Standard Compound Records

Database Entry: cq_00214

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Quinate;Quinic acid;Kinic acid;Chinic acid
Synonyms:Quinate;Quinic acid;Kinic acid;Chinic acid;(-)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid;1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid (1R-(1alpha,3alpha,4alpha,5beta);77-95-2;Chinasaure;Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-;Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1R-(1-alpha,3-alpha,4-alpha,5-beta))-;Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-;Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1theta-(1alpha,3alpha,4alpha,5beta))-;D-QUINIC ACID;EINECS 201-072-8;(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;L-Quinic acid;L-Quinate
Molecular Weight:192.16658
Formula:C7H12O6
CAS:77-95-2
Isomeric SMILES:C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
Canonical SMILES:C1C(C(C(CC1(C(=O)O)O)O)O)O
InChI:InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
Experimental Water Solubility:290 mg/mL at 9 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:743 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.19 [RADZICKA,A & WOLFENDEN,R (1988)]
Predicted LogP(octanol-water):-2.46 [Predicted by ALOGPS]; -2.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00296
PubChem SID:149472
PubChem CID:6508
ChemIDplus:000077952
CHEBI:17521
HMDB:|HMDB03072|
PDB Component ID:
MetaCyc ID:|QUINATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00356 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4251719,20,21,187776.2N_AN_AN_A
2C4191325,14,1366177.0N_AN_AN_A
3C2201425,22,6,71139.1N_AN_AN_A
4C2211425,23,8,92139.1N_AN_AN_A
5O181225,51313N_AN_AN_AN_A
6O14919,11111N_AN_AN_AN_A
7O138191211N_AN_AN_AN_A
8C3221520,24,15,103362.4N_AN_AN_A
9C3231521,24,16,114362.4N_AN_AN_A
10C3241622,23,17,125584.8N_AN_AN_A
11O151022,288N_AN_AN_AN_A
12O161023,398N_AN_AN_AN_A
13O171124,41010N_AN_AN_AN_A
14H6520N_AN_A1.845N_AN_AN_A
15H7520N_AN_A2.095N_AN_AN_A
16H8521N_AN_A1.845N_AN_AN_A
17H9521N_AN_A2.095N_AN_AN_A
18H10622N_AN_A3.25N_AN_AN_A
19H11623N_AN_A3.25N_AN_AN_A
20H12724N_AN_A3.33N_AN_AN_A
21H5418N_AN_A2.0N_AN_AN_A
22H1114N_AN_A12.35N_AN_AN_A
23H2215N_AN_A4.81N_AN_AN_A
24H3216N_AN_A4.81N_AN_AN_A
25H4317N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:192.063388118
C13N14 Mass data:199.086871982
C12N15 Mass data:192.063388118
C13N15 Mass data:199.086871982

Miscellanea

Order_Status:DONE
Organism:aci; map; psp; gbe; ko; pen; reh; afer243159; agro; anae240017; anthra; asp62977; avar240292; baph198804; bcer226900; bcer288681; bmel359391; caulo; cglu196627-1; cglu196627; cjei306537; cpel335992; ctet212717; ddes207559; fnuc190304; gkau235909; goxy290633; hduc233412; hinf281310; hmar272569; iloi283942; mace188937; meta; ngon242231; nmul323848; noce323261; nwin323098; oihe182710; pacn267747; parc259536; pcar338963; pflu205922; phal326442; pmar74546; reut264198; rpal258594; rrub269796; save227882; sboy300268; scoe1902; sdys300267; selo1140; sent321314; sepi176280; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tden326298; vcho243277; vfis312309; vpar223926; xaxo190486; xcam314565; afm; ani; aor; dncr; ecc; ece; eci; ecj; eco; ecs; ent; pmb; pmc; pme; pmf; pmg; sdy; sec; sfl; sfv; sfx; ssn; stm
Location:Fridge C UW Box 1 B3
Isomer:
Salt:
Data Source:kegg;tair;biocyc;hmdb
Similar Structure:
Comments: