1.0 2020-04-02 17:35:19 UTC 2025-11-19 03:07:40 UTC FDB097227 Alphitolic acid C48H90NO8P 840.221 839.64040586 (1R,2S,5S,8R,14R,16R,17R)-16,17-dihydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-ene-5-carboxylic acid (1R,2S,5S,8R,14R,16R,17R)-16,17-dihydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-ene-5-carboxylic acid [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,46H,6-8,10,12-14,16,18-20,22,24-45H2,1-5H3/b11-9-,17-15-,23-21-/t46-/m1/s1 REABNEVSLLNWCN-NEUZZYPFSA-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 1,2-diols 18-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Delta-7-steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxosteroids Secondary alcohols 1,2-diol 18-hydroxysteroid 18-oxosteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Delta-7-steroid Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Steroid Triterpenoid logp 5.67 ALOGPS logs -5.04 ALOGPS solubility 4.27e-03 g/l ALOGPS logp 5.16 ChemAxon pka_strongest_acidic 4.72 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac (1R,2S,5S,8R,14R,16R,17R)-16,17-dihydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-ene-5-carboxylic acid ChemAxon average_mass 840.221 ChemAxon mono_mass 839.64040586 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC ChemAxon formula C48H90NO8P ChemAxon inchi InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,46H,6-8,10,12-14,16,18-20,22,24-45H2,1-5H3/b11-9-,17-15-,23-21-/t46-/m1/s1 ChemAxon inchikey REABNEVSLLNWCN-NEUZZYPFSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 134.84 ChemAxon polarizability 54.79 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240505 Specdb::MsMs 240506 Specdb::MsMs 240507 Specdb::MsMs 242560 Specdb::MsMs 242561 Specdb::MsMs 242562 Jujube Type 1 specific Ziziphus zizyphus 48393 Milk (Cow) Type 2 specific 1.0406 2.0 0.043 uM