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Metabolite Statistics

DescriptionCount
Total Number of Metabolites220,945
Total Number of Detected and Quantified Metabolites18,588
Total Number of Detected but Not Quantified Metabolites19,448
Total Number of Expected Metabolites84,542
Total Number of Predicted Metabolites95,342
Total Number of Endogenous Metabolites82,595
Total Number of Food Metabolites32,368
Total Number of Microbial Metabolites172
Total Number of Drug Metabolites2,383
Total Number of Plant Metabolites146
Total Number of Toxin/Pollutant Metabolites157
Total Number of Cosmetic Metabolites17
Total Number of Metabolites Having Associated Proteins (Enzymes and Transporters)71,168
Total Number of Metabolite in the Human Metabolome Library (HML)867
Total Number of Metabolites with Synthesis Records1,608
Total Number of Oxidized Lipids40,248
Total Number of Cardiolipins52,783
Total Number of Blood Exposome Compounds17,466
Total Number of Acylcarnitines and AcylCoAs2,189
Total Number of Acylamides188
Total Derivatized Compounds (TMS and TBDMS)2,127,525

Biospecimen Statistics

DescriptionCount
Total Number of Different Biospecimens18
Total Number of Compounds Detected in Amniotic Fluid18
Total Number of Compounds Detected in Bile Fluid19
Total Number of Compounds Detected in Blood34,078
Total Number of Compounds Detected in Breast Milk121
Total Number of Compounds Detected in Breath60
Total Number of Compounds Detected in Cellular Cytoplasm49
Total Number of Compounds Detected in Cerebrospinal Fluid (CSF)449
Total Number of Compounds Detected in Feces6,791
Total Number of Compounds Detected in Prostate Tissue12
Total Number of Compounds Detected in Saliva1,238
Total Number of Compounds Detected in Semen11
Total Number of Compounds Detected in Sweat91
Total Number of Compounds Detected in Urine2,961

Concentration Statistics

DescriptionCount
Total Number of Compounds Detected and Quantified for Normal Individuals3,292
Total Number of Compounds Detected and Quantified for Abnormal Conditions1,791
Total Number of Compounds Detected and Quantified in Amniotic Fluid18
Total Number of Compounds Detected and Quantified in Bile Fluid18
Total Number of Compounds Detected and Quantified in Blood18,041
Total Number of Compounds Detected and Quantified in Breast Milk95
Total Number of Compounds Detected and Quantified in Cellular Cytoplasm49
Total Number of Compounds Detected and Quantified in Cerebrospinal Fluid (CSF)447
Total Number of Compounds Detected and Quantified in Feces1,007
Total Number of Compounds Detected and Quantified in Prostate Tissue12
Total Number of Compounds Detected and Quantified in Saliva730
Total Number of Compounds Detected and Quantified in Sweat41
Total Number of Compounds Detected and Quantified in Urine2,041

Disease Statistics

DescriptionCount
Total Number of Different Diseases660
Total Number of Metabolites Associated with Diseases22,600
Total Number of Metabolite Concentrations for Diseases32,087

Spectra Statistics

DescriptionCount
Total Spectra11,658,016
Total Compounds with Spectra109,518
Total NMR Spectra296,140
Total Compounds with NMR Spectra220,945
Total NMR 1D Spectra299,776
Total Compounds with NMR 1D Spectra220,945
Total NMR 2D Spectra1,052
Total Compounds with NMR 2D Spectra930
Total Experimental LC-MS/MS Spectra64,830
Total Compounds with Experimental LC-MS/MS Spectra4,424
Total Predicted LC-MS/MS Spectra1,325,670
Total Compounds with Predicted LC-MS/MS Spectra98,601
Total Experimental GC-MS Spectra12,814
Total Compounds with Experimental GC-MS Spectra3,014
Total Predicted GC-MS Spectra2,269,103
Total Compounds with Predicted GC-MS Spectra26,880
Total Predicted Retention Indices6,696,126
Total Predicted Collision Cross Section Values883,780

Instrument Spectra Statistics

DescriptionCount
Total Number of EI/MS Spectra1,395
Total Number of CI-B GC-MS Spectra513
Total Number of EI-B GC-MS Spectra5,486
Total Number of GC-EI-Q GC-MS Spectra53
Total Number of GC-EI-QQ GC-MS Spectra19
Total Number of GC-EI-TOF GC-MS Spectra1,699
Total Number of GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) GC-MS Spectra607
Total Number of GC-MS GC-MS Spectra629,424
Total Number of MS/MS Spectra42
Total Number of Predicted High Energy MS/MS Spectra595,422
Total Number of Predicted Low Energy MS/MS Spectra595,788
Total Number of Predicted Med Energy MS/MS Spectra163,395
Total Number of Predicted Medium Energy MS/MS Spectra432,096
Total Number of APCI-ITFT MS/MS Spectra358
Total Number of Low Energy APCI-ITFT MS/MS Spectra2
Total Number of CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) MS/MS Spectra20
Total Number of High Energy CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) MS/MS Spectra1
Total Number of Low Energy CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) MS/MS Spectra2
Total Number of Mid Energy CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) MS/MS Spectra4
Total Number of CI-B (FINNIGAN-MAT 4500) MS/MS Spectra2
Total Number of CI-B (HITACHI M-60) MS/MS Spectra3
Total Number of CI-B (HITACHI M-80) MS/MS Spectra8
Total Number of CI-B (JEOL JMS-D-300) MS/MS Spectra1
Total Number of CI-B (Unknown) MS/MS Spectra5
Total Number of DI-ESI-Hybrid FT MS/MS Spectra6
Total Number of DI-ESI-Ion Trap MS/MS Spectra4
Total Number of DI-ESI-Q-Exactive Plus MS/MS Spectra2
Total Number of DI-ESI-qTof MS/MS Spectra101
Total Number of Low Energy EBE MS/MS Spectra1
Total Number of EI-B (HITACHI M-52) MS/MS Spectra11
Total Number of EI-B (HITACHI M-60) MS/MS Spectra10
Total Number of EI-B (HITACHI M-68) MS/MS Spectra7
Total Number of EI-B (HITACHI M-80) MS/MS Spectra55
Total Number of EI-B (HITACHI M-80A) MS/MS Spectra2
Total Number of EI-B (HITACHI M-80B) MS/MS Spectra64
Total Number of EI-B (HITACHI RMU-6D) MS/MS Spectra1
Total Number of EI-B (HITACHI RMU-6E) MS/MS Spectra7
Total Number of EI-B (HITACHI RMU-6L) MS/MS Spectra11
Total Number of EI-B (HITACHI RMU-6M) MS/MS Spectra47
Total Number of EI-B (HITACHI RMU-7) MS/MS Spectra2
Total Number of EI-B (HITACHI RMU-7L) MS/MS Spectra1
Total Number of EI-B (HITACHI RMU-7M) MS/MS Spectra43
Total Number of EI-B (HP 5970) MS/MS Spectra5
Total Number of EI-B (JEOL JMS-01-SG-2) MS/MS Spectra9
Total Number of EI-B (JEOL JMS-06-H) MS/MS Spectra1
Total Number of EI-B (JEOL JMS-AX-505-H) MS/MS Spectra5
Total Number of EI-B (JEOL JMS-D-300) MS/MS Spectra2
Total Number of EI-B (JEOL JMS-D-3000) MS/MS Spectra15
Total Number of EI-B (JEOL JMS-DX-300) MS/MS Spectra2
Total Number of EI-B (JEOL JMS-HX-100) MS/MS Spectra1
Total Number of EI-B (MX-1303) MS/MS Spectra4
Total Number of EI-B (SHIMADZU LKB-9000B) MS/MS Spectra4
Total Number of EI-B (SHIMADZU QP-1000) MS/MS Spectra6
Total Number of EI-B (Unknown) MS/MS Spectra26
Total Number of EI-B (VARIAN MAT-44) MS/MS Spectra9
Total Number of EI-EBEB (JMS-HX/HX 110A, JEOL) MS/MS Spectra4
Total Number of ESI-ITFT MS/MS Spectra267
Total Number of Low Energy ESI-ITFT MS/MS Spectra2
Total Number of Low Energy ESI-QFT MS/MS Spectra2
Total Number of ESI-QTOF MS/MS Spectra1
Total Number of ESI-TOF MS/MS Spectra2
Total Number of FAB-EBEB (JMS-HX/HX 110A, JEOL) MS/MS Spectra4
Total Number of FD-B (Unknown) MS/MS Spectra1
Total Number of Low Energy IT MS/MS Spectra7
Total Number of LC-APPI-QQ MS/MS Spectra26
Total Number of LC-APPI-QQ (API2000) MS/MS Spectra13
Total Number of LC-ESI-Hybrid FT MS/MS Spectra2
Total Number of LC-ESI-Ion Trap MS/MS Spectra2
Total Number of LC-ESI-IT MS/MS Spectra209
Total Number of Low Energy LC-ESI-IT MS/MS Spectra1
Total Number of LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) MS/MS Spectra123
Total Number of LC-ESI-ITFT MS/MS Spectra3,466
Total Number of Low Energy LC-ESI-ITFT MS/MS Spectra2
Total Number of LC-ESI-ITFT (LTQ Orbitrap XL Thermo Scientific) MS/MS Spectra1
Total Number of LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) MS/MS Spectra701
Total Number of LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) MS/MS Spectra3
Total Number of LC-ESI-ITTOF MS/MS Spectra13
Total Number of LC-ESI-ITTOF (LCMS-IT-TOF) MS/MS Spectra19
Total Number of LC-ESI-ITTOF (Shimadzu LC20A-IT-TOFMS) MS/MS Spectra2
Total Number of LC-ESI-QFT MS/MS Spectra2,458
Total Number of Low Energy LC-ESI-QFT MS/MS Spectra1
Total Number of LC-ESI-QIT MS/MS Spectra126
Total Number of LC-ESI-QIT (4000Q TRAP, Applied Biosystems) MS/MS Spectra2
Total Number of LC-ESI-QQ MS/MS Spectra3,097
Total Number of Low Energy LC-ESI-QQ MS/MS Spectra1
Total Number of LC-ESI-QQ (API3000, Applied Biosystems) MS/MS Spectra313
Total Number of LC-ESI-QQ (UPLC Waters, Quattro Ultima Pt Micromass) MS/MS Spectra1
Total Number of LC-ESI-QQQ MS/MS Spectra1
Total Number of LC-ESI-QTOF MS/MS Spectra3,385
Total Number of Low Energy LC-ESI-QTOF MS/MS Spectra32
Total Number of LC-ESI-QTOF (ACQUITY UPLC System, Waters) MS/MS Spectra2
Total Number of LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) MS/MS Spectra66
Total Number of LC-ESI-TOF MS/MS Spectra296
Total Number of Low Energy LC-Q-TOF/MS MS/MS Spectra1
Total Number of Linear Ion Trap MS/MS Spectra1,234
Total Number of Low Energy Linear Ion Trap MS/MS Spectra3
Total Number of MALDI-TOF (Voyager DE-PRO, Applied Biosystems) MS/MS Spectra7
Total Number of Low Energy n/a MS/MS Spectra1
Total Number of NA MS/MS Spectra82
Total Number of Low Energy NA MS/MS Spectra2
Total Number of Low Energy Orbitrap MS/MS Spectra1
Total Number of Q Exactive HF MS/MS Spectra1
Total Number of Low Energy QIT MS/MS Spectra3
Total Number of QqQ MS/MS Spectra2
Total Number of Low Energy QqQ MS/MS Spectra5
Total Number of Low Energy QTOF MS/MS Spectra1
Total Number of Quattro_QQQ MS/MS Spectra1
Total Number of High Energy Quattro_QQQ MS/MS Spectra792
Total Number of Low Energy Quattro_QQQ MS/MS Spectra811
Total Number of Med Energy Quattro_QQQ MS/MS Spectra802
Total Number of 13C NMR Spectra121,568
Total Number of 1H NMR Spectra122,634
Total Number of [1H,13C] 2D NMR Spectra896
Total Number of [1H,1H] 2D NMR Spectra162

Protein Statistics

DescriptionCount
Total Number of Unique Enzymes2,126
Total Number of Unique Transporters0
Total Number of Unique Proteins8,369
Total Number of Proteins with PDB Accessions2,036

Reference Statistics

DescriptionCount
Total Number of References78,841
DescriptionCount
ChemSpider links15,689
PubChem Compound links17,360
KEGG Compound links7,228
KEGG Pathways links426
ChEBI Compound links6,222
Wikipedia links5,840