1.0 2010-04-08 22:11:27 UTC 2019-11-26 03:10:42 UTC FDB014748 Cyclopassifloic acid C Constituent of Passiflora edulis (passion fruit). Cyclopassifloic acid C is found in fruits. Cyclopassifloic acid C C31H52O7 536.7404 536.371304018 4,6-dihydroxy-7,12,16-trimethyl-15-[2,5,6-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-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid 292167-36-3 CC(C)C(O)(CO)CCC(C)(O)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O InChI=1S/C31H52O7/c1-18(2)30(38,17-32)14-12-27(5,37)19-9-10-25(3)20-7-8-21-28(6,24(35)36)22(33)15-23(34)31(21)16-29(20,31)13-11-26(19,25)4/h18-23,32-34,37-38H,7-17H2,1-6H3,(H,35,36) MXCWXDOOLGFUMA-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 20-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 2.90 ALOGPS logs -4.49 ALOGPS solubility 1.72e-02 g/l ALOGPS logp 2.45 ChemAxon pka_strongest_acidic 4.46 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 4,6-dihydroxy-7,12,16-trimethyl-15-[2,5,6-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)CCC(C)(O)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O ChemAxon formula C31H52O7 ChemAxon inchi InChI=1S/C31H52O7/c1-18(2)30(38,17-32)14-12-27(5,37)19-9-10-25(3)20-7-8-21-28(6,24(35)36)22(33)15-23(34)31(21)16-29(20,31)13-11-26(19,25)4/h18-23,32-34,37-38H,7-17H2,1-6H3,(H,35,36) ChemAxon inchikey MXCWXDOOLGFUMA-UHFFFAOYSA-N ChemAxon polar_surface_area 138.45 ChemAxon refractivity 143.83 ChemAxon polarizability 61.36 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 59118 Specdb::MsMs 59119 Specdb::MsMs 59120 Specdb::MsMs 115170 Specdb::MsMs 115171 Specdb::MsMs 115172 Specdb::MsMs 2350840 Specdb::MsMs 2350841 Specdb::MsMs 2350842 Specdb::MsMs 2588734 Specdb::MsMs 2588735 Specdb::MsMs 2588736 Specdb::CMs 19900 Specdb::CMs 44650 Specdb::CMs 256965 Specdb::CMs 256966 Specdb::CMs 256967 Specdb::CMs 256968 Specdb::CMs 256969 Specdb::CMs 256970 Specdb::CMs 256971 Specdb::CMs 256972 Specdb::CMs 256973 Specdb::CMs 256974 Specdb::CMs 256975 Specdb::CMs 256976 Specdb::CMs 256977 Specdb::CMs 256978 Specdb::CMs 256979 Specdb::CMs 256980 Specdb::CMs 256981 Specdb::CMs 256982 Specdb::CMs 256983 Specdb::CMs 256984 Specdb::CMs 256985 Specdb::CMs 256986 Specdb::CMs 256987 HMDB35945 #<Reference:0x000055ce30fbda98> Fruits Unknown generic