Standard Compound Records

Database Entry: cq_00613

2D-Structure

3D-Structure

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Basic Information

Name:(R,R)-Tartaric acid;(R,R)-Tartrate;L-Tartaric acid;Tartaric acid;Tartrate;2,3-Dihydroxybutanedioic acid;(2R,3R)-Tartaric acid;(+)-Tartaric acid
Synonyms:(R,R)-Tartaric acid;(R,R)-Tartrate;L-Tartaric acid;Tartaric acid;Tartrate;2,3-Dihydroxybutanedioic acid;(2R,3R)-Tartaric acid;(+)-Tartaric acid;(+)-(R,R)-Tartaric acid;(+)-L-Tartaric acid;(2R,3R)-(+)-Tartaric acid;1,2-Dihydroxyethane-1,2-dicarboxylic acid;1336-18-1;8014-54-8;8059-77-6;87-69-4;AI3-06298;Acidum tartaricum;Baros;Butanedioic acid, 2,3-dihydroxy- (2R,3R)-;Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*))-;Dextrotartaric acid;EINECS 201-766-0;Kyselina 2,3-dihydroxybutandiova [Czech];Kyselina vinna [Czech];L-(+)-Tartaric acid;NSC 62778;Natural tartaric acid;TARTARIC ACID;Tartaric acid (VAN);Tartaric acid [USAN:JAN];Tartaric acid, L-;Tartaric acid, L-(+)-;Threaric acid;d-Tartaric acid;d-alpha,beta-Dihydroxysuccinic acid;tartaric acid;2,3-dihydroxybutanedioic acid;HMDB00956;;(+)-(2R,3R)-Tartaric acid;(+)-tartarate;(1R,2R)-1,2-Dihydroxyethane-1,2-dicarboxylic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;(2R,3R)-2,3-dihydroxysuccinic acid;(2R,3R)-2,3-tartaric acid;(2R,3R)-Tartarate;(R,R)-(+)-tartaric acid;(R,R)-tartarate;2,3-Dihydroxybutanedioate;2,3-dihydroxy-succinate;2,3-dihydroxy-succinic acid;2,3-dihydroxysuccinic acid;L(+)-tartaric acid;L-tartarate;L-threaric acid;TAR;TLA;Tartarate;Weinsaeure
Molecular Weight:150.08684
Formula:C4H6O6
CAS:1336-18-1;8014-54-8;8059-77-6;87-69-4
Isomeric SMILES:C(C(C(=O)O)O)(C(=O)O)O
Canonical SMILES:C(C(C(=O)O)O)(C(=O)O)O
InChI:InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1
Experimental Water Solubility:582 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:161 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.00 [MEYLAN,WM & HOWARD,PH (1995)]; -1.26 [Predicted by ALOGPS]; -2.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00898
PubChem SID:149907
PubChem CID:875
ChemIDplus:000087694
CHEBI:15671
HMDB:|HMDB00956|
PDB Component ID:|TLA|
MetaCyc ID:|D-TARTRATE||TARTRATE|
UM-BBD ID:
BMRB ID:|L_tartaric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00240 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00956||

HMDB_PREDICTED_HNMR: HMDB00956 ||

HMDB_PREDICTED_CNMR: HMDB00956 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C41379,7,1533173.0N_AN_AN_A
2O9513,177N_AN_AN_AN_A
3O741387N_AN_AN_AN_A
4C315813,11,16,51174.3N_AN_AN_A
5O11615,355N_AN_AN_AN_A
6C316815,12,14,62174.3N_AN_AN_A
7O12616,465N_AN_AN_AN_A
8C414716,10,843173.0N_AN_AN_A
9O10514,297N_AN_AN_AN_A
10O8414107N_AN_AN_AN_A
11H5315N_AN_A4.5N_AN_AN_A
12H6316N_AN_A4.5N_AN_AN_A
13H119N_AN_A12.35N_AN_AN_A
14H3211N_AN_A4.14N_AN_AN_A
15H4212N_AN_A4.14N_AN_AN_A
16H2110N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00956||

C12N14 Mass data:150.016437925
C13N14 Mass data:154.029857276
C12N15 Mass data:150.016437925
C13N15 Mass data:154.029857276

Miscellanea

Order_Status:DONE
Organism:atc; atu; bbr; bcl; bha; bja; bld; bli; bma; bpa; bpe; bps; bur; cne; dcnb; dmgr; dncr; eath; ecc; ece; ecj; eco; ecs; ehi; ehvu; lpl; map; mlo; msu; oih; pfl; pha; psb; psp; pst; reu; rpa; rso; rsp; sec; sfl; sfx; sme; spt; sth; stm; stt; sty; wsu; ype; ypk; ypm; yps; hsa; aav; abo; ajs; azo; bam; bch; bcn; bpm; bsu; bte; bxe; csa; eci; ecp; ko; mag; mbu; mes; mkm; mmc; msm; nar; pde; pen; pis; pna; pol; rfr; rha; rle; rme; rpb; rpc; rpd; rru; rxy; sbo; sdy; ssn; sus; swo; ypa; ypn; aful2234; agro; bbro518; bhal86665; bjap224911; bmal243160; bpar519; bper520; bpse28450; btha57975; ecol199310; ecol83334-1; ecoo157; lpla220668; meta; mlot381; msme246196; oihe182710; phal326442; psyr223283; reut264198; rpal258594; rrub269796; rsol305; rsph272943; sboy300268; sdys300267; sfle198214; shigella; smel382; sthe292459; styp99287; ypes187410; ypes229193; ypes632; ypse273123; afm; ani; aor; bbt; bml; bmn; bmv; bpd; bpl; bra; bvi; dkwa; ecv; har; hbu; mjl; mmq; mms; mmw; mmz; mpt; pas; pcl; pnu; rsh; sfv; smd; vei; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_00394||cq_01334|
Comments: