1.0 2020-04-02 17:55:36 UTC 2025-11-19 03:07:59 UTC FDB097394 Zizyberenalic acid C31H60O5 512.8051 512.44407503 (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icos-15-ene-5-carboxylic acid (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icos-15-ene-5-carboxylic acid [H]C(O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3 JADYBWICRJWGBW-UHFFFAOYSA-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 Aliphatic homopolycyclic compounds 18-hydroxysteroids 3-carboxy steroids Aldehydes Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxosteroids 18-hydroxysteroid 18-oxosteroid 3-carboxy steroid Aldehyde Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Steroid Steroid acid Triterpenoid logp 6.21 ALOGPS logs -6.25 ALOGPS solubility 2.56e-04 g/l ALOGPS logp 6.34 ChemAxon pka_strongest_acidic 4.7 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icos-15-ene-5-carboxylic acid ChemAxon average_mass 512.8051 ChemAxon mono_mass 512.44407503 ChemAxon smiles [H]C(O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC ChemAxon formula C31H60O5 ChemAxon inchi InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3 ChemAxon inchikey JADYBWICRJWGBW-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 132.7 ChemAxon polarizability 53.32 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240124 Specdb::MsMs 240125 Specdb::MsMs 240126 Specdb::MsMs 242179 Specdb::MsMs 242180 Specdb::MsMs 242181 Jujube Type 1 specific Ziziphus zizyphus 48393 Milk (Cow) Type 2 specific 119.55 336.0 1.2 uM