1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid
PubChem CID: 98285
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| Compound Synonyms | 6052-68-2, 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid, 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid, 1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid, CCRIS 6486, CK2W5X3J2K, MFCD00204332, NSC 96912, Tetrahydro-beta-carboline-3-carboxylic acid, NSC-96912, CHEBI:91151, DTXSID401032096, TRYPTOPHAN IMPURITY H [EP IMPURITY], 3-Carboxy-1,2,3,4-tetrahydro-2-carboline, N-ACETYLTRYPTOPHAN IMPURITY H [EP IMPURITY], DL-1,2,3,4-TETRAHYDRO-3-CARBOXY-2-CARBOLINE, L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid, (+/-)-1,2,3,4-TETRAHYDRO-3-CARBOXY-2-CARBOLINE, 1H-Pyrido(3,4-b)indole-3-carboxylic acid, 2,3,4,9-tetrahydro-, (3RS)-1,2,3,4-TETRAHYDRO-9H-.BETA.-CARBOLINE-3-CARBOXYLIC ACID, H-D-Tpi-OH, D-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid, D-Tryptoline-3-carboxylic acid, D-1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-3-carboxylic acid, TRYPTOPHAN IMPURITY H (EP IMPURITY), Maybridge1_002151, N-ACETYLTRYPTOPHAN IMPURITY H (EP IMPURITY), MFCD00272641, H-Tpi-OH, L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid, L-Tryptoline-3-carboxylic acid, L-1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-3-carboxylic acid, THBC-CA, ChemDiv1_000471, UNII-CK2W5X3J2K, CBDivE_002277, CBDivE_005090, SCHEMBL416558, CHEMBL149177, FSNCEEGOMTYXKY-UHFFFAOYSA-, HMS547J17, HMS588F09, DTXCID30893088, .beta.-Carbocine-3-carboxylic acid, GAA05268, NSC96912, CCG-41295, STK387520, AKOS000273957, AKOS016038051, Carboline base + 4H, carboxylic acid, MS-1161, SB45333, SDCCGMLS-0065883.P001, SY025587, SY064539, DB-025745, CS-0020443, EU-0001445, NS00098076, 3-Carboxy-1,2,3,4-tetrahydro-beta-carboline, 3S-tetrahydro-beta-carboline-3-carboxylic acid, EN300-111082, AF-399/25070003, SR-01000399955, (-)-3-Carboxy-1,2,3,4-tetrahydro-beta-carboline, SR-01000399955-1, SR-01000399955-2, Q27163087, Z56762879, 2,3,4,9-Tetrahydro-1H-ss-carboline-3-carboxylic acid, F0037-1026, 1,2,3,4-tetrahydro-pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid #, (3RS)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid, 2,3,4,9-Tetrahydro-1H-pyrido[3,4-?]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylicacid, (3RS)-1,2,3,4-TETRAHYDRO-9H-BETA-CARBOLINE-3-CARBOXYLIC ACID, InChI=1/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OC=O)CNCccC6)cccccc6[nH]9 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Widespread in many foodstuffs especially fruit juices, jams and fermented foods or beverages. Formed by Pictet-Spengler condensation of L-tryptophan and formaldehyde in nature or during food processing. L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid is found in garden tomato (variety). |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyridoindoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)CNCC3 |
| Inchi Key | FSNCEEGOMTYXKY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (-)-3-Carboxy-1,2,3,4-tetrahydro-beta-carboline, 1,2,3,4-Tetrahydro-b-carboline-3-carboxylic acid, L-form, 3-Carboxy-1,2,3,4-tetrahydro-beta-carboline, Cyclomethyltryptophan, L-1,2,3,4-Tetrahydronorharman-3-carboxylic acid, 3-Carboxy-1,2,3,4-tetrahydro-2-carboline, CCRIS 6486, NSC 96912, L-1,2,3,4-Tetrahydro-b-carboline-3-carboxylate, L-1,2,3,4-Tetrahydro-b-carboline-3-carboxylic acid, L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylate, L-1,2,3,4-Tetrahydro-β-carboline-3-carboxylate, L-1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid, 1,2,3,4-Tetrahydro-b-carboline-3-carboxylate, 1,2,3,4-Tetrahydro-b-carboline-3-carboxylic acid, 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylate, 1,2,3,4-Tetrahydro-β-carboline-3-carboxylate, 1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid, 3S-Tetrahydro-beta-carboline-3-carboxylic acid, 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid, (S)-isomer, 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid,(+-)-isomer, THBC-CA, 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid, 1,2,3,4-tetrahydro-β-carboline-3-carboxylic acids |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CNC, c[nH]c |
| Compound Name | 1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid |
| Kingdom | Organic compounds |
| Exact Mass | 216.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16) |
| Smiles | C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta carbolines |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all