JAZL/ChemGist-CHON huggingface dataset:
Compound: Octamoxin
SMILES: N(N)C(CCCCCC)C
InChIKey: FODQIVGFADUBKE-UHFFFAOYSA-N
Synonyms: Octamoxin, Octamoxine, 4684-87-1, Octomoxine, Octamoxina, Octamoxinum, (1-Methylheptyl)hydrazine, 2-Hydrazinooctane, (octan-2-yl)hydrazine, Octamoxin [INN:DCF], Octamoxine [INN-French], Octamoxinum [INN-Latin], Octamoxina [INN-Spanish], HYDRAZINE, (1-METHYLHEPTYL)-, 2-octylhydrazine, BRN 1734911, 0HXY3M6S54, OCTAMOXIN [INN], OCTAMOXIN [MI], DTXSID80863438, 0-04-00-00552 (Beilstein Handbook Reference), Octamoxine (INN-French), Octamoxinum (INN-Latin), Octamoxina (INN-Spanish), RefChem:855911, DTXCID50812059, octan-2-ylhydrazine, (1-Methyl-heptyl)-hydrazine, Octamoxin, (-)-, 1-Methylheptylhydrazine, 895PL98ZMY, Hydrazine, (1-methylheptyl)-, (-)-, 65500-65-4, (1-Methylheptyl)hydrazine; 2-Hydrazinooctane; Octamoxine; Octomoxine, UNII-0HXY3M6S54, 2NJ66SLA5C, OCTAMOXIN, (+)-, UNII-895PL98ZMY, SCHEMBL49625, orb1740258, CHEMBL2104528, CHEBI:134768, FODQIVGFADUBKE-UHFFFAOYSA-N, GLXC-02866, EBC-47409, AKOS009286134, DB09249, NS00121370, HYDRAZINE, (1-METHYLHEPTYL)-, (+)-, EN300-7317387, Q604294, SR-01000945056, SR-01000945056-1
Theoretical properties:
molecular_formula: C8H20N2
molecular_weight: 144.26 g/mol
exact_mass: 144.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 10
topological_polar_surface_area: 38.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Octamoxin is a member of hydrazines.
chembl: OCTAMOXIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Octamoxin (trade names Ximaol, Nimaol), also known as 2-octylhydrazine, is an irreversible and nonselective monoamine oxidase inhibitor (MAOI) of the hydrazine class that was used as an antidepressant in the 1960s but is now no longer marketed.
Compound: AZEPINDOLE
SMILES: n12c3c(cccc3)cc1CNCCC2
InChIKey: FEJCIXJKPISCJV-UHFFFAOYSA-N
Synonyms: AZEPINDOLE, 26304-61-0, Azepindol, 2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole, 1H,2H,3H,4H,5H-[1,4]diazepino[1,2-a]indole, MCN-2453, 6BB6FW9T8J, 1H-(1,4)Diazepino(1,2-a)indole, 2,3,4,5-tetrahydro-, Azepindole [USAN:INN], UNII-6BB6FW9T8J, 2,3,4,5-Tetrahydro-1H-(1,4)diazepino(1,2-a)indole, McN 2453, AZEPINDOLE [INN], Azepindole (USAN/INN), AZEPINDOLE [USAN], CHEMBL10758, SCHEMBL120676, 2,3,4,5-Tetrahydro-1H-(1,4)diazepino(1,2-a)indol, DTXSID40180916, FEJCIXJKPISCJV-UHFFFAOYSA-N, AKOS006272559, NS00121276, D03035, EN300-211195, A1-02015, Q4832375, 2,3,4,5,-tetrahydro-1H-1,4-diazepino[1,2-a]indole, 2,3,4,5-tetrahydro-1H-[1,4]-diazepino[1,2-a]indole, 2,3,4,5-tetrahydro-1H-[1,4]-diazepino [1,2-a]indole, Azepindole;2,3,4,5-Tetrahydro-1H-[1,4]diazepino[1,2-a]indole;McN-2453
Theoretical properties:
molecular_formula: C12H14N2
molecular_weight: 186.25 g/mol
exact_mass: 186.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 17 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AZEPINDOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Azepindole (McN-2453) is a tricyclic compound with antidepressant and antihypertensive effects that was developed in the late 1960s but was never marketed.
Compound: 89683-62-5
SMILES: C123C45C67C8C9C4CC1C9C(C27C%10CC6C%11C5CC3C%10%11)C8
InChIKey: HRQVTWFSLAASTF-UHFFFAOYSA-N
Synonyms: 89683-62-5, RefChem:1060359, 2,7,8b,3,4b,6-Ethanediylidynedipentaleno(1,6-ab:1',6'-ef)pentalene, hexadecahydro-, Pagodane, 2,7,8b,3,4b,6-Ethanediylidene dipentaleno(1,6-ab:1',6'-ef)pentalene, hexadecahydro-, SCHEMBL2689869, DTXSID101029278, Q3888977
Theoretical properties:
molecular_formula: C20H20
molecular_weight: 260.4 g/mol
exact_mass: 260.156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pagodane is an organic compound with formula C20H20 whose carbon skeleton was said to resemble a pagoda, hence the name. It is a polycyclic hydrocarbon whose molecule has the D2h point symmetry group. The compound is a highly crystalline solid that melts at 243 °C, is barely soluble in most organic solvents and moderately soluble in benzene and chloroform. It sublimes at low pressure.
The name pagodane is used more generally for any member of a family of compounds whose molecular skeletons have the same 16-carbon central cage as the basic compound. Each member can be seen as the result of connecting eight atoms of this cage in pairs by four alkane chains. The general member is denoted [m.n.p.q]pagodane where m, n, p and q are the number of carbons of those four chains. The general formula is then C16+sH12+2s where s= m+n+p+q. In particular, the basic compound C20H20 has those carbons connected by four methylene bridges (m=n=p=q=1), and its name within that family is therefore [1.1.1.1]pagodane.
Compound: Nitroacetic acid
SMILES: O=[N+]([O-])CC(=O)O
InChIKey: RGHXWDVNBYKJQH-UHFFFAOYSA-N
Synonyms: Nitroacetic acid, 2-nitroacetic acid, 625-75-2, Acetic acid, nitro-, 6CMX4X7N84, RefChem:477176, alpha-Nitroacetic acid, ALFA-NITROACETICACID, alfa-Nitro acetic acid, Dipotassium 2-nitroacetate, Acetic acid, 2-nitro-, 2-Nitroaceticacid, 2-nitro-acetic acid, UNII-6CMX4X7N84, SCHEMBL153563, CHEMBL571463, DTXSID5058519, SCHEMBL10627657, AKOS006281924, EN300-76804, Q3299445
Theoretical properties:
molecular_formula: C2H3NO4
molecular_weight: 105.05 g/mol
exact_mass: 105.00620758 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 83.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NITROACETIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nitroacetic acid is the chemical compound with the formula (NO2)CH2CO2H. This substituted carboxylic acid is used as a potential precursor to nitromethane, commonly used as a fuel in drag racing and as an organic reagent in chemical synthesis.
Compound: 2-PENTANOL
SMILES: OC(CCC)C
InChIKey: JYVLIDXNZAXMDK-UHFFFAOYSA-N
Synonyms: 2-PENTANOL, Pentan-2-ol, 6032-29-7, sec-Amyl alcohol, Methylpropylcarbinol, sec-Pentyl alcohol, 2-Pentyl alcohol, 1-Methyl-1-butanol, Methyl propyl carbinol, 2-Hydroxypentane, Pentanol-2, alpha-Methylbutanol, 1-Methylbutanol, sec-n-Amyl alcohol, Isoamyl alcohol, secondary, FEMA No. 3316, DL-2-Pentanol, DTXSID3052721, CHEBI:77518, 04G7050365, RefChem:1064071, DTXCID1031333, 227-907-6, sec-Pentanol, Methylbutan-1-ol, (+/-)-2-Pentanol, n-C3H7CH(OH)CH3, Isoamyl alcohol (primary/secondary, 26635-63-2, Pentan-2-ol; 2-Pentanol, Pentanol, sec-, 51000-78-3, Butanol, methyl-, EINECS 227-907-6, BRN 1718819, methylbutanol, methyl-butanol, AI3-37255, racemic 2-pentanol, EINECS 256-810-1, MFCD00004579, UNII-04G7050365, (?)-2-Pentanol, 2-Pentanol, 98%, 2-PENTANOL [MI], EC 700-266-4, (R)-(?)-2-Pentanol, 2-PENTANOL [FHFI], SCHEMBL14955, SCHEMBL14956, 4-01-00-01656 (Beilstein Handbook Reference), 50858-14-5, CHEMBL45065, SCHEMBL165713, SCHEMBL211909, SCHEMBL269648, SCHEMBL270257, SCHEMBL270424, SCHEMBL548611, SCHEMBL580137, SCHEMBL5370957, SCHEMBL9021291, SCHEMBL9268611, 2-Pentanol, analytical standard, 2-Pentanol, >=98%, FG, SCHEMBL10807725, FEMA 3316, BBL011460, STL146572, AKOS000249483, AKOS022060646, EBC-627147, MSK158670-100A, ( inverted exclamation markA)-2-Pentanol, DB-016766, NS00007533, P0056, EN300-93564, 2-Pentanol Solution in Acetonitrile, 100ug/mL, (+/-)-2-Pentanol, purum, >=98.0% (GC), F099024, Q210479, F8881-2971, InChI=1/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H
Theoretical properties:
molecular_formula: C5H12O
molecular_weight: 88.15 g/mol
exact_mass: 88.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 6
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 234 °F at 760 mmHg (NIOSH, 2024)
melting_point: -73 °C
density: 0.82 (NIOSH, 2024) - Less dense than water; will float
solubility: 44.6 mg/mL at 25 °C
flash_point: 95 °F (NIOSH, 2024)
vapor_pressure: 1 mmHg (NIOSH, 2024)
Descriptions:
pubchem: Pentan-2-ol is a secondary alcohol that is pentane substituted by a hydroxy group at position 2. It has a role as a fragrance, a polar solvent and a plant metabolite. It is a pentanol and a secondary alcohol.
chebi: A secondary alcohol that is pentane substituted by a hydroxy group at position 2.
chembl: 2-PENTANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Pentanol (IUPAC name: pentan-2-ol; also called sec-amyl alcohol) is an organic chemical compound. It is used as a solvent and an intermediate in the manufacturing of other chemicals. 2-Pentanol is a component of many mixtures of amyl alcohols sold industrially. 2-Pentanol is chiral and thus can be obtained as either of two stereoisomers designated as (R)-(−)-2-pentanol and (S)-(+)-2-pentanol.
2-Pentanol has been detected in fresh bananas by gas chromatography–mass spectrometry, at an abundance of 14.26±2.63 ppm.
Compound: 3-HEXANOL
SMILES: OC(CCC)CC
InChIKey: ZOCHHNOQQHDWHG-UHFFFAOYSA-N
Synonyms: 3-HEXANOL, Hexan-3-ol, 623-37-0, Ethyl propyl carbinol, Ethylpropylcarbinol, 3-Hexanol (natural), FEMA No. 3351, EINECS 210-790-0, UNII-I1ZTO95J84, NSC 60708, Hexanol-(3), I1ZTO95J84, FEMA 3351, DL-3-HEXANOL, NSC-60708, 3-HEXANOL [FHFI], C2H5CH(OH)C3H7, CHEBI:88653, DTXSID70862314, 3Hexyl alcohol, Hexan3ol, 3Hexanol (natural), RefChem:94025, (+-)-3-HEXANOL, DTXCID20811099, UN2282, ZOCHHNOQQHDWHG-UHFFFAOYSA-N, 3-Hexyl alcohol, MFCD00004582, NSC60708, 3-Hexanol, 97%, 3-Hexanol, >=97%, SCHEMBL15032, SCHEMBL15033, CHEMBL46678, SCHEMBL269635, SCHEMBL269739, SCHEMBL270084, SCHEMBL270770, SCHEMBL302492, SCHEMBL580249, 3-Hexanol, analytical standard, SCHEMBL1929747, SCHEMBL9021371, SCHEMBL9021922, SCHEMBL9269996, (+/-)-3-HEXANOL, SBB061363, AKOS009157163, EBC-627232, MSK174354-1000Y, LS-13214, DB-003390, 3-Hexanol Solution in Ethanol, 1000ug/mL, H0132, NS00043276, ST51047385, EN300-107419, F16582, Q83763
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 133.00 to 135.00 °C. @ 760.00 mm Hg
density: 0.818-0.822 (20Â°)
solubility: 16.1 mg/mL at 25 °C
vapor_pressure: 4.81 [mmHg]
Descriptions:
pubchem: Hexan-3-ol is a hexanol in which the hydroxy group is at position 3. It has a role as a pheromone, a flavouring agent and a plant metabolite. It is a hexanol and a secondary alcohol.
chebi: A hexanol in which the hydroxy group is at position 3.
chembl: HEXAN-3-OL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Hexanol (IUPAC name: hexan-3-ol; also called ethyl propyl carbinol) is an organic chemical compound. It occurs naturally in the flavor and aroma of plants such as pineapple and is used as a food additive to add flavor.
Compound: 3-METHYL-1-PENTANOL
SMILES: OCCC(CC)C
InChIKey: IWTBVKIGCDZRPL-UHFFFAOYSA-N
Synonyms: 3-METHYL-1-PENTANOL, 3-Methylpentan-1-ol, 589-35-5, 3-Methylpentanol, 2-Ethyl-4-butanol, 3-Ethyl-1-butanol, 1-Pentanol, 3-methyl-, FEMA No. 3762, N8W93SI0FS, NSC-9466, CHEBI:87381, DTXSID20862248, RefChem:94705, DTXCID50811042, 209-644-9, MFCD00002937, (+/-)-3-methyl-1-pentanol, 20281-83-8, UNII-N8W93SI0FS, NSC9466, 3-methyl pentanol, NSC 9466, EINECS 209-644-9, 3-methyl pentan-1-ol, 3-Methyl-pentan-1-ol, AI3-38563, SCHEMBL14989, SCHEMBL14990, SCHEMBL270499, SCHEMBL271798, SCHEMBL600838, SCHEMBL736008, 3-Methyl-1-pentanol, 99%, orb3023395, SCHEMBL3041427, SCHEMBL8119787, SCHEMBL9021375, SCHEMBL9021492, SCHEMBL9021537, SCHEMBL9021725, SCHEMBL9875289, 3-Methyl-(.+/-.)-1-Pentanol, (DL)-3-METHYLPENTYL ALCOHOL, LMFA05000111, 3-Methyl-1-pentanol, >=99%, FG, AKOS009156537, EBC-627196, SB83830, 1-Pentanol, 3-methyl-, (.+/-.)-, BS-23125, SY061820, DB-050838, CS-0204814, M0600, NS00012960, D91364, EN300-140256, Q3278324
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 151.00 to 152.00 °C. @ 760.00 mm Hg
density: 0.823
Descriptions:
pubchem: 3-methylpentanol is a primary alcohol that is pentanol substituted by a methyl group at position 3. It has a role as a plant metabolite.
chebi: A primary alcohol that is pentanol substituted by a methyl group at position 3.
wikipedia: 3-Methyl-1-pentanol (IUPAC name: 3-methylpentan-1-ol) is an organic chemical compound. It occurs naturally in Capsicum frutescens, the tabasco pepper.
Compound: 2-METHYL-1-PENTANOL
SMILES: OCC(CCC)C
InChIKey: PFNHSEQQEPMLNI-UHFFFAOYSA-N
Synonyms: 2-METHYL-1-PENTANOL, 2-Methylpentan-1-ol, 105-30-6, 1-Pentanol, 2-methyl-, 2-Methylpentanol-1, sec-Amyl carbinol, 2-MPOH, Amyl methyl alcohol, DTXSID9026714, U8933MB30H, NSC-6250, DTXCID906714, RefChem:1063644, 203-285-1, Isohexyl alcohol, 2-Methylpentanol, (+-)-2-Methylpentanol, 2-Methyl-2-propylethanol, MFCD00004745, 2-Methylamyl Alcohol, (+-)-2-Methyl-1-pentanol, HSDB 2890, NSC 6250, EINECS 203-285-1, BRN 1718974, UNII-U8933MB30H, AI3-21997, 2-Propylpropanol, 17092-54-5, Methyl-2 pentanol-1, 2-methylpentyl alcohol, 1,3-Dimethyl butanol, 2-methyl-1 -pentanol, 2-methyl-pentan-1-ol, Isopropyl dimethyl carbinol, SCHEMBL22659, SCHEMBL24404, (2S)-2-methylpentan-1-ol, 3-01-00-01665 (Beilstein Handbook Reference), MLS001061197, SCHEMBL269984, SCHEMBL270531, 2-Methyl-1-pentanol, 99%, SCHEMBL1074942, SCHEMBL1230465, SCHEMBL1430926, SCHEMBL2461381, SCHEMBL9021347, SCHEMBL9021477, SCHEMBL9021713, CHEMBL1569610, WLN: Q1Y3&1, NSC6250, HMS3039F16, Tox21_200753, 2-METHYL-1-PENTANOL [HSDB], SBB061282, 2-METHYLPENTANOL, (+/-)-, AKOS009157776, NCGC00090959-01, NCGC00090959-02, NCGC00258307-01, BS-22928, CAS-105-30-6, SMR000677936, 2-METHYL-1-PENTANOL, (+/-)-, M0192, NS00021471, ST51047313, EN300-107778, F242747, Q3278308
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
boiling_point: 148 °C @ 760 MM HG
density: 0.8263 @ 20 °C/4 °C
solubility: SOL IN ALCOHOL; ETHER; ACETONE
flash_point: 54 °C
vapor_pressure: 1.92 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Methyl-1-pentanol (IUPAC name: 2-methylpentan-1-ol) is an organic chemical compound. It is used as a solvent and an intermediate in the manufacture of other chemicals. Due to its low solubility in water it has recently been suggested as a solvent in liquid–liquid extraction of ethanol from fermented feedstocks.
Compound: 4-METHYL-1-PENTANOL
SMILES: OCCCC(C)C
InChIKey: PCWGTDULNUVNBN-UHFFFAOYSA-N
Synonyms: 4-METHYL-1-PENTANOL, 4-Methylpentan-1-ol, 626-89-1, Isohexanol, 4-Methylpentanol, 2-Methyl-5-pentanol, 1-Pentanol, 4-methyl-, iso-Hexanol, 1320-98-5, NSC 91492, EINECS 210-969-3, BRN 1731303, X796XFP7D4, DTXSID0044313, AI3-38564, NSC-91492, 4-METHYLAMYL ALCOHOL, DTXCID608683, CHEBI:63910, 4-01-00-01721 (Beilstein Handbook Reference), Pentanol, 4methyl, RefChem:524943, 1-Pentanol, 4-methyl-(9CI), DTXCID301515857, DTXSID201030787, 210-969-3, InChI=1/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H, Pentanol, 4-methyl-, 4-Methyl-pentan-1-ol, MFCD00002962, 4-methyl pentanol, UNII-X796XFP7D4, 4-Methyl-1-pentanol; Anglamol 6085U; NSC 91492; iso-Hexanol;, NSC91492, Anglamol 6085U, SCHEMBL23738, SCHEMBL23739, SCHEMBL101405, SCHEMBL126795, SCHEMBL270027, SCHEMBL491089, 4-Methyl-1-pentanol, 97%, orb1690402, SCHEMBL1045324, SCHEMBL4603064, SCHEMBL7091268, SCHEMBL7863326, SCHEMBL9271244, CHEMBL2260955, Tox21_301292, GEO-01904, LMFA05000541, AKOS000120019, CS-W007511, EBC-618102, FI24678, HY-W007511, NCGC00257551-01, CAS-626-89-1, CS-17323, SY016761, DB-073173, M0775, NS00022562, EN300-19997, F20439, F323929, J-028871, Q3278329
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 1.7 [mmHg]
Descriptions:
pubchem: 4-methylpentan-1-ol is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol.
chebi: A primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isohexanol (IUPAC name: 4-methylpentan-1-ol; also called isohexyl alcohol or 4-methyl-1-pentanol) is an organic chemical compound. It is found in longan fruit.
Compound: 2-[13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
SMILES: O=C1OC2C(OC(COC(=O)c3cc(O)c(O)c(c3)O)C(C2OC(=O)c4cc(O)c(O)c(c4)O)OC(C(C5c6c1cc(O)c(c6OC(=O)C5O)O)CC(=O)O)=O)OC(=O)c7cc(O)c(O)c(c7)O
InChIKey: YGVHOSGNOYKRIH-UHFFFAOYSA-N
Synonyms: 2-[13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid, C41H32O27, NSC69862, Chebulinic acid [M+H]+, SCHEMBL992969, orb1296148, orb3140212, 2-[trihydroxy-trioxo-bis[(3,4,5-trihydroxybenzoyl)oxy]-[(3,4,5-trihydroxybenzoyl)oxymethyl][?]yl]acetic acid, MFCD06656295, CID 250396, EBC-615645, AS-79626, {1~3~,1~7~,1~8~-Trihydroxy-1~2~,2,6-trioxo-4~2~,4~4~-bis[(3,4,5-trihydroxybenzoyl)oxy]-4~6~-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-1~3~,1~4~-dihydro-1~2~H-3,5-dioxa-1(5,4)-[1]benzopyrana-4(3,5)-oxanacycloheptaphan-7-yl}acetic acid, 2-((3R,3aS,4S,7R,8R,10S,11R,17R)-3,15,16-Trihydroxy-2,5,13-trioxo-10,17-bis((3,4,5-trihydroxybenzoyl)oxy)-8-(((3,4,5-trihydroxybenzoyl)oxy)methyl)-2,3,3a,4,5,7,8,10,11,13-decahydro-7,11-methano[1,4,7]trioxacyclotridecino[11,10,9-de]chromen-4-yl)acetic aci, 2-[13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis(3,4,5-trihydroxybenzoyloxy)-7-[(3,4,5-trihydroxybenzoyloxy)methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(20),16,18-trien-11-yl]acetic acid, 7,11-Methanopyrano[4,3,2-kl][2,5,8]benzotrioxacyclotridecin-4-acetic acid, 2,3,3a,4,5,7,8,10,11,13-decahydro-3,15,16-trihydroxy-2,5,13-trioxo-10,17-bis[(3,4,5-trihydroxybenzoyl)oxy]-8-[[(3,4,5-trihydroxybenzoyl)oxy]methyl]-
Theoretical properties:
molecular_formula: C41H32O27
molecular_weight: 956.7 g/mol
exact_mass: 956.11309574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 13
hydrogen_bond_acceptor_count: 27
rotatable_bond_count: 12
heavy_atom_count: 68
topological_polar_surface_area: 447 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1NC(C(=O)NC(C(=O)NC(C(=O)O)C(C(=O)NC(CCCN=C(N)N)C(NC(C(C(NC(CCC(N(C1=C)C)=O)C(=O)O)=O)C)/C=C/C(=C/C(C(OC)Cc2ccccc2)C)/C)=O)C)CC(C)C)C
InChIKey: ZYZCGGRZINLQBL-ORZJCNCZSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: betaine aldehyde
SMILES: O=CC[N+](C)(C)C
InChIKey: SXKNCCSPZDCRFD-UHFFFAOYSA-N
Synonyms: betaine aldehyde, glycine betaine aldehyde, trimethyl(2-oxoethyl)azanium, 7418-61-3, DEI7V5X7RB, Ethanaminium, N,N,N-trimethyl-2-oxo-, CHEBI:15710, DTXSID20225152, RefChem:567994, DTXCID20147643, Trimethyl(formylmethyl)ammonium, (Formylmethyl)trimethylammonium, N,N,N-trimethyl-2-oxoethanaminium, Betaine aldehyde, chloride salt, BTL, betaine-aldehyde, UNII-DEI7V5X7RB, Lopac-B-3650, bmse000070, Lopac0_000182, SCHEMBL94563, SCHEMBL3822114, (formylmethyl)trimethyl-Ammonium, CHEMBL1231491, SXKNCCSPZDCRFD-UHFFFAOYSA-N, N,N,N-trimethyl-2-oxoethylammonium, N,N,N-trimethyl-2-oxo Ethanaminium, N,N,N-trimethyl-2-oxo-Ethanaminium, BDBM50557959, Ethanaminium, N,N,N-trimethyl-2-oxo, AKOS015915257, CCG-204277, DB04401, N,N,N-Trimethyl-2-oxoethan-1-aminium, NCGC00015151-01, NCGC00015151-02, NCGC00015151-03, NCGC00015151-04, NCGC00162083-01, AMMONIUM, (FORMYLMETHYL)TRIMETHYL-, Ammonium, (formylmethyl)trimethyl- (8CI), NS00073190, C00576, Ethanaminium, N,N,N-trimethyl-2-oxo- (9CI), Q10859645, [Formylmethyl]Trimethyl-Ammonium, N,N,N-Trimethylammonium Acetaldehyde, [FORMYLMETHYL]TRIMETHYL-AMMONIUM; N,N,N-TRIMETHYL AMMONIUM ACETALDEHYDE
Theoretical properties:
molecular_formula: C5H12NO+
molecular_weight: 102.15 g/mol
exact_mass: 102.091889006 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Betaine aldehyde is a quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. It has a role as a mouse metabolite, a plant metabolite, an Aspergillus metabolite, an Escherichia coli metabolite and a human metabolite.
chebi: A quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine.
chembl: BETAINE ALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Trimethylglycine is an amino acid derivative with the formula (CH3)3N+CH2CO−2. A colorless, water-soluble solid, it occurs in plants. Trimethylglycine is a zwitterion: the molecule contains both a quaternary ammonium group and a carboxylate group. Trimethylglycine was the first betaine discovered; originally it was simply called betaine because it was discovered in sugar beets (Beta vulgaris subsp. vulgaris).  Several other betaines are now known.