Standard Compound Records

Database Entry: cq_01362

2D-Structure

3D-Structure

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Basic Information

Name:Glyceraldehyde;2,3-Dihydroxypropionaldehyde;2,3-Dihydroxypropanal;Glycerose;Aldotriose
Synonyms:Glyceraldehyde;2,3-Dihydroxypropionaldehyde;2,3-Dihydroxypropanal;Glycerose;Aldotriose;3-01-00-03282 (Beilstein Handbook Reference);367-47-5;56-82-6;AI3-24475;BRN 0635844;DL-GLYC;DL-Glyceraldehyde;DLG;EINECS 200-290-0;EINECS 206-695-9;GLYCERALDEHYDE;Glyceraldehyde, (+-)-;Glyceric aldehyde;Glycerinaldehyde;Glycerinformal;NSC 67934;Propanal, 2,3-dihydroxy-;Propionaldehyde, 2,3-dihydroxy-;U 1188;alpha,beta-Dihydroxypropionaldehyde;2,3-dihydroxypropanal;HMDB01051;
Molecular Weight:90.07794
Formula:C3H6O3
CAS:367-47-5;56-82-6
Isomeric SMILES:C(C(C=O)O)O
Canonical SMILES:C(C(C=O)O)O
InChI:InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1
Experimental Water Solubility:17 mg/mL [HMP experimental]
Predicted Water Solubility:195.0 mg/mL [MEYLAN,WM et al. (1996)]; 702 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.62 [Predicted by ALOGPS]; -1.3 [Predicted by PubChem via XLOGP]; -1.07 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02154
PubChem SID:148791
PubChem CID:751
ChemIDplus:000056826
CHEBI:5445
HMDB:|HMDB01051|
PDB Component ID:
MetaCyc ID:|GLYCERALD|
UM-BBD ID:
BMRB ID:|D_L_glyceraldehyde|

NMR related

MMCD Experimental_NMR: expnmr_00249 ||

HMDB_EXPERIMENTAL_HSQC: HMDB01051||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121111,10,9,63392.1N_AN_AN_A
2C2111012,8,4,52259.2N_AN_AN_A
3C310912,7,311200.5N_AN_AN_A
4O9812,266N_AN_AN_AN_A
5O8711,155N_AN_AN_AN_A
6O761044N_AN_AN_AN_A
7H6512N_AN_A4.17N_AN_AN_A
8H4411N_AN_A3.885N_AN_AN_A
9H5411N_AN_A4.135N_AN_AN_A
10H3310N_AN_A9.72N_AN_AN_A
11H229N_AN_A4.14N_AN_AN_A
12H118N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01051||

C12N14 Mass data:90.0316940589
C13N14 Mass data:93.0417585723
C12N15 Mass data:90.0316940589
C13N15 Mass data:93.0417585723

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; agro; anthra; asp62977; asp76114; avar240292; bant260779; bant261594; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cpel335992; cper1502; cpne182082; ctep194439; ctet212717; cvio243365; ecar218491; eco; ecol199310; ecol83334-1; ecoo157; efae226185; fnuc190304; gkau235909; hche349521; hinf71421; hmar272569; hpyl85963; hsp64091; human; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lxyl281090; meta; mlot381; mmaz192952; msme246196; mxan246197; neur228410; nmen491; nmen65699; noce323261; nwin323098; oihe182710; paer287; parc259536; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; psp117; psyr223283; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur282458; saur282459; saur93062; save227882; scoe1902; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; ssol2287; ssp84588; sthe264199; sthe299768; styp99287; taci2303; tden243275; tmar2336; tten119072; tvol50339; vcho243277; vcho; vvul196600; vvul216895; xfas183190; ypes229193; ypse273123; zmob264203
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_01506||cq_00410|
Comments: