Standard Compound Records

Database Entry: cq_00390

2D-Structure

3D-Structure

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Basic Information

Name:L-Arabinonate
Synonyms:L-Arabinonate;28223-40-7;Lyxonic acid;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid
Molecular Weight:166.1293
Formula:C5H10O6
CAS:28223-40-7;608-53-7
Isomeric SMILES:C([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
Canonical SMILES:C(C(C(C(C(=O)O)O)O)O)O
InChI:InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:257.30 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.48 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00545
PubChem SID:730456
PubChem CID:152955
ChemIDplus:028223407
CHEBI:16501
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4171619,11,1255173.0N_AN_AN_A
2C3191817,14,21,84473.8N_AN_AN_A
3O141319,399N_AN_AN_AN_A
4C3212019,16,20,103372.7N_AN_AN_A
5O161521,588N_AN_AN_AN_A
6C3201921,15,18,92271.8N_AN_AN_A
7O151420,477N_AN_AN_AN_A
8C2181720,13,6,71164.1N_AN_AN_A
9O131218,266N_AN_AN_AN_A
10O1110171010N_AN_AN_AN_A
11O121117,11110N_AN_AN_AN_A
12H8719N_AN_A4.17N_AN_AN_A
13H10921N_AN_A3.7N_AN_AN_A
14H9820N_AN_A3.38N_AN_AN_A
15H6618N_AN_A3.555N_AN_AN_A
16H7618N_AN_A3.805N_AN_AN_A
17H3314N_AN_A4.14N_AN_AN_A
18H5516N_AN_A4.81N_AN_AN_A
19H4415N_AN_A4.81N_AN_AN_A
20H2213N_AN_A4.78N_AN_AN_A
21H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:166.047738054
C13N14 Mass data:171.064512243
C12N15 Mass data:166.047738054
C13N15 Mass data:171.064512243

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bbr; bja; bma; bme; bps; cal; dame; dcin; dcnb; ddha; dmgr; dncr; dyli; eppa; gox; map; mlo; msu; pmu; psb; psp; pst; pto; pub; rba; rpa; rso; sco; sil; sme; tcr; xac; xcb; xcc; xcv; xfa; xft; xoo; zmo; aau; aav; ajs; azo; bpm; bxe; ccr; hso; ko; lma; mmr; pat; pfo; pol; rde; reh; ret; reu; rpb; sus; syg; tbr; aba; acr; afm; ani; aor; apl; bbt; bcn; bra; csa; har; kra; oan; pic; rrs; sen; smd; stp; syr; syx; xau; xom
Location:Fridge C UW Box 1 E4
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_00599||cq_00356||cq_10783||cq_03018||cq_03017||cq_10674||cq_19966|
Comments: