Standard Compound Records

Database Entry: cq_00371

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Hypotaurine;2-Aminoethanesulfinic acid
Synonyms:Hypotaurine;2-Aminoethanesulfinic acid;300-84-5;Ethanesulfinic acid, 2-amino-;2-aminoethanesulfinic acid;HMDB00965;;2-Aminoethylsulfinate;2-Aminoethylsulfinic acid;2-amino-Ethanesulfinate;2-amino-Ethanesulfinic acid;2-aminoethanesulfinate;Cystaminesulfinate;Cystaminesulfinic acid
Molecular Weight:109.14748
Formula:C2H7NO2S
CAS:300-84-5
Isomeric SMILES:C(CS(=O)O)N
Canonical SMILES:C(CS(=O)O)N
InChI:InChI=1/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
Experimental Water Solubility:
Predicted Water Solubility:38.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.19 [Predicted by ALOGPS]; -2.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00519
PubChem SID:685086
PubChem CID:107812
ChemIDplus:000300845
CHEBI:16668
HMDB:|HMDB00965|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00329 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00965||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2131011,12,6,72259.3N_AN_AN_A
2S11813,9,866N_AN_AN_AN_A
3C212913,10,4,51135.9N_AN_AN_A
4O9611,144N_AN_AN_AN_A
5O851154N_AN_AN_AN_A
6N10712,2,333N_AN_AN_AN_A
7H6413N_AN_A2.83N_AN_AN_A
8H7413N_AN_A2.83N_AN_AN_A
9H4312N_AN_A2.99N_AN_AN_A
10H5312N_AN_A2.99N_AN_AN_A
11H119N_AN_A2.0N_AN_AN_A
12H2210N_AN_A2.0N_AN_AN_A
13H3210N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00965||

C12N14 Mass data:109.019749164
C13N14 Mass data:111.02645884
C12N15 Mass data:110.016784057
C13N15 Mass data:112.023493733

Miscellanea

Order_Status:DONE
Organism:afu; ape; ath; ava; bbr; bca; bfs; bme; bpa; bth; cal; cme; cne; cpe; cps; daga; dame; dbmo; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dre; dsba; dsmi; dspd; dtni; dyli; eath; ebna; ecc; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; pba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gsu; hsa; ilo; lin; lla; lmf; lmo; lpl; mac; map; mba; mbo; mmu; mpa; mtc; mtu; nfa; nph; pmt; ppr; rno; sce; sco; sfl; sfx; sma; syn; vch; vfi; vpa; vvu; vvy; aau; bfr; bmf; bxe; cpf; cpr; dcbr; eci; ecp; epba; fal; fra; ftf; ftl; gme; hch; ko; lwe; mav; mkm; mmc; msm; mva; osa; pat; ptr; reu; rha; rme; sat; sbo; sdy; ssc; ssn; syg; afm; ani; aor; cba; cbf; cbh; cbo; cel; cfa; ecv; ftw; gga; lip; llm; mbb; mgi; mjl; pic; pmf; sdn; sfv; shn; spu; syr; yen
Location:
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: