1.0
2010-04-08 22:12:08 UTC
2018-05-29 01:23:24 UTC
FDB015921
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester
Constituent of Quillaja saponaria (soap-bark tree)
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester
C79H124O43
1761.8041
1760.751632714
6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
299184-60-4
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O
InChI=1S/C79H124O43/c1-26-40(87)45(92)50(97)66(107-26)116-58-54(101)60(64(103)104)118-72(62(58)120-69-53(100)48(95)44(91)35(23-82)113-69)114-39-14-15-75(7)36(76(39,8)25-83)13-16-77(9)37(75)12-11-30-31-19-74(5,6)17-18-79(31,38(86)20-78(30,77)10)73(105)122-71-63(61(57(28(3)109-71)110-29(4)84)119-68-52(99)47(94)43(90)34(22-81)112-68)121-70-55(102)59(117-67-51(98)46(93)42(89)33(21-80)111-67)56(27(2)108-70)115-65-49(96)41(88)32(85)24-106-65/h11,25-28,31-63,65-72,80-82,85-102H,12-24H2,1-10H3,(H,103,104)
JOBJJOSSDRZNJO-UHFFFAOYSA-N
belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
Triterpene saponins
Organic compounds
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Aliphatic heteropolycyclic compounds
Acetals
Aldehydes
Beta hydroxy acids and derivatives
Carboxylic acid esters
Carboxylic acids
Cyclic alcohols and derivatives
Fatty acyl glycosides
Hydrocarbon derivatives
O-glucuronides
O-glycosyl compounds
Oligosaccharides
Organic oxides
Oxacyclic compounds
Oxanes
Polyols
Primary alcohols
Pyrans
Secondary alcohols
Steroids and steroid derivatives
Tricarboxylic acids and derivatives
Triterpenoids
1-o-glucuronide
Acetal
Alcohol
Aldehyde
Aliphatic heteropolycyclic compound
Beta-hydroxy acid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Carboxylic acid ester
Cyclic alcohol
Fatty acyl
Fatty acyl glycoside
Glucuronic acid or derivatives
Glycosyl compound
Hydrocarbon derivative
Hydroxy acid
O-glucuronide
O-glycosyl compound
Oligosaccharide
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Oxane
Polyol
Primary alcohol
Pyran
Secondary alcohol
Steroid
Tricarboxylic acid or derivatives
Triterpene saponin
Triterpenoid
logp
0.08
logs
-2.24
solubility
1.01e+01 g/l
logp
-5.7
pka_strongest_acidic
3.32
pka_strongest_basic
-3.9
iupac
6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid
average_mass
1761.8041
mono_mass
1760.751632714
smiles
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O
formula
C79H124O43
inchi
InChI=1S/C79H124O43/c1-26-40(87)45(92)50(97)66(107-26)116-58-54(101)60(64(103)104)118-72(62(58)120-69-53(100)48(95)44(91)35(23-82)113-69)114-39-14-15-75(7)36(76(39,8)25-83)13-16-77(9)37(75)12-11-30-31-19-74(5,6)17-18-79(31,38(86)20-78(30,77)10)73(105)122-71-63(61(57(28(3)109-71)110-29(4)84)119-68-52(99)47(94)43(90)34(22-81)112-68)121-70-55(102)59(117-67-51(98)46(93)42(89)33(21-80)111-67)56(27(2)108-70)115-65-49(96)41(88)32(85)24-106-65/h11,25-28,31-63,65-72,80-82,85-102H,12-24H2,1-10H3,(H,103,104)
inchikey
JOBJJOSSDRZNJO-UHFFFAOYSA-N
polar_surface_area
670.25
refractivity
393.68
polarizability
176.46
rotatable_bond_count
24
acceptor_count
41
donor_count
22
physiological_charge
-1
formal_charge
0
Specdb::NmrOneD
137730
Specdb::NmrOneD
137731
Specdb::NmrOneD
137732
Specdb::NmrOneD
137733
Specdb::NmrOneD
137734
Specdb::NmrOneD
137735
Specdb::NmrOneD
137736
Specdb::NmrOneD
137737
Specdb::NmrOneD
137738
Specdb::NmrOneD
137739
Specdb::NmrOneD
137740
Specdb::NmrOneD
137741
Specdb::NmrOneD
137742
Specdb::NmrOneD
137743
Specdb::NmrOneD
137744
Specdb::NmrOneD
137745
Specdb::NmrOneD
137746
Specdb::NmrOneD
137747
Specdb::NmrOneD
137748
Specdb::NmrOneD
137749
Specdb::MsMs
894553
Specdb::MsMs
894554
Specdb::MsMs
894555
Specdb::MsMs
937876
Specdb::MsMs
937877
Specdb::MsMs
937878
Specdb::MsMs
2271087
Specdb::MsMs
2271088
Specdb::MsMs
2271089
Specdb::MsMs
3067094
Specdb::MsMs
3067095
Specdb::MsMs
3067096
HMDB36951
#<Reference:0x0000555675b28bc8>