1.0
2010-04-08 22:09:39 UTC
2018-05-28 22:27:36 UTC
FDB011439
Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]
Constituent of Quillaja saponaria (soap-bark tree).
Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide]
Quillaic acid 3-O-[a-L-rhamnopyranosyl-(1->3)-[b-D-galactopyranosyl-(1->2)]-b-D-glucuronopyranoside]
Quillaic acid 3-O-[a-L-rhamnosyl-(1->3)-[b-D-galactosyl-(1->2)]-b-D-glucuronide]
C48H74O20
971.0892
970.477344808
6-[(8a-carboxy-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-carboxy-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
210426-59-8
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(O)=O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O
InChI=1S/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62)
QRMHDTDMGJTOJK-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 acids
Cyclic alcohols and derivatives
Dicarboxylic acids 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
Triterpenoids
1-o-glucuronide
Acetal
Alcohol
Aldehyde
Aliphatic heteropolycyclic compound
Beta-hydroxy acid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Cyclic alcohol
Dicarboxylic acid or derivatives
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
Triterpene saponin
Triterpenoid
logp
1.65
logs
-3.22
solubility
5.91e-01 g/l
logp
0.45
pka_strongest_acidic
3.3
pka_strongest_basic
-3.7
iupac
6-[(8a-carboxy-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
971.0892
mono_mass
970.477344808
smiles
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(O)=O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O
formula
C48H74O20
inchi
InChI=1S/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62)
inchikey
QRMHDTDMGJTOJK-UHFFFAOYSA-N
polar_surface_area
329.12
refractivity
231.5
polarizability
102.61
rotatable_bond_count
10
acceptor_count
20
donor_count
11
physiological_charge
-2
formal_charge
0
Specdb::MsMs
44868
Specdb::MsMs
44869
Specdb::MsMs
44870
Specdb::MsMs
121011
Specdb::MsMs
121012
Specdb::MsMs
121013
Specdb::MsMs
2453335
Specdb::MsMs
2453336
Specdb::MsMs
2453337
Specdb::MsMs
2482810
Specdb::MsMs
2482811
Specdb::MsMs
2482812
HMDB33405
#<Reference:0x0000555675f21478>