Standard Compound Records

Database Entry: cq_00707

2D-Structure

3D-Structure

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Basic Information

Name:L-Gulono-1,4-lactone;L-Gulono-gamma-lactone;gamma-Gulonolactone;L-Gulonic acid gamma-lactone;L-Gulonolactone
Synonyms:L-Gulono-1,4-lactone;L-Gulono-gamma-lactone;gamma-Gulonolactone;L-Gulonic acid gamma-lactone;L-Gulonolactone;1128-23-0;C01040;(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one;(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-oxolan-2-one
Molecular Weight:178.14
Formula:C6H10O6
CAS:1128-23-0
Isomeric SMILES:C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
Canonical SMILES:C(C(C1C(C(C(=O)O1)O)O)O)O
InChI:InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:632.06 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.05 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01040
PubChem SID:4282
PubChem CID:439373
ChemIDplus:
CHEBI:17587
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|L_gulonolactone|

NMR related

MMCD Experimental_NMR: expnmr_00231 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222121,16,20,105581.2N_AN_AN_A
2C3212022,19,15,93370.8N_AN_AN_A
3O161522,171212N_AN_AN_AN_A
4C3201922,18,14,82268.8N_AN_AN_A
5C3191821,17,13,74472.6N_AN_AN_A
6O151421,499N_AN_AN_AN_A
7C4171616,19,1166173.5N_AN_AN_A
8C2181720,12,5,61164.6N_AN_AN_A
9O141320,388N_AN_AN_AN_A
10O131219,21010N_AN_AN_AN_A
11O1110171111N_AN_AN_AN_A
12O121118,177N_AN_AN_AN_A
13H10922N_AN_A4.45N_AN_AN_A
14H9821N_AN_A3.9N_AN_AN_A
15H8720N_AN_A3.89N_AN_AN_A
16H7619N_AN_A4.11N_AN_AN_A
17H5518N_AN_A3.555N_AN_AN_A
18H6518N_AN_A3.805N_AN_AN_A
19H4415N_AN_A4.81N_AN_AN_A
20H3314N_AN_A4.81N_AN_AN_A
21H2213N_AN_A4.14N_AN_AN_A
22H1112N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:178.047738054
C13N14 Mass data:184.06786708
C12N15 Mass data:178.047738054
C13N15 Mass data:184.06786708

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bbr; bja; bma; bme; bps; bur; cal; cgb; daga; dame; dcin; dcnb; ddha; dmgr; dncr; dyli; eath; ehvu; emtr; eosa; eppa; esbi; estu; etae; gox; lpn; map; mlo; msu; oih; pmu; psb; psp; pst; pto; pub; rba; rno; rpa; rso; sco; sil; sme; tcr; xac; xcb; xcc; xcv; xfa; xft; xoo; zmo; aau; aav; ajs; azo; bmf; bpm; bta; bxe; ccr; emte; fra; gbe; hso; ko; lma; mmr; mmu; pat; pfo; pol; rde; reh; ret; reu; rpb; sus; syg; tbr; xla; aba; acr; afm; ani; aor; apl; bbt; bcn; bcy; bra; cfa; csa; gga; har; kra; oan; pic; pla; rrs; sen; smd; stp; syr; syx; tet; xau; xom
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_01878||cq_00762||cq_02895||cq_03016||cq_02027|
Comments: