JAZL/ChemGist-CHON huggingface dataset:
Compound: (+)-Cromakalim
SMILES: O=C1N([C@H]2c3c(OC([C@@H]2O)(C)C)ccc(c3)C#N)CCC1
InChIKey: TVZCRIROJQEVOT-LSDHHAIUSA-N
Synonyms: (+)-Cromakalim, DTXSID301317350, 94535-51-0, RefChem:1048936, DTXCID501747167, Cromakalin, CHEMBL11684, (3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-6-carbonitrile, (3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile, NCGC00025132-01, NCGC00025132-02, Tocris-1377, Tocris-1378, SCHEMBL12833, orb1705038, 3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile, (3S,4R)-3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile, DTXSID001017959, BDBM50044253, AKOS040744858, NCGC00168470-01, MS-24088, Q3698301, (3R,4R)-3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile, (3R,4S)-3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile, (3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromane-6-carbonitrile, (cromakalim)3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile, (R)-3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile, (S)-3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile, 3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile;(Cromakalim), 3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonitrile, racemic-3-Hydroxy-2,2-dimethyl-4-(2-oxo-pyrrolidin-1-yl)-chroman-6-carbonitrile, (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonitrile
Theoretical properties:
molecular_formula: C16H18N2O3
molecular_weight: 286.33 g/mol
exact_mass: 286.13174244 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 73.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: (-)-CROMAKALIM is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cromakalim (INN) is a potassium channel-opening vasodilator.  The active isomer is levcromakalim. It acts on ATP-sensitive potassium channels and so causes membrane hyperpolarization. It can be used to treat hypertension as it will relax vascular smooth muscle to lower blood pressure. Hyperpolarisation of smooth muscle cell membranes pulls their membrane potential away from the threshold, so making it more difficult to excite them and thereby cause relaxation.
Compound: Turanose
SMILES: O=C([C@@H](O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)[C@H](O)[C@H](O)CO)CO
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
Synonyms: Turanose, 3-O-alpha-D-glucopyranosyl-D-fructose, 6D600ARY3R, CHEBI:32528, DTXSID90876998, D-Fructose, 3-O-alpha-D-glucopyranosyl-, (3S,4R,5R)-1,4,5,6-tetrahydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one, (3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one, (3S,4R,5R)-1,4,5,6-tetrahydroxy-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)hexan-2-one, (3S,4R,5R)-1,4,5,6-tetrahydroxy-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyhexan-2-one, RefChem:900761, GlyTouCan:G83837EB, DTXCID601015082, G83837EB, 208-918-5, 547-25-1, D-(+)-Turanose, Turanose (van), D-(+)-Turanose (VAN), (3S,4R,5R)-1,4,5,6-Tetrahydroxy-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexan-2-one, D-Fructose, 3-O-.alpha.-D-glucopyranosyl-, beta-turanose, NSC-1222, TURANOSE [MI], TURANOSE, D-, UNII-6D600ARY3R, SCHEMBL37172, 3-O-hexopyranosylhex-2-ulose, alpha-D-Glcp-(1->3)-D-Fru, RULSWEULPANCDV-PIXUTMIVSA-N, NSC 1222, EINECS 208-918-5, s9448, EBC-618082, SY057076, alpha-D-glucopyranosyl-(1->3)-D-fructose, HY-113334, 3-(.ALPHA.-D-GLUCOSIDO)-D-FRUCTOSE, CS-0059630, alpha-D-glucopyranose-(1->3)-beta-D-fructose, C19636, 6DC826C6-9BDF-4B8B-AB8B-1E54ECA76A55, 3-O-alpha-D-glucosyl-D-fructose; 3-O-D-glucosyl-D-fructose; 3-O-glucosyl-D-fructose, (3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexan-2-one, OTU
Theoretical properties:
molecular_formula: C12H22O11
molecular_weight: 342.30 g/mol
exact_mass: 342.11621151 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 8
heavy_atom_count: 23
topological_polar_surface_area: 197 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 168 °C
solubility: 1000 mg/mL at 25 °C
Descriptions:
pubchem: Turanose is a glycosylfructose isolated from Daphnia magna. It has a role as a Daphnia magna metabolite.
chebi: A glycosylfructose isolated from <em>Daphnia magna</em>.
wikipedia: Turanose is a reducing disaccharide.  The d-isomer is naturally occurring.  Its systematic name is α-d-glucopyranosyl-(1→3)-α-d-fructofuranose. It is an analog of sucrose not metabolized by higher plants, but rather acquired through the action of sucrose transporters for intracellular carbohydrate signaling. In addition to its involvement in signal transduction, d-(+)-turanose can also be used as a carbon source by many organisms including numerous species of bacteria and fungi.
Compound: carpipramine
SMILES: O=C(N)C1(N2CCCCC2)CCN(CCCN3c4c(cccc4)CCc5c3cccc5)CC1
InChIKey: NWPJLRSCSQHPJV-UHFFFAOYSA-N
Synonyms: carpipramine, Carbadipimidine, 5942-95-0, Carpipramina, Bay b 4343 b, Carpipraminum, 8AFK6F91EQ, DTXSID40208149, 5-(3-(4-Piperidino-4-carbamoylpiperidino)propyl)-10,11-dihydro-5(H)-dibenz(b,f)azepine, RefChem:123810, DTXCID10130640, 227-700-0, Carpipramine [INN], 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide, Carpipramine (INN), Carpipraminum [INN-Latin], Carpipramina [INN-Spanish], EINECS 227-700-0, UNII-8AFK6F91EQ, BRN 0502521, Carpipramine (free base), CARPIPRAMINE [MI], Bay b 4343b, SCHEMBL34949, 5-22-13-00540 (Beilstein Handbook Reference), CARPIPRAMINE [WHO-DD], CHEMBL2110775, SCHEMBL27478838, SCHEMBL29913255, BDBM81794, CHEBI:135729, NSC_2580, 5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(3-(4-piperidino-4-carbamoylpiperidino)propyl)-, NCGC00522040-01, CAS_5942-95-0, NS00003620, D07623, L000953, Q2940145, 1'-(3-(10,11-DIHYDRO-5H-DIBENZ(B,F)AZEPIN-5-YL)PROPYL)-(1,4'-BIPIPERIDINE)-4'-CARBOXAMIDE, 1'-[3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl][1,4'-bipiperidine]-4'-carboxamide
Theoretical properties:
molecular_formula: C28H38N4O
molecular_weight: 446.6 g/mol
exact_mass: 446.30456185 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 33
topological_polar_surface_area: 52.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carpipramine is a dibenzooxazepine.
chembl: CARPIPRAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Carpipramine (Prazinil, Defekton) is an atypical antipsychotic used for the treatment of schizophrenia and anxiety in France and Japan. In addition to its neuroleptic and anxiolytic effects, carpipramine also has hypnotic properties. It is structurally related to both tricyclics like imipramine and butyrophenones like haloperidol.
Compound: repirinast
SMILES: O=c1[nH]c2c(ccc(c2C)C)c3c1c(=O)cc(o3)C(=O)OCCC(C)C
InChIKey: NFQIAEMCQGTTIR-UHFFFAOYSA-N
Synonyms: repirinast, 73080-51-0, MY-5116, Repirinastum, 4K8KA8B61G, DTXSID10223349, Isoamyl 5,6-dihydro-7,8-dimethyl-4,5-dioxo-4H-pyrano(3,2-c)quinoline-2-carboxylate, RefChem:930657, DTXCID60145840, Romet, Isopentyl 7,8-dimethyl-4,5-dioxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-2-carboxylate, Repirinast (>80%), 3-methylbutyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate, Repirinastum [INN-Latin], Repirinast [USAN:INN:JAN], BRN 4267921, UNII-4K8KA8B61G, Romet (TN), REPIRINAST [MI], REPIRINAST [INN], REPIRINAST [JAN], REPIRINAST [USAN], REPIRINAST [MART.], Isopentyl 5,6-dihydro-7,8-dimethyl-4,5-dioxo-4H-pyrano(3,2-c)quinoline-2-carboxylate, REPIRINAST [WHO-DD], SCHEMBL29997, 5,6-Dihydro-7,8-dimethyl-4,5-dioxo-4H-pyrano[3,2-c]quinoline-2-carboxylic acid 3-methylbutyl ester, Repirinast (JAN/USAN/INN), orb1706035, CHEMBL2105300, SCHEMBL28439212, SCHEMBL29385505, CHEBI:32092, EX-A3508, AKOS016014130, isopentyl 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate, AC-5020, FR27702, 3-methylbutyl 5-hydroxy-7,8-dimethyl-4-oxopyrano[3,2-c]quinoline-2-carboxylate, 4H-Pyrano(3,2-c)quinoline-2-carboxylic acid, 5,6-dihydro-7,8-dimethyl-4,5-dioxo-, 3-methylbutyl ester, 4H-Pyrano(3,2-c)quinoline-2-carboxylic acid, 5,6-dihydro-7,8-dimethyl-4,5-dioxo-, isopentyl ester, DB-055720, HY-109544, CS-0031286, NS00123728, D01890, Q7314016, 3-Methylbutyl 7,8-dimethyl-4,5-dioxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-2-carboxylate
Theoretical properties:
molecular_formula: C20H21NO5
molecular_weight: 355.4 g/mol
exact_mass: 355.14197277 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 26
topological_polar_surface_area: 81.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Repirinast is an organic molecular entity.
chembl: REPIRINAST is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Repinirast (INN; marketed under the tradename Romet) is an antihistamine.
