1.0 2010-04-08 22:11:27 UTC 2019-11-26 03:10:42 UTC FDB014746 Cyclopassifloic acid A Constituent of Passiflora edulis (passion fruit). Cyclopassifloic acid A is found in fruits. Cyclopassifloic acid A C31H52O7 536.7404 536.371304018 4,6-dihydroxy-7,12,16-trimethyl-15-[3,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid 4,6-dihydroxy-7,12,16-trimethyl-15-(3,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid 292167-34-1 CC(C)C(O)(CO)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O InChI=1S/C31H52O7/c1-17(2)30(38,16-32)14-20(33)18(3)19-9-10-27(5)21-7-8-22-28(6,25(36)37)23(34)13-24(35)31(22)15-29(21,31)12-11-26(19,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37) DHBRFQPOOWANLV-UHFFFAOYSA-N belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cycloartanols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cycloartanols and derivatives Aliphatic homopolycyclic compounds 1-hydroxysteroids 11-hydroxysteroids 3-hydroxysteroids 4-carboxy steroids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Fatty alcohols Hydrocarbon derivatives Hydroxy bile acids, alcohols and derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Primary alcohols Secondary alcohols Tertiary alcohols Triterpenoids 1-hydroxysteroid 11-hydroxysteroid 15-hydroxysteroid 22-hydroxysteroid 24-hydroxysteroid 25-hydroxysteroid 3-hydroxysteroid 4-carboxy steroid 9b,19-cyclo-lanostane-skeleton Alcohol Aliphatic homopolycyclic compound Beta-hydroxy acid Bile acid, alcohol, or derivatives Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cycloartane-skeleton Cycloartanol-skeleton Fatty acyl Fatty alcohol Hexahydroxy bile acid, alcohol, or derivatives Hydrocarbon derivative Hydroxy acid Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Polyol Primary alcohol Secondary alcohol Steroid acid Tertiary alcohol Triterpenoid logp 2.63 ALOGPS logs -4.41 ALOGPS solubility 2.11e-02 g/l ALOGPS melting_point Mp 229-231° logp 2.38 ChemAxon pka_strongest_acidic 4.46 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 4,6-dihydroxy-7,12,16-trimethyl-15-[3,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid ChemAxon average_mass 536.7404 ChemAxon mono_mass 536.371304018 ChemAxon smiles CC(C)C(O)(CO)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O ChemAxon formula C31H52O7 ChemAxon inchi InChI=1S/C31H52O7/c1-17(2)30(38,16-32)14-20(33)18(3)19-9-10-27(5)21-7-8-22-28(6,25(36)37)23(34)13-24(35)31(22)15-29(21,31)12-11-26(19,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37) ChemAxon inchikey DHBRFQPOOWANLV-UHFFFAOYSA-N ChemAxon polar_surface_area 138.45 ChemAxon refractivity 143.7 ChemAxon polarizability 61.32 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 94410 Specdb::MsMs 94411 Specdb::MsMs 94412 Specdb::MsMs 158433 Specdb::MsMs 158434 Specdb::MsMs 158435 Specdb::MsMs 2822012 Specdb::MsMs 2822013 Specdb::MsMs 2822014 Specdb::MsMs 2859652 Specdb::MsMs 2859653 Specdb::MsMs 2859654 Specdb::CMs 24522 Specdb::CMs 44649 Specdb::CMs 256863 Specdb::CMs 256864 Specdb::CMs 256865 Specdb::CMs 256866 Specdb::CMs 256867 Specdb::CMs 256868 Specdb::CMs 256869 Specdb::CMs 256870 Specdb::CMs 256871 Specdb::CMs 256872 Specdb::CMs 256873 Specdb::CMs 256874 Specdb::CMs 256875 Specdb::CMs 256876 Specdb::CMs 256877 Specdb::CMs 256878 Specdb::CMs 256879 Specdb::CMs 256880 Specdb::CMs 256881 Specdb::CMs 256882 Specdb::CMs 256883 Specdb::CMs 256884 Specdb::CMs 256885 HMDB35943 #<Reference:0x000055ce30a7e7f8> Fruits Unknown generic