Standard Compound Records

Database Entry: cq_00332

2D-Structure

3D-Structure

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Basic Information

Name:Ribitol;Adonitol
Synonyms:Ribitol;Adonitol;1,2,3,4,5-Pentanepentol;28296-13-1;4-01-00-02832 (Beilstein Handbook Reference);488-81-3;84709-28-4;Adonit;Adonite;BRN 1720524;EINECS 207-685-7;NSC 16868;Pentitol;pentane-1,2,3,4,5-pentol;HMDB00508;
Molecular Weight:152.14578
Formula:C5H12O5
CAS:28296-13-1;488-81-3;84709-28-4
Isomeric SMILES:C(C(C(C(CO)O)O)O)O
Canonical SMILES:C(C(C(C(CO)O)O)O)O
InChI:InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
Experimental Water Solubility:936 mg/mL [HMP experimental]
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 659 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.52 [Predicted by ALOGPS]; -3.2 [Predicted by PubChem via XLOGP]; -2.56 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00474
PubChem SID:153529
PubChem CID:827
ChemIDplus:000488813
CHEBI:15963
HMDB:|HMDB00508|
PDB Component ID:
MetaCyc ID:|RIBITOL||L-ARABITOL|
UM-BBD ID:
BMRB ID:|adonitol|

NMR related

MMCD Experimental_NMR: expnmr_00006 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00508||

HMDB_EXPERIMENTAL_HSQC: HMDB00508||

HMDB_PREDICTED_HNMR: HMDB00508 ||

HMDB_PREDICTED_CNMR: HMDB00508 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3221220,21,17,125573.079.344N_A73.9
2C3201122,18,15,104372.480.212N_A75.2
3C3211122,19,16,113372.480.220N_A75.2
4O17922,51010N_AN_AN_AN_A
5C2181020,13,6,72164.471.039N_A65.8
6O15820,398N_AN_AN_AN_A
7C2191021,14,8,91164.471.045N_A65.8
8O16821,488N_AN_AN_AN_A
9O13718,176N_AN_AN_AN_A
10O14719,266N_AN_AN_AN_A
11H12622N_AN_A3.374.297N_AN_A
12H10520N_AN_A3.384.623N_AN_A
13H11521N_AN_A3.384.623N_AN_A
14H6418N_AN_A3.5554.469N_AN_A
15H7418N_AN_A3.8055.005N_AN_A
16H8419N_AN_A3.5554.469N_AN_A
17H9419N_AN_A3.8055.006N_AN_A
18H5317N_AN_A4.81-0.431N_AN_A
19H3215N_AN_A4.812.784N_AN_A
20H4216N_AN_A4.812.782N_AN_A
21H1113N_AN_A4.780.351N_AN_A
22H2114N_AN_A4.780.350N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00508||

C12N14 Mass data:152.068473496
C13N14 Mass data:157.085247685
C12N15 Mass data:152.068473496
C13N15 Mass data:157.085247685

Miscellanea

Order_Status:DONE
Organism:map; hsa; atc; atu; bja; bmb; bme; bmf; bms; bxe; cal; ko; ret; rle; rsp; babo262698; bjap224911; bmel29459; bmel359391; goxy290633; rsph272943; eco; efae226185; hinf71421; meta; mhyo295358; mjan243232; sent209261; sent295319; sent90370; smel382; spne1313; spne170187; spyo160490; styp99287; twhi203267; ypes187410; ypes229193; ypes632; ypse273123; bbt; bra; eath; ezma; pic
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_01218||cq_03003||cq_00272||cq_00382|
Comments: