Compound: ellagic acid
SMILES: O=c1oc2c(O)c(O)cc3c2c4c1cc(O)c(c4oc3=O)O
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Synonyms: ellagic acid, 476-66-4, Benzoaric acid, Lagistase, Eleagic acid, Elagostasine, Alizarine Yellow, 2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione, Gallogen, Acide ellagique, Acido elagico, Llagic acid, Acidum ellagicum, Gallogen (astringent), C.I. 55005, C.I. 75270, DTXSID2020557, 19YRN3ZS9P, NSC407286, NSC-407286, NSC-656272, NSC656272, 2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, DTXCID60557, CHEBI:4775, 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione, 2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, (1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-, Acid, Benzoaric, [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-, Acid, Ellagic, 2,3,7,8-tetrahydroxychromeno(5,4,3-cde)chromene-5,10-dione, 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo(6.6.2.0^(4,16).0^(11,15))hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione, 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione, 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione, RefChem:5789, 4,4',5,5',6,6'-Hexahydrodiphenic acid 2,6,2',6'-dilactone, 2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)(1)-benzopyran-5,10-dione, 207-508-3, Ellagicacid, Ellagate, Gallogen, astringent, MLS000069632, eleagicacid, CHEMBL6246, SMR000058244, MFCD00006914, 4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone, tetrahydroxy[?]dione, NCGC00017245-02, 2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)-(1)benzopyran-5,10-dione, Gallogen (VAN), C14H6O8, Ellagic acid [INN:DCF], CAS-476-66-4, Acido elagico [INN-Spanish], CCRIS 774, Acide ellagique [INN-French], Acidum ellagicum [INN-Latin], SR-01000721925, EINECS 207-508-3, UNII-19YRN3ZS9P, NSC 407286, NSC 656272, BRN 0047549, Benzoarate, Ellagsaeure, Eleagate, Ellagic, Llagate, ellagic-acid, Elagic Acid, HSDB 7574, 2zjw, REF, Ellagic acid, 96%, Spectrum_001194, Ellagic acid - 97%, Ellagic acid (Standard), Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-delta-lactone, Spectrum2_000905, Spectrum3_001535, Spectrum4_000750, Spectrum5_000959, ELLAGIC ACID [MI], ELLAGIC ACID [INN], ELLAGIC ACID [HSDB], Oprea1_032884, SCHEMBL20429, BSPBio_002950, KBioGR_001080, KBioSS_001674, 5-19-07-00108 (Beilstein Handbook Reference), MLS006011868, BIDD:ER0482, BIDD:GT0565, SPECTRUM1502245, SPBio_000750, ELLAGIC ACID [WHO-DD], BDBM4078, LTK-20, orb1310586, orb3140545, SCHEMBL29439360, SCHEMBL30475160, BCBcMAP01_000154, cid_5281855, GTPL13035, HY-B0183R, KBio2_001674, KBio2_004242, KBio2_006810, KBio3_002450, Ellagic acid, analytical standard, WLZ4635, HMS1921N20, HMS3673M09, HMS6019K05, Pharmakon1600-01502245, HY-B0183, MSK40019, TNP00132, Tox21_110805, BBL009292, CCG-36358, EBC-13879, NSC758198, s1327, SBB006501, STK801964, Ellagic acid, >=96.0% (HPCE), AKOS004120045, Tox21_110805_1, CS-2067, DB08846, FE11568, NSC-758198, SDCCGMLS-0066664.P001, SMP1_000111, NCGC00017245-01, NCGC00017245-03, NCGC00017245-04, NCGC00017245-05, NCGC00017245-06, NCGC00017245-07, NCGC00017245-08, NCGC00017245-09, NCGC00017245-10, NCGC00017245-12, NCGC00017245-17, NCGC00094975-01, NCGC00094975-02, NCGC00094975-03, NCGC00094975-04, NCGC00178375-01, AC-11647, AC-30710, AS-35095, FE164947, NCI60_003869, ST057073, SY075791, SBI-0051742.P002, E0375, Ellagic Acid, Dihydrate - CAS 476-66-4, NS00015154, C10788, MLS-0066664.0001, AB00052292_11, AB00052292_12, EN300-6472707, F387721, Q422044, SR-01000721925-3, SR-01000721925-4, SR-01000721925-5, SR-01000721925-6, SR-01000721925-7, BRD-K30466858-001-05-4, BRD-K30466858-001-08-8, BRD-K30466858-001-09-6, BRD-K30466858-001-10-4, Ellagic acid, primary pharmaceutical reference standard, Diphenic acid,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone, 2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione #, Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone, [1]Benzopyrano[5,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-, 2,3,7,8-Tetrahydroxy[1]benzopyrano-[5,4,3-cde][1]benzopyran-5,10-dione, [1,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone, (1,1'-Biphenyl)-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone, 122328-15-8, 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione, 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
Theoretical properties:
molecular_formula: C14H6O8
molecular_weight: 302.19 g/mol
exact_mass: 302.00626715 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Cream colored needles from pyridine
color: Cream colored needles from pyridine
melting_point: greater than 680 °F (NTP, 1992)
density: 1.667 at 64 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 70 °F (NTP, 1992)
Descriptions:
pubchem: Ellagic acid is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor, a geroprotector, an antioxidant, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, a food additive, an EC 2.5.1.18 (glutathione transferase) inhibitor, a plant metabolite, a fungal metabolite, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor and a skin lightening agent. It is a lactone, a polyphenol, a member of catechols, an organic heterotetracyclic compound and a cyclic ketone. It is functionally related to a gallic acid. It is a conjugate acid of an ellagic acid(2-).
chebi: An organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates.
chembl: ELLAGIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ellagic acid is a polyphenol found in numerous fruits and vegetables. It is the dilactone of hexahydroxydiphenic acid.