Compound: R(-)-Denopamine
SMILES: O(c1c(OC)ccc(c1)CCNC[C@@H](O)c2ccc(O)cc2)C
InChIKey: VHSBBVZJABQOSG-MRXNPFEDSA-N
Synonyms: R(-)-Denopamine, (S)-Denopamine, Benzenemethanol, a-[[[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-4-hydroxy-,(aR)-, NCGC00094384-01, Lopac0_001114, SCHEMBL218641, CHEMBL1569195, 4-[(1S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol, CCG-205190, NCGC00094384-02, EU-0101114, NS00125973, D 7815, SR-01000076114, Q5259281, SR-01000076114-2, (-)-alpha-(3,4-dimethoxyphenethylaminomethyl)-4-hydroxybenzylalcohol
Theoretical properties:
molecular_formula: C18H23NO4
molecular_weight: 317.4 g/mol
exact_mass: 317.16270821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 23
topological_polar_surface_area: 71 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Denopamine (INN) is a drug which acts as a β1 adrenergic receptor agonist. It is used in the treatment of angina and may also have potential uses in the treatment of congestive heart failure and for clearing pulmonary edema. It is marketed in Japan under the brand name Kalgut and available as tablets of 5 and 10 mg, and 5% fine granules.
Compound: 2-Benzylpiperidine
SMILES: N1C(CCCC1)Cc2ccccc2
InChIKey: ITXCORRITGNIHP-UHFFFAOYSA-N
Synonyms: 2-Benzylpiperidine, 32838-55-4, DTXSID40871372, RefChem:465720, DTXCID30819041, 251-255-1, Piperidine, 2-(phenylmethyl)-, 2-Benzyl-piperidine, 2-(Phenylmethyl)piperidine, Piperidine, 2-benzyl-, MFCD01701452, 8M5DNQ89DJ, CHEMBL534502, BRN 0131929, EINECS 251-255-1, rac 2-Benzylpiperidine, UNII-8M5DNQ89DJ, SCHEMBL42737, PIPERIDINE 2-BENZYL-, 5-20-06-00438 (Beilstein Handbook Reference), MLS001181027, SCHEMBL2707343, SCHEMBL4679652, SCHEMBL6002481, CHEMBL1187953, HMS1704E18, HMS2842D21, ALBB-005711, BDBM50212370, SBB010587, STK500821, AKOS004120248, AKOS016343969, AB09793, FS-1992, SB47960, NCGC00247242-01, FB116938, SMR000477585, DB-020566, ST4127331, CS-0137918, NS00055013, EN300-61878, B15061, AO-801/41077501, Q4596861, Z336080118
Theoretical properties:
molecular_formula: C12H17N
molecular_weight: 175.27 g/mol
exact_mass: 175.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 7.7 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Benzylpiperidine is a stimulant drug of the arylpiperidine family. It is similar in structure to certain other stimulants such as methylphenidate and desoxypipradrol. However, it is far less potent as a monoamine reuptake inhibitor in comparison. The drug is little used as a stimulant, with its main use being as a synthetic intermediate in the manufacture of other drugs.
Compound: pranoprofen
SMILES: O=C(O)C(c1cc2c(Oc3ncccc3C2)cc1)C
InChIKey: TVQZAMVBTVNYLA-UHFFFAOYSA-N
Synonyms: pranoprofen, 52549-17-4, pyranoprofen, Pranoprofene, Pranoprofeno, Pranoprofenum, Elicapric, NSC-759832, DTXSID1023497, 2R7O1ET613, DTXCID603497, alpha-Methyl-5H-(1)benzopyrano(2,3-b)pyridine-7-acetic acid, (+-)-Pranoprofen, RefChem:868380, S01BC09, (2RS)-2-(10H-9-Oxa-1-azaanthracen-6-yl)propanoic acid, Niflan, 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid, Y-8004, 2-(5H-[1]-Benzopyrano[2,3-b]pyridin-7-yl)propionic Acid, 2-{5H-chromeno[2,3-b]pyridin-7-yl}propanoic acid, (2S)-2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid, CHEMBL367463, MFCD00866111, 2-(5H-(1)Benzopyrano(2,3-b)pyridin-7-yl)propionic acid, 2-(5H-[1]Benzopyrano[2,3-b]pyridin-7-yl)propionic acid, NCGC00167980-01, Pransus, Pranoprofen [INN:JAN], Pranoprofene [INN-French], Pranoprofenum [INN-Latin], Pranoprofeno [INN-Spanish], CAS-52549-17-4, (+/-)-Pranoprofen, SR-05000001513, BRN 0889798, UNII-2R7O1ET613, Elicapric (TN), 2-(5H-(1)Benzopyrano(2,3-b)pyridin-7yl)propionic acid, Pranoprofen (Standard), alpha-Methyl-5H-(1)-benzopyrano(2,3-b)pyridine-7-acetic acid, PRANOPROFEN [MI], PRANOPROFEN [INN], PRANOPROFEN [JAN], Pranoprofen (JP18/INN), PRANOPROFEN [MART.], SCHEMBL26008, PRANOPROFEN [WHO-DD], orb1310884, SCHEMBL29385910, SCHEMBL30509656, CHEBI:32040, HY-B0336R, Pranoprofen, >=98% (HPLC), GLXC-06550, HMS2090J03, HMS3651G06, HMS3714I03, HMS3884O16, HMS5080F09, Pharmakon1600-01502324, 5H-(1)Benzopyrano(2,3,-b)pyridine-7-acetic acid, alpha-methyl-, EX-A5741, HY-B0336, Tox21_112601, AC-697, BDBM50286819, MSK169321, NSC759832, s1960, AKOS015918442, Tox21_112601_1, CCG-213822, DB13514, EBC-609536, FM27121, NSC 759832, NCGC00167980-02, AS-12631, NS00009807, P2778, SW199147-2, D01578, F17350, AB01275517-01, AB01275517_02, AB01275517_03, 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoicacid, F812034, Q7238394, SR-05000001513-1, SR-05000001513-2, BRD-A64610707-001-01-0, BRD-A64610707-001-03-6, BRD-A64610707-001-04-4, BRD-A64610707-001-05-1, i2-(10H-9-Oxa-1-aza-anthracen-6-yl)-propionic acid, 2-(5H-[1]benzopyrano-[2,3-b]pyridin-7-yl)propionic acid, 2-(5H-[1]benzopyrano[2,3-b]pyridin-7-yl)propanoic acid, .ALPHA.-METHYL-5H-(1)BENZOPYRANO(2,3-B)PYRIDINE-7-ACETIC ACID, alpha-methyl-5H-[1]Benzopyrano[2,3-b]pyridine-7-acetic acid, (RS)-Pranoprofen, (+/-)-Pranoprofen, 2-(5H-[1]-Benzopyrano[2,3-b]pyridin-7-yl)propionic acid, Niflan, Oftalar, Pranoprofen, Y 8004, dl-Pranoprofen, a-Methyl-5H-[1]benzopyrano[2,3-b]pyridine-7-ylacetic acid
Theoretical properties:
molecular_formula: C15H13NO3
molecular_weight: 255.27 g/mol
exact_mass: 255.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 59.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pranoprofen is a pyridochromene.
chembl: PRANOPROFEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pranoprofen (INN) is a nonsteroidal anti-inflammatory drug (NSAID) used in ophthalmology.
Compound: ISOMALTOSE
SMILES: O1[C@H](OC[C@H]2OC(O)[C@H](O)[C@H]([C@@H]2O)O)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: DLRVVLDZNNYCBX-RTPHMHGBSA-N
Synonyms: ISOMALTOSE, 499-40-1, Brachiose, 6-O-alpha-D-glucopyranosyl-D-glucopyranose, CHEBI:28189, (3R,4S,5S,6R)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol, (3R,4S,5S,6R)-6-((((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxane-2,3,4,5-tetrol, RefChem:923733, GlyTouCan:G39326SA, 6-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxane-2,3,4,5-tetrol, DTXCID001770707, G39326SA, 207-879-1, 6-O-alpha-D-Glucopyranosyl-D-glucose, 67I334IX2M, D-Glucose, 6-O-alpha-D-glucopyranosyl-, DTXSID701015178, (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol, (3R,4S,5S,6R)-6-((((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)METHYL)TETRAHYDRO-2H-PYRAN-2,3,4,5-TETRAOL, (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol, SMR000857202, alpha-1,6-Glucobiose, MLS001333223, MLS001333224, CHEMBL66675, Isomaltose, ~98% (TLC), SCHEMBL1782423, alpha-D-Glc-(1->6)-D-Glc, alpha-D-Glcp-(1->6)-D-Glcp, HMS2236B05, Isomaltose; Glucose EP Impurity B, alpha-D-glucosyl-(1->6)-D-glucose, AKOS026749917, OI04560, SY234877, 6-O-(a-D-Glucopyranosyl)-D-glucopyranose, I0231, 6-O--D-Glucopyranosyl-D-glucose; D-Isomaltose, alpha-D-glucopyranose-(1->6)-D-glucopyranose, alpha-D-glucopyranosyl-(1->6)-D-glucopyranose, C00252, Q28487684
Theoretical properties:
molecular_formula: C12H22O11
molecular_weight: 342.30 g/mol
exact_mass: 342.11621151 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 190 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isomaltose is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(16)-linkage. It has a role as a metabolite, a mouse metabolite and a human metabolite.
chebi: A glycosylglucose consisting of two <small>D</small>-glucopyranose units connected by an α-(1→6)-linkage.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isomaltose is a disaccharide similar to maltose, but with a α-(1-6)-linkage instead of the α-(1-4)-linkage. Both of the sugars are dimers of glucose, which is a pyranose sugar. Isomaltose is a reducing sugar. Isomaltose is produced when high maltose syrup is treated with the enzyme transglucosidase (TG) and is one of the major components in the mixture isomaltooligosaccharide.
It is a product of the caramelization of glucose.
Compound: RefChem:995565
SMILES: O1[C@@H](O[C@@H]2[C@@H](O)C(O[C@@H]([C@H]2O)CO)O)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: QIGJYVCQYDKYDW-LCOYTZNXSA-N
Synonyms: RefChem:995565, GlyTouCan:G52148JS, G52148JS, betaGlcbeta(1-3)Glc, beta-D-Glc-(1->3)-D-Glc, beta-D-Glup-(1->3)-D-Glu, beta-D-Glcp-(1->3)-D-Glcp, beta-D-glucosyl-(1->3)-D-glucose, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-3,4,5-triol, SCHEMBL22769645, C02048, Q419719
Theoretical properties:
molecular_formula: C12H22O11
molecular_weight: 342.30 g/mol
exact_mass: 342.11621151 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 190 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Laminarabiose is a glycosylglucose consisting of D-glucose with undefined anomeric stereochemistry and a beta-D-glucosyl residue attached at the 3-position.
chebi: A glycosylglucose consisting of <small>D</small>-glucose with undefined anomeric stereochemistry and a β-<small>D</small>-glucosyl residue attached at the 3-position.
Compound: Kojibiose
SMILES: O=C[C@H](O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: PZDOWFGHCNHPQD-OQPGPFOOSA-N
Synonyms: Kojibiose, 2140-29-6, 2-O-alpha-D-Glucopyranosyl-D-glucose, 9R6V2933TB, CHEBI:33020, DTXSID10943954, (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal, (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)hexanal, RefChem:151364, GlyTouCan:G20742IJ, DTXCID401372311, G20742IJ, alpha-D-glucopyranosyl-(1->2)-D-glucopyranose, (2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal, (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal, 2-O-a-D-glucopyranosyl-D-glucose, MFCD28016008, Glc-a-1,2-Glc, 2-O-(a-D-Glucopyranosyl)-a-D-glucopyranose, 2-O-alpha-d-glucosyl-glucose, SCHEMBL135140, UNII-9R6V2933TB, orb1306519, CHEMBL4590792, EX-A10331, AKOS027383348, OK05039, AS-75136, alpha-D-glucopyranosyl-(1->2)-D-glucose, HY-113133, CS-0061345, NS00089249, 2-O-.ALPHA.-D-GLUCOPYRANOSYL-D-GLUCOSE, C19632, G76491, D-GLUCOSE, 2-O-.ALPHA.-D-GLUCOPYRANOSYL-, F863109, Q3179283, (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal, (3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3-(((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)TETRAHYDRO-2H-PYRAN-2,4,5-TRIOL
Theoretical properties:
molecular_formula: C12H22O11
molecular_weight: 342.30 g/mol
exact_mass: 342.11621151 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 8
heavy_atom_count: 23
topological_polar_surface_area: 197 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Kojibiose is a glycosylglucose.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Kojibiose is a disaccharide. It is a product of the caramelization of glucose. It is also present in honey (approx. 3%).
Kojibiose has a mild sweet taste, but low calorie count. In combination with its prebiotic properties, kojibiose could function as a sugar substitute. However, kojibiose is hard to synthesize on an industrial scale.
Recently, two enzyme approaches transforming sucrose and lactose or sucrose and glucose into kojibiose have been developed, potentially solving the synthetization problem.