1.0 2010-04-08 22:05:08 UTC 2019-11-26 02:56:41 UTC FDB001852 Kuguacin A Kuguacin a is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Kuguacin a can be found in bitter gourd, which makes kuguacin a a potential biomarker for the consumption of this food product. C30H46O4 470.6838 470.33960996 (1R,2R,5S,10S,11S,14R,15R)-5-hydroxy-14-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde (1R,2R,5S,10S,11S,14R,15R)-5-hydroxy-14-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde 1009343-97-8 O=C[C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(C)[C@]1([H])C(=O)C=C1[C@@]2([H])CC[C@H](O)C1(C)C)C(C)C\C=C\C(O)(C)C InChI=1S/C30H46O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,24-25,33-34H,9-12,14-16H2,1-7H3/b13-8+/t19?,20-,21-,24+,25+,28-,29+,30-/m1/s1 HJGYRKQQQWEVSH-YPCDWISISA-N belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. Cucurbitacins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins Aliphatic homopolycyclic compounds 14-alpha-methylsteroids 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids 7-oxosteroids Aldehydes Cyclic alcohols and derivatives Cyclohexenones Delta-5-steroids Hydrocarbon derivatives Organic oxides Secondary alcohols Tertiary alcohols Triterpenoids 14-alpha-methylsteroid 25-hydroxysteroid 3-beta-hydroxy-delta-5-steroid 3-beta-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid 7-oxosteroid Alcohol Aldehyde Aliphatic homopolycyclic compound Carbonyl group Cucurbitacin skeleton Cyclic alcohol Cyclohexenone Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Tertiary alcohol Triterpenoid logp 5.40 ALOGPS logs -5.51 ALOGPS solubility 1.45e-03 g/l ALOGPS logp 4.95 ChemAxon pka_strongest_acidic 16.24 ChemAxon pka_strongest_basic -0.77 ChemAxon iupac (1R,2R,5S,10S,11S,14R,15R)-5-hydroxy-14-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde ChemAxon average_mass 470.6838 ChemAxon mono_mass 470.33960996 ChemAxon smiles O=C[C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(C)[C@]1([H])C(=O)C=C1[C@@]2([H])CC[C@H](O)C1(C)C)C(C)C\C=C\C(O)(C)C ChemAxon formula C30H46O4 ChemAxon inchi InChI=1S/C30H46O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,24-25,33-34H,9-12,14-16H2,1-7H3/b13-8+/t19?,20-,21-,24+,25+,28-,29+,30-/m1/s1 ChemAxon inchikey HJGYRKQQQWEVSH-YPCDWISISA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 138.2 ChemAxon polarizability 55.26 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 90828 Specdb::MsMs 90829 Specdb::MsMs 90830 Specdb::MsMs 154086 Specdb::MsMs 154087 Specdb::MsMs 154088 Specdb::MsMs 3598768 Specdb::MsMs 3598769 Specdb::MsMs 3598770 Specdb::MsMs 3598771 Specdb::MsMs 3598772 Specdb::MsMs 3598773 Bitter gourd Type 1 specific Momordica charantia 3673