Standard Compound Records

Database Entry: cq_00357

2D-Structure

3D-Structure

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Basic Information

Name:Erythritol;Erythrol;Phycitol;Phycite;Erythrite
Synonyms:Erythritol;Erythrol;Phycitol;Phycite;Erythrite;1,2,3,4-Butanetetrol, (2R,3S)-rel-;1,2,3,4-Butanetetrol, (R*,S*)-;1,2,3,4-Butanetetrol, (theta,S)-;10030-58-7;149-32-6;188346-77-2;Antierythrite;C*Eridex;CCRIS 7901;EINECS 205-737-3;ERYTHRITOL;Erythrit;Erythritol, meso-;Erythrol (VAN);L-Erythritol;Mesoerythritol;NIK 242;NSC 8099;Paycite;meso-Erythritol;butane-1,2,3,4-tetrol
Molecular Weight:122.1198
Formula:C4H10O4
CAS:10030-58-7;149-32-6;188346-77-2
Isomeric SMILES:C(C(C(CO)O)O)O
Canonical SMILES:C(C(C(CO)O)O)O
InChI:InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
Experimental Water Solubility:610 mg/mL at 22 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1130 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.29 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.02 [Predicted by ALOGPS]; -2.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00503
PubChem SID:152169
PubChem CID:8998
ChemIDplus:000149326
CHEBI:17113
HMDB:|HMDB02994|
PDB Component ID:|DTL|
MetaCyc ID:|ERYTHRITOL|
UM-BBD ID:
BMRB ID:|meso_erythritol|

NMR related

MMCD Experimental_NMR: expnmr_00093 ||

HMDB_EXPERIMENTAL_HNMR: HMDB02994||

HMDB_EXPERIMENTAL_HSQC: HMDB02994||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C317818,15,13,93374.675.724N_AN_A
2C318817,16,14,104374.675.724N_AN_A
3C215717,11,5,61164.170.944N_AN_A
4O13617,377N_AN_AN_AN_A
5C216718,12,7,82164.170.944N_AN_A
6O14618,487N_AN_AN_AN_A
7O11515,155N_AN_AN_AN_A
8O12516,265N_AN_AN_AN_A
9H9417N_AN_A3.384.648N_AN_A
10H10418N_AN_A3.384.648N_AN_A
11H5315N_AN_A3.5554.446N_AN_A
12H6315N_AN_A3.8055.244N_AN_A
13H7316N_AN_A3.5554.446N_AN_A
14H8316N_AN_A3.8055.244N_AN_A
15H3213N_AN_A4.812.679N_AN_A
16H4214N_AN_A4.812.679N_AN_A
17H1111N_AN_A4.780.266N_AN_A
18H2112N_AN_A4.780.266N_AN_A

Mass Spectra related

C12N14 Mass data:122.057908809
C13N14 Mass data:126.071328161
C12N15 Mass data:122.057908809
C13N15 Mass data:126.071328161

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;hmdb
Similar Structure:|cq_10490|
Comments: