JAZL/ChemGist-CHON huggingface dataset:
Compound: L-Quebrachitol
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@H]1O)O)C
InChIKey: DSCFFEYYQKSRSV-FIZWYUIZSA-N
Synonyms: L-Quebrachitol, (1R,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol, RefChem:1088268, 642-38-6, Quebrachitol, (-)-Quebrachitol, 2-O-Methyl-L-chiro-inositol, Quebrachit, L-chiro-Inositol, 2-O-methyl-, Brahol, (1R,2S,3S,4S,5R,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentaol, Quebrachitol, (-)-, Inositol, 2-O-methyl-, 2-O-Methyl-chiro-inositol, Quebrachitol, L-, L-(-)-2-O-Methylinositol, Inositol, 2-O-methyl-, L-chiro-, MFCD00021405, NSC-26254, 9W4JLQ7I4W, 1L-2-O-methyl-chiro-inositol, 2-O-methyl-L-chiro-inositol; Brahol; Quebrachit, UNII-9W4JLQ7I4W, Pinitol TMS, NSC-131046, L-QCT, CHEBI:111, SCHEMBL240345, CHEMBL501109, orb1301545, orb3139452, SCHEMBL22975188, D-chiro-Inositol, 2-O-methyl-, CHEBI:170050, DSCFFEYYQKSRSV-FIZWYUIZSA-N, DSCFFEYYQKSRSV-MBXCVVGISA-N, DTXSID601029528, (1R,2S,3S,4S,5R,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol, HY-N2375, L-chiro-Inositol 2-O-methyl ether, s3223, AKOS027327479, EBC-616915, FQ02486, DA-75114, MS-23047, SY076635, CS-0022555, C08257, M02437, Q7269871, 2B678708-4698-466E-88D8-3443A058E849
Theoretical properties:
molecular_formula: C7H14O6
molecular_weight: 194.18 g/mol
exact_mass: 194.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-Quebrachitol is a member of cyclohexanols.
chembl: QUEBRACHITOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Quebrachitol is a naturally occurring optically active cyclitol, a cyclic polyol. It can be found in Allophylus edulis and in the serum left after the coagulation of the Hevea brasiliensis latex in the operation of rubber tapping. It is also found in Cannabis sativa, in Paullinia pinnata and in seabuckthorn.
It was first isolated by Tanret in 1887 from the bark of Aspidosperma quebracho. The substance was tested as a sweetening agent for diabetics in 1933. It shows a sweetening property half of that of sucrose but induces colic or diarrhoea at concentration used to render the food palatable.
Quebrachitol is a versatile building block in the construction of naturally occurring bioactive materials. For example, its conversion into antifungal (E)-β-methoxyacrylate, oudemansin X has been made.
Compound: 1,2-Benzofluorene
SMILES: c12c(ccc-3c1Cc4ccccc34)cccc2
InChIKey: HKMTVMBEALTRRR-UHFFFAOYSA-N
Synonyms: 1,2-Benzofluorene, 11H-Benzo[a]fluorene, 238-84-6, Chrysofluorene, Benzo(a)fluorene, alpha-Naphthofluorene, Benzo[a]fluorene, 11H-BENZO(A)FLUORENE, 65EP6ZT62K, DTXSID3075204, NSC-89262, 30777-18-5, RefChem:565139, DTXCID3036943, DTXSID801031264, 205-944-9, 250-335-3, BENZOFLUORENE, Benzo(a)fluorene (VAN), MFCD00039578, EINECS 205-944-9, NSC 89262, UNII-65EP6ZT62K, EINECS 250-335-3, 11H-Benzo[a]fluorene #, SCHEMBL145793, SCHEMBL150250, SCHEMBL285402, SCHEMBL443514, SCHEMBL814655, SCHEMBL1395783, BENZO(A)FLUORENE [IARC], CHEMBL1797296, SCHEMBL10484429, SCHEMBL17063412, SCHEMBL26632874, SCHEMBL29216536, SCHEMBL29413802, SCHEMBL29432662, SCHEMBL29620372, CHEBI:82402, HKMTVMBEALTRRR-UHFFFAOYSA-, HSDB 8435, NSC89262, 11H-Benzo[a]fluorene, >=98.0%, AKOS015906676, MSK175112-1000T, BS-44187, SY055863, DB-046282, B3931, NS00009726, Benzo[a]fluorene 10 microg/mL in Acetonitrile, C19343, T70617, 1,2-Benzofluorene Solution in Toluene, 1000ug/mL, Q2896787, InChI=1/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2
Theoretical properties:
molecular_formula: C17H12
molecular_weight: 216.28 g/mol
exact_mass: 216.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 17
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White or off-white powder
color: White or off-white powder
boiling_point: 405 °C
melting_point: 189.6 °C
solubility: In water, 0.045 mg/L at 25 °C
vapor_pressure: 0.00000468 [mmHg]
Descriptions:
pubchem: Benzo[a]fluorene is a carbotetracyclic compound.
chembl: BENZO(A)FLUORENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: CECXG
SMILES: O=C(O)C(N)(C1C(C(=O)O)C1CC)CC2c3c(Oc4c2cccc4)cccc3
InChIKey: NBAKIHCDPVZWRB-UHFFFAOYSA-N
Synonyms: CECXG, SCHEMBL24606212, Q5010218
Theoretical properties:
molecular_formula: C22H23NO5
molecular_weight: 381.4 g/mol
exact_mass: 381.15762283 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: CECXG (3'-ethyl-LY-341,495) is a research drug which acts as a potent and selective antagonist for the group II metabotropic glutamate receptors (mGluR2/3), with reasonable selectivity for mGluR3. While it is some five times less potent than LY-341,495 at mGluR3, it has 38x higher affinity for mGluR3 over mGluR2, making it one of the few ligands available that is able to distinguish between these two closely related receptor subtypes.
Compound: 70434-92-3
SMILES: Oc1c(ccc(c1)C(CCCCCCC)(C)C)[C@H]2C[C@@H](O)CCC2
InChIKey: HNMJDLVMIUDJNH-MJGOQNOKSA-N
Synonyms: 70434-92-3, (cis)-3-(2-Hydroxy-4-(1,1-dimethyloctyl)phenyl)cyclohexanol, (cis)-3-[2-Hydroxy-4-(1,1-dimethyloctyl)phenyl]cyclohexanol, RefChem:196539, UNII-ESJ086H0VF, CP 47497 C8 homolog, CP 47497 C8 homologue, cis-CP 47497C8, 2-[(1r,3s)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol, HSDB 8002, DEA No. 7298, SCHEMBL11160648, SCHEMBL29459729, (cis)-3-[2-Hydroxy-4-(1,1-dimethyloctyl)phenyl]cyclohexanol (1.0mg/ml in Acetonitrile), 5-(1,1-Dimethylheptyl)-2-((1R,3S)-3-hydroxycyclohexyl)-phenol, DB-244781, C22751, Q1033359, rel-5-(1,1-Dimethyloctyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol, rel-5-(1,1-Dimethyloctyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol; cis-5-(1,1-Dimethyloctyl)-2-(3-hydroxycyclohexyl)phenol; Cannabicyclohexanol;
Theoretical properties:
molecular_formula: C22H36O2
molecular_weight: 332.5 g/mol
exact_mass: 332.271530387 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
odor: Odorless
Descriptions:
wikipedia: C++03 is a version of the ISO/IEC 14882 standard for the C++ programming language. It is defined by two standards organizations, the International Organization for Standardization (ISO) and the International Electrotechnical Commission (IEC), in standard ISO/IEC 14882:2003.
C++03 replaced the prior C++98 standard. C++03 was later replaced by C++11. C++03 was primarily a bug fix release for the implementers to ensure greater consistency and portability. This revision addressed 92 core language defect reports, 125 library defect reports, and included only one new language feature: value initialization.
Among the more noteworthy defect reports addressed by C++03 was the library defect report 69, whose resolution added the requirement that elements in a vector are stored contiguously. This codifies the common expectation that a C++ std::vector object uses a memory layout similar to an array. While most implementations satisfied this expectation, it was not required by C++98.
SMILES: O=C1C(=C[C@@H]2[C@]1(O)[C@H](O)[C@]3(O[C@H]3[C@@H]4[C@]2(O)[C@@H]([C@@H](OC(=O)/C(=C/C)/C)[C@@]5([C@H]4C5(C)C)OC(=O)C(CC)C)C)CO)C
InChIKey: YLQZMOUMDYVSQR-YUKITULJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A diterpenoid natural product isolated from the kernels of the Australian blushwood tree (<em>Fontainea picrosperma</em>). It is approved as a veterinary pharmaceutical for the treatment of non-metastatic and non-resectable canine mast cell tumours.
Compound: TAXODONE
SMILES: O=C1C(O)=C2C(=C[C@H](O)[C@@H]3[C@@]2(CCCC3(C)C)C)C=C1C(C)C
InChIKey: QEAIMIKGLGBTSA-ADLFWFRXSA-N
Synonyms: TAXODONE, (4bS,8aS,9S)-4,9-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one, RefChem:932607, (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one, 19039-02-2, NSC122420, 6,11-Dihydroxyabieta-7,9(11),13-trien-12-one, AC1L5HUE, (6|A)-6,11-dihydroxyabieta-7,9(11),13-trien-12-one, CHEBI:9420, SCHEMBL29929294, NSC-122420, C09196, AO-222/41148895, Q7689670
Theoretical properties:
molecular_formula: C20H28O3
molecular_weight: 316.4 g/mol
exact_mass: 316.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Taxodone is a diterpenoid.
wikipedia: Taxodone is a naturally occurring diterpenoid found in Taxodium distichum (bald cypress), Rosmarinus officinalis (rosemary), several salvia species and other plants, along with its oxidized rearrangement product, taxodione. Taxodone and taxodione exhibit anticancer, antibacterial, antioxidant, antifungal, insecticide, and antifeedant activities.
SMILES: O=C(O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)/C(=C/C=C/C(C(C=O)/C=C\CCCCCCCC(CC)C)(C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)C)/C
InChIKey: ZGBLADNGFNFPBV-OQMOJWPESA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Oxitriptyline
SMILES: O=C(N(C)C)COC1c2c(cccc2)CCc3c1cccc3
InChIKey: VBEZUCAXMREMFB-UHFFFAOYSA-N
Synonyms: Oxitriptyline, Oxitriptilina, Oxitriptylinum, Oxitriptyline [INN], Ossitriptilina, BS 7679, Ossitriptilina [DCIT], Oxitriptylinum [INN-Latin], Oxitriptilina [INN-Spanish], UNII-5YGV817KFT, 5YGV817KFT, BRN 2060344, DTXSID60183727, 10,11-Dihydro-5-(dimethylcarbamoyl)methoxy-5H-dibenzo(a,d)cycloheptene, 2-((10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)-N,N-dimethylacetamide, Oxitriptylinum (INN-Latin), 5H-DIBENZO(a,d)CYCLOHEPTENE, 10,11-DIHYDRO-5-(DIMETHYLCARBAMOYL)METHOXY-, Oxitriptilina (INN-Spanish), 2-[(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-N,N-dimethylacetamide, RefChem:168957, DTXCID00106218, 29541-85-3, SCHEMBL2110082, CHEMBL2104766, VBEZUCAXMREMFB-UHFFFAOYSA-N, N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)acetamide, NS00125900, Q15409354, 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl-oxy-N,N-dimethylacetamide, 2-[(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)oxy]-N,N-dimethylacetamide
Theoretical properties:
molecular_formula: C19H21NO2
molecular_weight: 295.4 g/mol
exact_mass: 295.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: OXITRIPTYLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxitriptyline (BS-7679) is an anticonvulsant of the tricyclic family which was never marketed.
Compound: L-norvaline
SMILES: O=C(O)[C@@H](N)CCC
InChIKey: SNDPXSYFESPGGJ-BYPYZUCNSA-N
Synonyms: L-norvaline, norvaline, 6600-40-4, (S)-2-Aminopentanoic acid, (2S)-2-aminopentanoic acid, L-2-Aminovaleric acid, L-2-aminopentanoic acid, A70UKS48FE, CHEBI:18314, DTXSID701018015, NSC-203786, alpha-Aminovaleric acid, RefChem:854766, (2S)-2-azaniumylpentanoate, DTXCID801476214, 229-543-3, h-nva-oh, (S)-2-Aminovaleric acid, Norvaline, L-, MFCD00064421, L-2-aminopentanoate, Pentanoic acid, 2-amino-, L(+)-Norvaline, 2S-amino-pentanoic acid, NVA, Valeric acid, 2-amino-, Norvaline (VAN), (S)-2-Aminovaleric acid; a-L-Aminopentanoic acid, L-NVA-OH, UNII-A70UKS48FE, alpha-L-Aminopentanoic acid, l-(+)-norvaline, Pentanoic acid, 2-amino-, (S)-, EINECS 229-543-3, NSC 203786, NORVALINE [MI], NORVALINE [WHO-DD], 2S-AMINOVALERIC ACID, SCHEMBL38405, (S)-2-amino-pentanoic acid, CHEMBL55612, orb1302562, L-Norvaline, arginase inhibitor, SCHEMBL27228697, MSK8329, (S)-(+)-2-Aminopentanoic acid, CS-D1371, HY-Y0399, L-.ALPHA.-AMINOVALERIC ACID, BDBM50357215, EBC-47393, LMFA01100041, AKOS006240270, DB04185, FN47252, AC-12879, AC-31149, AS-13576, SY001938, N0686, NS00005728, NS00082367, EN300-66088, C01826, F036432, Q418707, Z1033300662, 9555A1CC-4DD7-41F1-9133-98A0F33A16A6
Theoretical properties:
molecular_formula: C5H11NO2
molecular_weight: 117.15 g/mol
exact_mass: 117.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-2-aminopentanoic acid is a 2-aminopentanoic acid that has S-configuration. It has a role as a hypoglycemic agent, a neuroprotective agent and a bacterial metabolite. It is an enantiomer of a D-2-aminopentanoic acid. It is a tautomer of a L-2-aminopentanoic acid zwitterion.
chebi: A 2-aminopentanoic acid that has <i>S</i>-configuration.
chembl: NORVALINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Norvaline (abbreviated as Nva) is an amino acid with the formula CH3(CH2)2CH(NH2)CO2H. The compound is a structural analog of valeric acid and also an isomer of the more common amino acid valine. Like most other α-amino acids, norvaline is chiral. It is a white, water-soluble solid.
Compound: DL-NORVALINE
SMILES: O=C(O)C(N)CCC
InChIKey: SNDPXSYFESPGGJ-UHFFFAOYSA-N
Synonyms: DL-NORVALINE, 760-78-1, 2-Aminopentanoic acid, 2-Aminovaleric acid, Norvaline, DL-, (+-)-Norvaline, norvalines, DL-2-Aminovaleric Acid, NSC 7904, V639KTF2SZ, alpha-aminopentanoic acid, NSC-7904, EINECS 212-082-7, AI3-18299, CHEBI:19475, DTXSID00862403, 2-aminovalerate, 2-aminopentanoate, 2-aminovalerianic acid, alpha-amino-N-valerate, alpha-amino-N-valeric acid, 2-azaniumylpentanoate, DL2Aminopentanoic acid, DLalphaAminovaleric acid, RefChem:589970, alphaDLAminopentanoic acid, Valeric acid, 2amino, DL, DTXCID20811175, 212-082-7, H-DL-Nva-OH, DL-2-Aminopentanoic acid, DL-alpha-Aminovaleric acid, DL-.alpha.-Aminovaleric acid, (+/-)-2-Aminopentanoic acid, .alpha.-DL-Aminopentanoic acid, Valeric acid, 2-amino-, DL-, alpha-DL-Aminopentanoic acid, MFCD00064420, (.+-.)-Norvaline, (.+/-.)-Norvaline, Valeric acid, 2-amino-, UNII-V639KTF2SZ, DL-2-Aminovaleric acid; a-DL-Aminopentanoic acid; Norvaline, d,l-norvaline, d,1-norvaline, aminopentanoic acid, 2-Aminopentanoicacid, Valeric acid, DL-, DL-Norvaline, 99%, DL-Norvaline (Standard), .alpha.-Aminovaleric acid, (+/-)-NORVALINE, n-C3H7CH(NH2)COOH, SCHEMBL38404, .alpha.-L-Aminopentanoic acid, orb1309757, SCHEMBL5167177, SCHEMBL6291929, SCHEMBL8908014, NORVALINE DL-FORM [MI], SCHEMBL20555882, dl-.alpha.-Amino-N-valenic acid, NSC7904, DL-Norvaline, analytical standard, HY-W010510R, EBC-47392, NSC203786, s6334, STL182827, AKOS000173771, AKOS016050510, AB00929, AB02603, CS-W011226, FN10009, HY-W010510, AC-24060, AS-56356, SY035722, DB-045105, DB-056021, L(+)-Norvaline;L(+)-2-Aminovaleric acid, N0304, NS00080182, ST51031542, EN300-43623, D70899, T11054, F044733, Q27109182, 2F45875A-22E8-42D3-AAC2-FDF2B9FF233D, Pentanoic acid, 2-amino-, DL-;DL-2-Aminopentanoic acid, Z317024724
Theoretical properties:
molecular_formula: C5H11NO2
molecular_weight: 117.15 g/mol
exact_mass: 117.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-aminopentanoic acid is an alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group. It is functionally related to a valeric acid.
chebi: An α-amino acid that is valeric acid which is substituted at position 2 by an amino group.
wikipedia: Norvaline (abbreviated as Nva) is an amino acid with the formula CH3(CH2)2CH(NH2)CO2H. The compound is a structural analog of valeric acid and also an isomer of the more common amino acid valine. Like most other α-amino acids, norvaline is chiral. It is a white, water-soluble solid.
Compound: D-Norvaline
SMILES: O=C(O)[C@H](N)CCC
InChIKey: SNDPXSYFESPGGJ-SCSAIBSYSA-N
Synonyms: D-Norvaline, 2013-12-9, D-2-Aminopentanoic acid, D-2-Aminovaleric acid, (R)-norvaline, Norvaline, D-, 102E6YF9W5, CHEBI:28804, RefChem:1082915, 217-936-2, D(-)-Norvaline, (2R)-2-aminopentanoic acid, H-D-Nva-OH, (R)-2-AMINOPENTANOIC ACID, D-(-)-Norvaline, MFCD00008097, (2R)-2-azaniumylpentanoate, CHEMBL1916081, (R)-(-)-2-Aminopentanoic acid, (R)-2-Aminovaleric Acid, (.+-.)-Norvaline, D-Ape, (.+/-.)-Norvaline, Norvaline #, D-Nva, D-Norvaline, 99%, D-NVA-OH, 2-Amino-DL-Valeric acid, DL-alpha -Aminovaleric acid, alpha -DL-Aminopentanoic acid, Norvaline (ACD/Name 4.0), SCHEMBL197812, UNII-102E6YF9W5, dl-alpha-Amino-N-valenic acid, SCHEMBL27228679, DTXSID40942157, (2~{R})-2-azanylpentanoic acid, D-.ALPHA.-AMINOVALERIC ACID, NORVALINE D(-)-FORM [MI], EINECS 217-936-2, BDBM50357223, EBC-47394, SBB065919, AKOS016842315, FN47698, AC-24059, AS-12608, DA-52274, HY-41309, SY019949, CS-0015963, N0673, NS00081262, EN300-52917, C01799, N-9000, F044736, Q27103908, 4E196C57-449D-4636-BBBA-8D7CF53D6B8E, Z763365012
Theoretical properties:
molecular_formula: C5H11NO2
molecular_weight: 117.15 g/mol
exact_mass: 117.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 303 °C
solubility: 83.9 mg/mL at 25 °C
Descriptions:
pubchem: D-2-aminopentanoic acid is a 2-aminopentanoic acid that has R-configuration. It has a role as an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor. It is a D-alpha-amino acid and a 2-aminopentanoic acid. It is an enantiomer of a L-2-aminopentanoic acid.
chebi: A 2-aminopentanoic acid that has <i>R</i>-configuration.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Norvaline (abbreviated as Nva) is an amino acid with the formula CH3(CH2)2CH(NH2)CO2H. The compound is a structural analog of valeric acid and also an isomer of the more common amino acid valine. Like most other α-amino acids, norvaline is chiral. It is a white, water-soluble solid.
