Compound: ABIETIC ACID
SMILES: O=C(O)[C@]1([C@H]2[C@@]([C@@H]3C(C=C(C(C)C)CC3)=CC2)(CCC1)C)C
InChIKey: RSWGJHLUYNHPMX-ONCXSQPRSA-N
Synonyms: ABIETIC ACID, 514-10-3, Sylvic acid, l-Abietic acid, 7,13-Abietadien-18-oic acid, 13-Isopropylpodocarpa-7,13-dien-15-oic acid, Kyselina abietova, V3DHX33184, NSC-25149, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)-, (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid, DTXSID7022047, CHEBI:28987, Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-, RefChem:5505, DTXCID202047, 208-178-3, Abietate, Rosin Acid, MFCD03423567, (-)-Abietic acid, (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid, Abietic Acid, >95%, NSC 25149, NSC25149, (1R,4AR,4BR,10AR)-1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-1-PHENANTHRENECARBOXYLIC ACID, Abietic Acid, 75%, NCGC00166273-01, Abieta-7,13-dien-18-oic acid, abieta-7,13-dien-18-oate, Kyselina abietova [Czech], Abietic acid dimer, 15522-12-0, CCRIS 3183, Abietic acid, technical, EINECS 208-178-3, Kolophonium, UNII-V3DHX33184, AI3-17273, Levamisole resinate, AbietinsA currencyure, Rosin [USP], Abietic acid, 90%, Caswell No. 667, DSSTox_CID_2047, ABIETIC ACID [MI], DSSTox_RID_82575, DSSTox_GSID_47831, SCHEMBL28888, CHEMBL71893, Podocarpa-7, 13-isopropyl-, EM 3, UNII-88S87KL877, RSWGJHLUYNHPMX-ONCXSQPRSA-, AAA51410, MSK40139, EINECS 232-475-7, Tox21_112386, BDBM50442901, EBC-47496, NSC154789, Podocarpa-7, 13-isopropyl-, dimer, s5122, AKOS016036412, Abietic acid, technical, ~75% (GC), CCG-267495, EPA Pesticide Chemical Code 067205, LMPR0104050001, NSC-154789, (1R,4aR,4bR,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid, (5beta)-abieta-7,13-dien-18-oic acid, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl- )-, AS-35301, DA-50090, NCI60_002007, SY010377, NS00075578, C06087, EC 232-475-7, EN300-1699654, F448634, Q321068, WLN: L B666 EU GUTJ A1 EY1&1 KVQ K1, C32BF2BB-9F97-4AF5-8F5E-06BC0EA97E83, F8881-8980, Z1954802293, Abietic acidColeonol; colforsina; colforsine; colforsinum; Boforsin, (1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid, (1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid, 1-Phenanthrenecarboxylic acid,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-, A9H, InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Theoretical properties:
molecular_formula: C20H30O2
molecular_weight: 302.5 g/mol
exact_mass: 302.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 482 °F at 9 mmHg (NTP, 1992)
melting_point: 343 to 345 °F (NTP, 1992)
Descriptions:
pubchem: Abietic acid is an abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. It has a role as a plant metabolite. It is a monocarboxylic acid and an abietane diterpenoid. It is a conjugate acid of an abietate.
chebi: An abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18.
chembl: ABIETIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Abietic acid (also known as abietinic acid or sylvic acid) is a diterpenoid found in coniferous trees. It is supposed to exist to defend the host plant from insect attack or various wounds. Chemically, it is a complicated molecule featuring two alkene groups and a carboxylic acid within a chiral tricyclic framework. As the major component of rosin, it is commercially important. Historically speaking, it was a major component of naval stores. It is the most common of the resin acids. Another common resin acid is pimaric acid, which converts to abietic acid upon heating.