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((13)C5,(15)N)-valine

AlkaPlorer ID: AK000094

Synonym: 'Val', 'DL-valine', 'L-Val', '2-Amino-3-methylbutyric acid', 'VALINE', 'L-Valin', 'L-(+)-alpha-Aminoisovaleric acid', 'L-alpha-Amino-beta-methylbutyric acid', 'Valin', 'V', '(2S)-2-amino-3-methylbutanoic acid', 'L-valine', '(S)-valine', '640-68-6', 'D-Valine', '72-18-4', 'valine', 'd-valine', 'Hval', '2-amino-3-methylbutanoic acid', 'L-Valine', 'valina'

IUPAC Name: (2R)-2-amino-3-methylbutanoic acid

Structure

SMILES: CC(C)[C@@H](N)C(=O)O

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InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1

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InChIKey: KZSNJWFQEVHDMF-SCSAIBSYSA-N

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Reference

PubChem CID: 6971095

CAS: 516-06-3

SuperNatural Ⅲ: SN0199728-02

NPASS: NPC132307

Source

Species Genus Family Order Class Phylum Kingdom Domain
Ginkgo biloba Ginkgo Ginkgoaceae Ginkgoales Ginkgoopsida Streptophyta Viridiplantae Eukaryota
Sinapis alba Sinapis Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Taraxacum platycarpum Taraxacum Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Calvatia gigantea Calvatia Lycoperdaceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota
Brassica juncea Brassica Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Taraxacum coreanum Taraxacum Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Tussilago farfara Tussilago Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aloe spicata Aloe Asphodelaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Angelica gigas Angelica Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Allium sativum Allium Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Taraxacum officinale Taraxacum Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Calvatia fenzlii Calvatia Lycoperdaceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota
Taraxacum mongolicum Taraxacum Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Calvatia lilacina Calvatia Lycoperdaceae Agaricales Agaricomycetes Basidiomycota Fungi Eukaryota
Angelica sinensis Angelica Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aloe ferox Aloe Asphodelaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Angelica acutiloba Angelica Apiaceae Apiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aloe africana Aloe Asphodelaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 117.14799999999998

TPSA？: 63.32000000000001

MolLogP？: 0.0543

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Histone deacetylase 6 Inhibition -33.4 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 1.7 % 10.6019/CHEMBL4808148
Homo sapiens L-type amino acid transporter 1 Activity 41.0 % 10.1021/acs.jmedchem.8b01007
Homo sapiens L-type amino acid transporter 1 IC50 50000000.0 nM 10.1021/acs.jmedchem.8b01007
Homo sapiens L-type amino acid transporter 1 Inhibition 11.0 % 10.1021/acs.jmedchem.8b01007
Homo sapiens Prelamin-A/C Potency 19952.6 nM None
Homo sapiens Proton-coupled amino acid transporter 1 Ki 100000000.0 nM 10.1016/j.bmc.2011.08.058
Homo sapiens Proton-coupled amino acid transporter 1 pKi -2.0 mM 10.1016/j.bmc.2011.08.058
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 2511.9 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 16.0 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.09 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.22 % 10.21203/rs.3.rs-23951/v1

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT002011 CC(=O)C(=O)O.CC(C)[C@@H](N)C(=O)O>>CC(C)C(=O)C(=O)O.C[C@@H](N)C(=O)O None
AKRT002303 CC(=O)NC(C(=O)O)C(C)C>>CC(C)[C@@H](N)C(=O)O enzymemap_77909
AKRT002513 CC(=O)N[C@@H](C(=O)O)C(C)C>>CC(=O)O.CC(C)[C@@H](N)C(=O)O None
AKRT002514 CC(=O)N[C@@H](C(=O)O)C(C)C>>CC(C)[C@@H](N)C(=O)O enzymemap_77916
AKRT004056 CC(=O)O.CC(C)[C@@H](N)C(=O)O>>CC(=O)NC(C(=O)O)C(C)C enzymemap_77909
AKRT004057 CC(=O)O.CC(C)[C@@H](N)C(=O)O>>CC(=O)N[C@@H](C(=O)O)C(C)C None
AKRT004497 CC(=O)[CoA].CC(C)[C@@H](N)C(=O)O>>CC(=O)N[C@@H](C(=O)O)C(C)C enzymemap_30761
AKRT004847 CC(C)(CN)C(=O)O>>CC(C)[C@@H](N)C(=O)O enzymemap_86770
AKRT005367 CC(C)C(=O)C(=O)O>>CC(C)[C@@H](N)C(=O)O enzymemap_22792
AKRT006153 CC(C)[C@@H](N)C(=O)O.CC(C)[C@@H](N)C(=O)O>>CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)O)C(C)C enzymemap_90705
AKRT006154 CC(C)[C@@H](N)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>CC(C)[C@@H](N)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O RXN-22844
AKRT006155 CC(C)[C@@H](N)C(=O)O.O=C(O)CCC(=O)[CoA]>>CC(C)[C@H](C(=O)O)N1C(=O)CCC1=O MNXR134037
AKRT006156 CC(C)[C@@H](N)C(=O)O>>CC(C)(CN)C(=O)O enzymemap_86770
AKRT006157 CC(C)[C@@H](N)C(=O)O>>CC(C)C(=O)C(=O)O 37219
AKRT006158 CC(C)[C@@H](N)C(=O)O>>CC(C)[C@H](N)C(=O)O None
AKRT006159 CC(C)[C@@H](N)C(=O)O>>CC(CN)CC(=O)O enzymemap_86770
AKRT006160 CC(C)[C@@H](N)C(=O)O>>CCC[C@@H](N)C(=O)O enzymemap_86794
AKRT006161 CC(C)[C@@H](N)C(=O)O>>CCC[C@H](N)C(=O)O enzymemap_86770
AKRT006162 CC(C)[C@@H](N)C(=O)O>>CC[C@@](C)(N)C(=O)O enzymemap_86794
AKRT006163 CC(C)[C@@H](N)C(=O)O>>CC[C@](C)(N)C(=O)O enzymemap_86770
AKRT006164 CC(C)[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O>>CC(C)[C@@H](N)C(=O)O enzymemap_51122
AKRT006168 CC(C)[C@@H](NC(=O)CCl)C(=O)O>>CC(C)[C@@H](N)C(=O)O enzymemap_77896
AKRT006169 CC(C)[C@@H](NC(=O)CN)C(=O)O>>CC(C)[C@@H](N)C(=O)O enzymemap_64688
AKRT006174 CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)O>>CC(C)[C@@H](N)C(=O)O enzymemap_77203
AKRT006175 CC(C)[C@@H](NC(N)=O)C(=O)O>>CC(C)[C@@H](N)C(=O)O enzymemap_77858
AKRT006321 CC(C)[C@H](N)C(=O)O>>CC(C)[C@@H](N)C(=O)O None
AKRT006473 CC(CN)CC(=O)O>>CC(C)[C@@H](N)C(=O)O enzymemap_86770
AKRT009562 CCC[C@@H](N)C(=O)O>>CC(C)[C@@H](N)C(=O)O enzymemap_86794
AKRT009586 CCC[C@H](N)C(=O)O>>CC(C)[C@@H](N)C(=O)O enzymemap_86770
AKRT009845 CC[C@@](C)(N)C(=O)O>>CC(C)[C@@H](N)C(=O)O enzymemap_86794
AKRT010300 CC[C@](C)(N)C(=O)O>>CC(C)[C@@H](N)C(=O)O enzymemap_86770