Compound: 13589-06-5
SMILES: O=C(O)[C@@H](NC(=O)[C@@H](N)[C@H](CC)C)Cc1c2c(cccc2)[nH]c1
InChIKey: BVRPESWOSNFUCJ-LKTVYLICSA-N
Synonyms: 13589-06-5, Ile-Trp, L-ISOLEUCYL-L-TRYPTOPHAN, AY4YUP87RZ, CHEBI:74080, DTXSID101029559, RefChem:1088202, DTXCID401514783, H-ILE-TRP-OH, Isoleucyl-Tryptophan, (S)-2-((2S,3S)-2-Amino-3-methylpentanamido)-3-(1H-indol-3-yl)Propanoic acid, L-Tryptophan, L-isoleucyl-, CHEMBL56923, MFCD00190934, (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid, L-Ile-L-Trp, UNII-AY4YUP87RZ, orb1299041, SCHEMBL3512696, BNC210?, IW, BDBM50407421, AKOS030525527, BP-41187, DA-71607, FI108082, MS-24687, HY-105858, CS-0026797, S0552, F87777, Q4836115, (2S)-2-[[(2S,3S)-2-azaniumyl-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoate, (2S)-2-[[(2S,3S)-2-azaniumyl-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
Theoretical properties:
molecular_formula: C17H23N3O3
molecular_weight: 317.4 g/mol
exact_mass: 317.17394160 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 108 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ile-Trp is a dipeptide formed from L-isoleucine and L-tryptophan residues. It has a role as a metabolite.
chebi: A dipeptide formed from <small>L</small>-isoleucine and <small>L</small>-tryptophan residues.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Xiongnu, also referred to as Xiong-nu or Hsiung-nu, is the language(s) presumed to be spoken by the Xiongnu, a people and confederation which existed from the 3rd century BCE to 100 AD. It is sparsely attested, and the extant material available on it comprises about 150 words, as well as what may be a two-line text transcribed using Chinese characters, which the Xiongnu may have used themselves for writing their language.
Compound: Methanediol
SMILES: O[C]O
InChIKey: VZOMUUKAVRPMBY-UHFFFAOYSA-N
Synonyms: Methanediol, Methylene glycol, dihydroxymethane, 463-57-0, CHEBI:48397, DTXSID50196801, 6Z20YM9257, RefChem:156911, DTXCID50119292, 207-339-5, formaldehyde hydrate, Methandiol, Methanediol-, UNII-6Z20YM9257, EINECS 207-339-5, Paraformaldehyde, powder, SCHEMBL4597, UNII-T0H3L6C7I5, SCHEMBL15938, SCHEMBL28460, SCHEMBL125283, SCHEMBL444487, SCHEMBL2473800, SCHEMBL7597667, T0H3L6C7I5, SCHEMBL30814232, SCHEMBL31478808, NS00080778, Aldacide; Flo-Mor; Granuform; Paraform; TransFix, F543822, Q332879, Q2365760
Theoretical properties:
molecular_formula: CH4O2
molecular_weight: 48.041 g/mol
exact_mass: 48.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methanediol is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups. It is a member of methanediols, an aldehyde hydrate and a one-carbon compound.
wikipedia: Methanediol, also known as formaldehyde monohydrate or methylene glycol, is an organic compound with chemical formula CH2(OH)2. It is the simplest geminal diol. In aqueous solutions it coexists with oligomers (short polymers). The compound is closely related and convertible to the industrially significant derivatives paraformaldehyde ((CH2O)n), formaldehyde (H2C=O), and 1,3,5-trioxane ((CH2O)3).
Methanediol is a product of the hydration reaction of formaldehyde. The equilibrium constant for hydration is estimated to be 103,CH2(OH)2 predominates in dilute (<0.1%) solution. In more concentrated solutions, it oligomerizes to HO(CH2O)nH.