Molecule

ovothiol A

AlkaPlorer ID: AK018573

Synonym: '5-mercapto-3-methyl-L-histidine', 'L-Ovothiol A', 'Ovothiol A', '5-mercapto-3-methylhistidine', '1-N-Methyl-4-mercaptohistidine', '108418-13-9'

IUPAC Name: (2S)-2-amino-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoic acid

Structure

SMILES: CN1C=NC(S)=C1C[C@H](N)C(=O)O

InChI: InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)/t4-/m0/s1

InChIKey: XWKKYVJREGXHFO-BYPYZUCNSA-N

Reference

Ovothiols, a family of redox-active mercaptohistidine compounds from marine invertebrate eggs

PubChem CID: 130131

CAS: 108418-13-9

LOTUS: LTS0212345

SuperNatural Ⅲ: SN0441915-02

NPASS: NPC194342

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Bipolaris sorokiniana	Bipolaris	Pleosporaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
Setaria italica	Setaria	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Trypanosoma brucei	Trypanosoma	Trypanosomatidae	Trypanosomatida	Kinetoplastea	Euglenozoa	None	Eukaryota
Sylvicapra grimmia	Sylvicapra	Bovidae	Artiodactyla	Mammalia	Chordata	Metazoa	Eukaryota
Senecio vulgaris	Senecio	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 201.251

TPSA？: 81.14

MolLogP？: -0.3368

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT014675	C[SAH].N[C@@H](Cc1[nH]cnc1S)C(=O)O>>Cn1cnc(S)c1C[C@H](N)C(=O)O	RXN-15847