This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Quinate

PubChem CID: 6508

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms quinic acid, 77-95-2, D-(-)-Quinic acid, (-)-quinic acid, quinate, Chinic acid, Kinic acid, Chinasaure, D-QUINIC ACID, D(-)-Quinic acid, L-Quinic acid, L-Quinate, MFCD00003864, (3r,5r)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid, (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid, Rel-Quinic Acid, CHEBI:17521, NSC1115, SpecPlus_000419, NSC59258, (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid, (-)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, DivK1c_006515, 058C04BGYI, Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-, NSC-59258, 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))-, SDCCGMLS-0066613.P001, (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid, 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid (1R-(1alpha,3alpha,4alpha,5beta), Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1theta-(1alpha,3alpha,4alpha,5beta))-, 1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylic acid, Quinicacid, Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1alpha,3R,4alpha,5R)-, D-(-)-Kinic Acid, D-(-)-Chinic Acid, EINECS 201-072-8, NSC 59258, UNII-058C04BGYI, Chinate, Kinate, 1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylate, 4gui, 4iuo, Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1.alpha.,3R,4.alpha.,5R)-, (-)Quinic acid, Quinic acid, D-, QIC, D-(-)-Quinic-acid, Spectrum_001413, Spectrum2_001790, Spectrum3_001349, Spectrum4_001867, Spectrum5_000434, QUINIC ACID [MI], bmse000306, SCHEMBL39556, BSPBio_003137, KBioGR_002336, KBioSS_001893, SPECTRUM310018, MLS002207201, QUINIC ACID [USP-RS], QUINIC ACID [WHO-DD], SPBio_001719, CHEMBL465398, MEGxp0_001735, SCHEMBL1286207, SCHEMBL1286208, SCHEMBL7923331, D-(-)-Quinic acid, 98%, SCHEMBL23845421, ACon1_001963, CHEBI:26490, D-(-)-Quinic acid (Standard), HY-N0464R, KBio1_001459, KBio2_001893, KBio2_004461, KBio2_007029, KBio3_002357, DTXSID70998288, HMS3885A12, HY-N0464, NSC-1115, BBL033519, BDBM50485632, CCG-38438, s3886, STK801928, (-) Quinic acid, analytical standard, AKOS005622501, FQ15911, NCGC00178246-01, NCGC00178246-02, 1ST40055, BP-12304, DA-62619, PD087258, SMR001306762, VS-12119, CS-0008991, Q0009, C00296, D-(-)-Quinic acid, purum, >=98.0% (T), EN300-197153, H10089, Q424931, 883DE888-EC82-454C-B69C-8B1F9AC6DAA9, Z1255382952, (1R,3R,4R,5R)-(-)-Tetrahydroxycyclohexanecarboxylic acid, (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylicacid, (1, A,3R,4, A,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, (3R,5R)-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid, Quinic acid, United States Pharmacopeia (USP) Reference Standard, (-)-QUINIC ACID (CONSTITUENT OF CRANBERRY LIQUID PREPARATION) [DSC], (1alpha,3R,4alpha,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, Quinic Acid, Pharmaceutical Secondary Standard, Certified Reference Material, Cyclohexanecarboxylic acid,3,4,5-tetrahydroxy-, (1.alpha.,3.alpha.,4.alpha.,5.beta.)-, 7729-33-1, Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1.alpha., 3.alpha.,4.alpha.,5.beta.)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 118.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCCCC1
Np Classifier Class Shikimic acids and derivatives, Simple phenolic acids
Deep Smiles OC[C@H]O)CCC[C@H]6O)))O)C=O)O
Heavy Atom Count 13.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 203.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp -2.4
Superclass Organic oxygen compounds
Subclass Alcohols and polyols
Gsk 4 400 Rule True
Molecular Formula C7H12O6
Scaffold Graph Node Bond Level C1CCCCC1
Prediction Swissadme 0.0
Inchi Key AAWZDTNXLSGCEK-LNVDRNJUSA-N
Silicos It Class Soluble
Fcsp3 0.8571428571428571
Logs -0.253
Rotatable Bond Count 1.0
State Solid
Logd -1.66
Synonyms Chinic acid, D-Quinic acid, Kinic acid, (-)-Quinic acid, Chinate, D-Quinate, Kinate, (-)-Quinate, Quinate, (1alpha,3R,4alpha,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, (1Α,3R,4α,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid, 1,3,4,5-Tetrahydroxycyclohexane-1-carboxylic acid, 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid, D-(-)-Quinic acid, Hexahydro-1,3,4,5-tetrahydroxybenzoic acid, Quinic acid, chinic acid, kinic acid, quinic acid, quinic-acid
Esol Class Highly soluble
Functional Groups CC(=O)O, CO
Compound Name Quinate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 192.063
Formal Charge 0.0
Monoisotopic Mass 192.063
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 192.17
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -0.020485800000000165
Inchi InChI=1S/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
Smiles C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Quinic acids and derivatives
Np Classifier Superclass Phenolic acids (C6-C1)

Back to Browse   Back to Home