Metabolite Lactic acid

Name

Lactic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 90.0779
Monoisotopic: 90.031694058

Chemical Formula

C₃H₆O₃

InChI Key

JVTAAEKCZFNVCJ-UWTATZPHSA-N

InChI

InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

IUPAC Name

(2R)-2-hydroxypropanoic acid

SMILES

[H][C@](C)(O)C(O)=O

Reactions

Lactulose

Acetic acid, Formic acid, and Lactic acid

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9000000000-a3691f383d440fb00e1f
MS/MS Spectrum - Quattro_QQQ 10V, Negative	LC-MS/MS	splash10-000i-9000000000-704f8ff33156c82a02d1
MS/MS Spectrum - Quattro_QQQ 25V, Negative	LC-MS/MS	splash10-000m-9000000000-023931446d9bb3330e7f
MS/MS Spectrum - Quattro_QQQ 40V, Negative	LC-MS/MS	splash10-000l-9000000000-0fb29afb128baea2240b
LC-MS/MS Spectrum - LC-ESI-IT , negative	LC-MS/MS	splash10-000i-9000000000-d7cd347946e49a57860e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-b5a4f0cdc18a45622b3b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-9000000000-ebec237b829c4f47b934
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-a3a400c5ff0a137c6549
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dr-9000000000-633a0904f91963b61b22
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-164578dc216a66b093b0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-9000000000-51f2d94939ebbac87aa5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-b5a4f0cdc18a45622b3b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-9000000000-ebec237b829c4f47b934
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-a3a400c5ff0a137c6549
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-164578dc216a66b093b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dr-9000000000-633a0904f91963b61b22
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-9000000000-51f2d94939ebbac87aa5
1H NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,1H] 2D NMR Spectrum	2D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	108.4665215	predicted	DarkChem Lite v0.1.0
[M-H]-	108.4631215	predicted	DarkChem Lite v0.1.0
[M-H]-	108.8024215	predicted	DarkChem Lite v0.1.0
[M-H]-	108.6972215	predicted	DarkChem Lite v0.1.0
[M-H]-	114.300446	predicted	DeepCCS 1.0 (2019)
[M-H]-	108.4665215	predicted	DarkChem Lite v0.1.0
[M-H]-	108.4631215	predicted	DarkChem Lite v0.1.0
[M-H]-	108.8024215	predicted	DarkChem Lite v0.1.0
[M-H]-	108.6972215	predicted	DarkChem Lite v0.1.0
[M-H]-	114.300446	predicted	DeepCCS 1.0 (2019)
[M+H]+	110.2740215	predicted	DarkChem Lite v0.1.0
[M+H]+	110.6893215	predicted	DarkChem Lite v0.1.0
[M+H]+	109.1337215	predicted	DarkChem Lite v0.1.0
[M+H]+	109.0833215	predicted	DarkChem Lite v0.1.0
[M+H]+	117.1008	predicted	DeepCCS 1.0 (2019)
[M+H]+	110.2740215	predicted	DarkChem Lite v0.1.0
[M+H]+	110.6893215	predicted	DarkChem Lite v0.1.0
[M+H]+	109.1337215	predicted	DarkChem Lite v0.1.0
[M+H]+	109.0833215	predicted	DarkChem Lite v0.1.0
[M+H]+	117.1008	predicted	DeepCCS 1.0 (2019)
[M+Na]+	108.9649215	predicted	DarkChem Lite v0.1.0
[M+Na]+	108.6472215	predicted	DarkChem Lite v0.1.0
[M+Na]+	108.9489215	predicted	DarkChem Lite v0.1.0
[M+Na]+	108.7153215	predicted	DarkChem Lite v0.1.0
[M+Na]+	125.450485	predicted	DeepCCS 1.0 (2019)
[M+Na]+	108.9649215	predicted	DarkChem Lite v0.1.0
[M+Na]+	108.6472215	predicted	DarkChem Lite v0.1.0
[M+Na]+	108.9489215	predicted	DarkChem Lite v0.1.0
[M+Na]+	108.7153215	predicted	DarkChem Lite v0.1.0
[M+Na]+	125.450485	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0001311
KEGG Compound: C00256
ChemSpider: 55423
BindingDB: 50420196
ChEBI: 42111
ChEMBL: CHEMBL358850
ZINC: ZINC000004658562
PDBe Ligand: LAC
Wikipedia: Lactic_acid

Predicted Properties

Property	Value	Source
Water Solubility	562.0 mg/mL	ALOGPS
logP	-0.79	ALOGPS
logP	-0.47	Chemaxon
logS	0.79	ALOGPS
pKa (Strongest Acidic)	3.78	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	57.53 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	18.84 m³·mol^-1	Chemaxon
Polarizability	8.05 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Lactic acid

Structure for Lactic acid

Collision Cross Sections (CCS)