1.0 2010-04-08 22:12:03 UTC 2019-11-26 03:12:14 UTC FDB015804 Ceanothenic acid Constituent of Ceanothus americanus (New Jersey tea). Ceanothenic acid is found in tea. C29H42O4 454.6414 454.308309832 (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icos-7-ene-1,18-dicarboxylic acid (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icos-7-ene-1,18-dicarboxylic acid [H][C@]12CCC3[C@@]4(C)C=CC(C)(C)C4CC[C@@]3(C)[C@@]1(CC[C@]1(CC[C@H](C21)C(C)=C)C(O)=O)C(O)=O InChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20?,21?,22?,26-,27+,28-,29+/m0/s1 CMDOQXSBVNWCEM-JEPMADDYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids logp 5.18 ALOGPS logs -5.92 ALOGPS solubility 5.49e-04 g/l ALOGPS melting_point Mp 350-354° dec. logp 6.26 ChemAxon pka_strongest_acidic 4.28 ChemAxon iupac (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icos-7-ene-1,18-dicarboxylic acid ChemAxon average_mass 454.6414 ChemAxon mono_mass 454.308309832 ChemAxon smiles [H][C@]12CCC3[C@@]4(C)C=CC(C)(C)C4CC[C@@]3(C)[C@@]1(CC[C@]1(CC[C@H](C21)C(C)=C)C(O)=O)C(O)=O ChemAxon formula C29H42O4 ChemAxon inchi InChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20?,21?,22?,26-,27+,28-,29+/m0/s1 ChemAxon inchikey CMDOQXSBVNWCEM-JEPMADDYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 129.34 ChemAxon polarizability 52 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15642 Specdb::CMs 45076 Specdb::CMs 153678 Specdb::MsMs 60669 Specdb::MsMs 60670 Specdb::MsMs 60671 Specdb::MsMs 117033 Specdb::MsMs 117034 Specdb::MsMs 117035 Specdb::MsMs 2673224 Specdb::MsMs 2673225 Specdb::MsMs 2673226 Specdb::MsMs 3031610 Specdb::MsMs 3031611 Specdb::MsMs 3031612 HMDB36850 #<Reference:0x0000561272f644f8> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442