Identification Common Name Saponin S13 Class Small Molecule Description Saponin S13 is a constituent of Quillaja saponaria (soap-bark tree). Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source 6-[(8a-{[(3-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate HMDB
Chemical Formula C75 H116 O34 Average Molecular Mass 1561.703 g/mol Monoisotopic Mass 1560.735 g/mol CAS Registry Number 325966-86-7 IUPAC Name 6-[(8a-{[(3-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid Traditional Name 6-[(8a-{[(3-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid SMILES CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(COC(C)=O)C5CCC4(C)C2(C)CC3)C(=O)OC)C(OC2OC(C)C(O)C(OC(=O)C(C)CC)C2OC(C)=O)C1OC1OC(CO)C(O)C(O)C1O InChI Identifier InChI=1S/C75H116O34/c1-15-31(3)61(91)103-53-34(6)98-67(59(57(53)107-64-52(88)48(84)46(82)40(29-77)101-64)108-66-58(99-36(8)79)54(44(80)33(5)97-66)104-62(92)32(4)16-2)109-69(94)75-25-23-70(9,68(93)95-14)27-38(75)37-17-18-42-71(10)21-20-43(72(11,30-96-35(7)78)41(71)19-22-74(42,13)73(37,12)24-26-75)102-65-56(50(86)49(85)55(105-65)60(89)90)106-63-51(87)47(83)45(81)39(28-76)100-63/h17,31-34,38-59,63-67,76-77,80-88H,15-16,18-30H2,1-14H3,(H,89,90) InChI Key CRFMJTZRXVWVJF-UHFFFAOYSA-N Chemical Taxonomy Description 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. Kingdom Organic compounds Super Class Lipids and lipid-like molecules Class Prenol lipids Sub Class Terpene glycosides Direct Parent Triterpene saponins Alternative Parents Substituents Triterpene saponin
Triterpenoid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Pyran
Oxane
Fatty acyl
Hydroxy acid
Methyl ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organooxygen compound
Carbonyl group
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound Molecular Framework Aliphatic heteropolycyclic compounds External Descriptors Not Available 
