Metabolite Succinic Semialdehyde

Name
Succinic Semialdehyde
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
M73BX3CPMU
CAS number
Not Available
Weight
Average: 102.0886
Monoisotopic: 102.031694058
Chemical Formula
C4H6O3
InChI Key
UIUJIQZEACWQSV-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
IUPAC Name
4-oxobutanoic acid
SMILES
OC(=O)CCC=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)GC-MSsplash10-000i-9400000000-8e1cb554add6ed6c4e35
GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)GC-MSsplash10-000i-9300000000-f5403e2e858fded273ac
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052f-9000000000-d9618eb947af434dcf2f
GC-MS Spectrum - GC-MSGC-MSsplash10-000i-9400000000-8e1cb554add6ed6c4e35
GC-MS Spectrum - GC-MSGC-MSsplash10-000i-9300000000-f5403e2e858fded273ac
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-000i-9500000000-eb52f4d003b7d5b86b3d
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-000i-9600000000-463f366ebd0be24a0283
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-000i-9000000000-bf9ebea7e4800559c111
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-14671b1c9ea26e2f7c45
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-26d0ce54f196161418c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-ad64fe51c2be434748d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5b5244a243ccc5a65be4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-9ce431a3e5557fe9f3df
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ffd65eb3b3e3df713d10
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-114.0674629
predicted
DarkChem Lite v0.1.0
[M-H]-114.0312629
predicted
DarkChem Lite v0.1.0
[M-H]-114.0400629
predicted
DarkChem Lite v0.1.0
[M-H]-119.50255
predicted
DeepCCS 1.0 (2019)
[M+H]+115.8715629
predicted
DarkChem Lite v0.1.0
[M+H]+116.0410629
predicted
DarkChem Lite v0.1.0
[M+H]+115.5196629
predicted
DarkChem Lite v0.1.0
[M+H]+121.397964
predicted
DeepCCS 1.0 (2019)
[M+Na]+114.5809629
predicted
DarkChem Lite v0.1.0
[M+Na]+114.5969629
predicted
DarkChem Lite v0.1.0
[M+Na]+114.7619629
predicted
DarkChem Lite v0.1.0
[M+Na]+129.42554
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001259
KEGG Compound
C00232
ChemSpider
1080
ChEBI
16265
ZINC
ZINC000001532577
PDBe Ligand
SSN
Predicted Properties
PropertyValueSource
Water Solubility194.0 mg/mLALOGPS
logP-0.47ALOGPS
logP-0.56Chemaxon
logS0.28ALOGPS
pKa (Strongest Acidic)4.13Chemaxon
pKa (Strongest Basic)-7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity22.61 m3·mol-1Chemaxon
Polarizability9.26 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon