1.0
2010-04-08 22:12:08 UTC
2018-05-29 01:23:27 UTC
FDB015927
Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(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-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester
C79H124O42
1745.8047
1744.756718092
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-methyloxan-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-methyloxan-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
299184-63-7
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(C)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/C79H124O42/c1-26-40(86)45(91)50(96)66(106-26)115-58-54(100)60(64(102)103)117-72(62(58)119-69-53(99)48(94)44(90)35(23-81)112-69)113-39-15-16-75(8)36(76(39,9)25-82)14-17-77(10)37(75)13-12-31-32-20-74(6,7)18-19-79(32,38(85)21-78(31,77)11)73(104)121-71-63(61(57(29(4)109-71)110-30(5)83)118-67-51(97)46(92)41(87)27(2)107-67)120-70-55(101)59(116-68-52(98)47(93)43(89)34(22-80)111-68)56(28(3)108-70)114-65-49(95)42(88)33(84)24-105-65/h12,25-29,32-63,65-72,80-81,84-101H,13-24H2,1-11H3,(H,102,103)
FPKFGFGFNVQYEC-UHFFFAOYSA-N
logp
0.25
logs
-2.42
solubility
6.57e+00 g/l
logp
-4.7
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-methyloxan-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
1745.8047
mono_mass
1744.756718092
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(C)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
C79H124O42
inchi
InChI=1S/C79H124O42/c1-26-40(86)45(91)50(96)66(106-26)115-58-54(100)60(64(102)103)117-72(62(58)119-69-53(99)48(94)44(90)35(23-81)112-69)113-39-15-16-75(8)36(76(39,9)25-82)14-17-77(10)37(75)13-12-31-32-20-74(6,7)18-19-79(32,38(85)21-78(31,77)11)73(104)121-71-63(61(57(29(4)109-71)110-30(5)83)118-67-51(97)46(92)41(87)27(2)107-67)120-70-55(101)59(116-68-52(98)47(93)43(89)34(22-80)111-68)56(28(3)108-70)114-65-49(95)42(88)33(84)24-105-65/h12,25-29,32-63,65-72,80-81,84-101H,13-24H2,1-11H3,(H,102,103)
inchikey
FPKFGFGFNVQYEC-UHFFFAOYSA-N
polar_surface_area
650.02
refractivity
392.14
polarizability
175.49
rotatable_bond_count
23
acceptor_count
40
donor_count
21
physiological_charge
-1
formal_charge
0
Specdb::NmrOneD
137850
Specdb::NmrOneD
137851
Specdb::NmrOneD
137852
Specdb::NmrOneD
137853
Specdb::NmrOneD
137854
Specdb::NmrOneD
137855
Specdb::NmrOneD
137856
Specdb::NmrOneD
137857
Specdb::NmrOneD
137858
Specdb::NmrOneD
137859
Specdb::NmrOneD
137860
Specdb::NmrOneD
137861
Specdb::NmrOneD
137862
Specdb::NmrOneD
137863
Specdb::NmrOneD
137864
Specdb::NmrOneD
137865
Specdb::NmrOneD
137866
Specdb::NmrOneD
137867
Specdb::NmrOneD
137868
Specdb::NmrOneD
137869
Specdb::MsMs
315157
Specdb::MsMs
315158
Specdb::MsMs
315159
Specdb::MsMs
361060
Specdb::MsMs
361061
Specdb::MsMs
361062
Specdb::MsMs
2743498
Specdb::MsMs
2743499
Specdb::MsMs
2743500
Specdb::MsMs
2935982
Specdb::MsMs
2935983
Specdb::MsMs
2935984
HMDB36957
#<Reference:0x0000555675c58868>