1.0
2010-04-08 22:12:07 UTC
2018-05-29 01:23:18 UTC
FDB015911
(3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester
Constituent of Quillaja saponaria (soap-bark tree)
(3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester
C78H124O42
1733.794
1732.756718092
6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(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)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(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)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
325489-44-9
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChI=1S/C78H124O42/c1-26-40(86)56(114-66-51(97)46(92)43(89)33(21-79)109-66)60(117-65-50(96)42(88)32(84)25-105-65)69(106-26)119-62-59(116-67-52(98)47(93)44(90)34(22-80)110-67)55(108-28(3)82)27(2)107-70(62)120-72(103)78-18-17-73(4,5)19-30(78)29-11-12-37-75(8)15-14-39(74(6,7)36(75)13-16-76(37,9)77(29,10)20-38(78)85)112-71-61(118-68-53(99)48(94)45(91)35(23-81)111-68)57(54(100)58(115-71)63(101)102)113-64-49(95)41(87)31(83)24-104-64/h11,26-27,30-62,64-71,79-81,83-100H,12-25H2,1-10H3,(H,101,102)
VJZCSBCQSQEMOM-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
Beta hydroxy acids and derivatives
Carbonyl compounds
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
Tricarboxylic acids and derivatives
Triterpenoids
1-o-glucuronide
Acetal
Alcohol
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
Tricarboxylic acid or derivatives
Triterpene saponin
Triterpenoid
logp
0.19
logs
-2.22
solubility
1.03e+01 g/l
logp
-5.2
pka_strongest_acidic
3.36
pka_strongest_basic
-3.7
iupac
6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(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)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
average_mass
1733.794
mono_mass
1732.756718092
smiles
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O
formula
C78H124O42
inchi
InChI=1S/C78H124O42/c1-26-40(86)56(114-66-51(97)46(92)43(89)33(21-79)109-66)60(117-65-50(96)42(88)32(84)25-105-65)69(106-26)119-62-59(116-67-52(98)47(93)44(90)34(22-80)110-67)55(108-28(3)82)27(2)107-70(62)120-72(103)78-18-17-73(4,5)19-30(78)29-11-12-37-75(8)15-14-39(74(6,7)36(75)13-16-76(37,9)77(29,10)20-38(78)85)112-71-61(118-68-53(99)48(94)45(91)35(23-81)111-68)57(54(100)58(115-71)63(101)102)113-64-49(95)41(87)31(83)24-104-64/h11,26-27,30-62,64-71,79-81,83-100H,12-25H2,1-10H3,(H,101,102)
inchikey
VJZCSBCQSQEMOM-UHFFFAOYSA-N
polar_surface_area
653.18
refractivity
388.47
polarizability
174.09
rotatable_bond_count
23
acceptor_count
40
donor_count
22
physiological_charge
-1
formal_charge
0
Specdb::NmrOneD
137610
Specdb::NmrOneD
137611
Specdb::NmrOneD
137612
Specdb::NmrOneD
137613
Specdb::NmrOneD
137614
Specdb::NmrOneD
137615
Specdb::NmrOneD
137616
Specdb::NmrOneD
137617
Specdb::NmrOneD
137618
Specdb::NmrOneD
137619
Specdb::NmrOneD
137620
Specdb::NmrOneD
137621
Specdb::NmrOneD
137622
Specdb::NmrOneD
137623
Specdb::NmrOneD
137624
Specdb::NmrOneD
137625
Specdb::NmrOneD
137626
Specdb::NmrOneD
137627
Specdb::NmrOneD
137628
Specdb::NmrOneD
137629
Specdb::MsMs
297517
Specdb::MsMs
297518
Specdb::MsMs
297519
Specdb::MsMs
339076
Specdb::MsMs
339077
Specdb::MsMs
339078
Specdb::MsMs
2419068
Specdb::MsMs
2419069
Specdb::MsMs
2419070
Specdb::MsMs
2542862
Specdb::MsMs
2542863
Specdb::MsMs
2542864
HMDB36942
#<Reference:0x00005556762fa950>