1.0 2010-04-08 22:09:18 UTC 2019-11-26 03:04:07 UTC FDB010792 Balanitesin Constituent of soapberry tree fruits (Balanites aegyptiaca). Balanitesin is found in fruits. Balanitesin C60H98O29 1283.4027 1282.619377174 2-{[2-({6-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}oxan-3-yl)oxy]-4-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 2-{[2-({6-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}oxan-3-yl)oxy]-4-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 212369-13-6 CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OCC(O)C(O)C1OC1OCC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OCC(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C60H98O29/c1-22(18-77-52-47(74)44(71)41(68)34(17-61)84-52)9-14-60(76)23(2)36-33(89-60)16-30-28-8-7-26-15-27(10-12-58(26,5)29(28)11-13-59(30,36)6)83-55-49(40(67)32(63)20-79-55)88-56-50(86-53-46(73)39(66)31(62)19-78-53)42(69)35(21-80-56)85-57-51(45(72)38(65)25(4)82-57)87-54-48(75)43(70)37(64)24(3)81-54/h7,22-25,27-57,61-76H,8-21H2,1-6H3 HPAZMTUJBDFPDN-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Acetals Alkyl glycosides Delta-5-steroids Furostanes and derivatives Hemiacetals Hydrocarbon derivatives Hydroxysteroids O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 22-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Delta-5-steroid Fatty acyl Fatty acyl glycoside Furostane-skeleton Glycosyl compound Hemiacetal Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Tetrahydrofuran logp -0.60 ALOGPS logs -2.81 ALOGPS solubility 2.01e+00 g/l ALOGPS logp -2.9 ChemAxon pka_strongest_acidic 11.51 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-{[2-({6-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}oxan-3-yl)oxy]-4-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon average_mass 1283.4027 ChemAxon mono_mass 1282.619377174 ChemAxon smiles CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OCC(O)C(O)C1OC1OCC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OCC(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C60H98O29 ChemAxon inchi InChI=1S/C60H98O29/c1-22(18-77-52-47(74)44(71)41(68)34(17-61)84-52)9-14-60(76)23(2)36-33(89-60)16-30-28-8-7-26-15-27(10-12-58(26,5)29(28)11-13-59(30,36)6)83-55-49(40(67)32(63)20-79-55)88-56-50(86-53-46(73)39(66)31(62)19-78-53)42(69)35(21-80-56)85-57-51(45(72)38(65)25(4)82-57)87-54-48(75)43(70)37(64)24(3)81-54/h7,22-25,27-57,61-76H,8-21H2,1-6H3 ChemAxon inchikey HPAZMTUJBDFPDN-UHFFFAOYSA-N ChemAxon polar_surface_area 443.67 ChemAxon refractivity 297.28 ChemAxon polarizability 133.78 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 29 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 45651 Specdb::MsMs 45652 Specdb::MsMs 45653 Specdb::MsMs 125157 Specdb::MsMs 125158 Specdb::MsMs 125159 Specdb::MsMs 2396292 Specdb::MsMs 2396293 Specdb::MsMs 2396294 Specdb::MsMs 2541959 Specdb::MsMs 2541960 Specdb::MsMs 2541961 Specdb::NmrOneD 115378 Specdb::NmrOneD 115379 Specdb::NmrOneD 115380 Specdb::NmrOneD 115381 Specdb::NmrOneD 115382 Specdb::NmrOneD 115383 Specdb::NmrOneD 115384 Specdb::NmrOneD 115385 Specdb::NmrOneD 115386 Specdb::NmrOneD 115387 Specdb::NmrOneD 115388 Specdb::NmrOneD 115389 Specdb::NmrOneD 115390 Specdb::NmrOneD 115391 Specdb::NmrOneD 115392 Specdb::NmrOneD 115393 Specdb::NmrOneD 115394 Specdb::NmrOneD 115395 Specdb::NmrOneD 115396 Specdb::NmrOneD 115397 HMDB32818 #<Reference:0x000055ce307eeab0> Fruits Unknown generic