87
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000i-0900000000-b8ca373712477994b200
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-0900000000-5e7721bcb84a3ae2c1eb
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-000i-0900000000-64da1f31ba17e532a3c6
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-000i-0900000000-6f74190396d61622726f
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-000i-0900000000-238b01405bce15c86f0d
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000i-4900000000-a60a480f1340558740a2
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0002-0900000000-3b056c4352ea9d7dcd81
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000j-0900000000-409abf86df5de9a03860
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-0900000000-f236794b68cee8f6798c
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-3d4e16572c9b12ac6836
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-000i-0900000000-ac06ecf59a06be305ff0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-379b84bcfaca54a7dfda
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-addead61d4054b3441a8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-5f50a455b1080c1567a8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-f2f619c6f46110349f8d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-9200000000-1e2e3ad36f08671d7555
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9700000000-173bbed7bcb1994af424
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-379b84bcfaca54a7dfda
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-addead61d4054b3441a8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-f2f619c6f46110349f8d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-5f50a455b1080c1567a8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9700000000-173bbed7bcb1994af424
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-9200000000-1e2e3ad36f08671d7555
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-143.751083
predicted
DarkChem Lite v0.1.0
[M-H]-143.435283
predicted
DarkChem Lite v0.1.0
[M-H]-143.531983
predicted
DarkChem Lite v0.1.0
[M-H]-143.410983
predicted
DarkChem Lite v0.1.0
[M-H]-137.65517
predicted
DeepCCS 1.0 (2019)
[M-H]-143.751083
predicted
DarkChem Lite v0.1.0
[M-H]-143.435283
predicted
DarkChem Lite v0.1.0
[M-H]-143.531983
predicted
DarkChem Lite v0.1.0
[M-H]-143.410983
predicted
DarkChem Lite v0.1.0
[M-H]-137.65517
predicted
DeepCCS 1.0 (2019)
[M+H]+144.370883
predicted
DarkChem Lite v0.1.0
[M+H]+144.198983
predicted
DarkChem Lite v0.1.0
[M+H]+144.265983
predicted
DarkChem Lite v0.1.0
[M+H]+144.457783
predicted
DarkChem Lite v0.1.0
[M+H]+139.96652
predicted
DeepCCS 1.0 (2019)
[M+H]+144.370883
predicted
DarkChem Lite v0.1.0
[M+H]+144.198983
predicted
DarkChem Lite v0.1.0
[M+H]+144.265983
predicted
DarkChem Lite v0.1.0
[M+H]+144.457783
predicted
DarkChem Lite v0.1.0
[M+H]+139.96652
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.331583
predicted
DarkChem Lite v0.1.0
[M+Na]+144.207783
predicted
DarkChem Lite v0.1.0
[M+Na]+144.069383
predicted
DarkChem Lite v0.1.0
[M+Na]+144.316883
predicted
DarkChem Lite v0.1.0
[M+Na]+146.58247
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.331583
predicted
DarkChem Lite v0.1.0
[M+Na]+144.207783
predicted
DarkChem Lite v0.1.0
[M+Na]+144.069383
predicted
DarkChem Lite v0.1.0
[M+Na]+144.316883
predicted
DarkChem Lite v0.1.0
[M+Na]+146.58247
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001847
KEGG Compound
C07481
ChemSpider
2424
BindingDB
10849
ChEBI
27732
ChEMBL
CHEMBL113
ZINC
ZINC000000001084
PharmGKB
PA448710
PDBe Ligand
CFF
Wikipedia
Caffeine
Predicted Properties
PropertyValueSource
Water Solubility11.0 mg/mLALOGPS
logP-0.24ALOGPS
logP-0.55Chemaxon
logS-1.2ALOGPS
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area58.44 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity49.83 m3·mol-1Chemaxon
Polarizability18.95 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon