Soyosaponin Ac
PubChem CID: 137796351
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| Compound Synonyms | Soyosaponin Ac, 133882-74-3, 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-[[9-[3,5-dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid, Soyasaponin A-c, IFA88274, DA-67703, D84989 |
|---|---|
| Topological Polar Surface Area | 478.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | ZWQKNJJAVDRYFR-UHFFFAOYSA-N |
| Rotatable Bond Count | 22.0 |
| Synonyms | 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,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)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate |
| Heavy Atom Count | 99.0 |
| Compound Name | Soyosaponin Ac |
| Kingdom | Organic compounds |
| Description | Soyasaponin a-c is a member of the class of compounds known as triterpene saponins. Triterpene saponins 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. Soyasaponin a-c is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Soyasaponin a-c can be found in soy bean, which makes soyasaponin a-c a potential biomarker for the consumption of this food product. |
| Exact Mass | 1420.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1420.65 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2940.0 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1421.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-[[9-[3,5-dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 35.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Fatty Acyls |
| Inchi | InChI=1S/C67H104O32/c1-26-39(75)41(77)45(81)58(88-26)97-50-42(78)40(76)34(22-68)92-59(50)98-51-44(80)43(79)49(56(84)85)96-60(51)94-38-16-17-64(9)36(65(38,10)25-69)15-18-67(12)37(64)14-13-31-32-21-62(6,7)54(83)55(63(32,8)19-20-66(31,67)11)99-57-46(82)47(33(74)23-87-57)95-61-53(91-30(5)73)52(90-29(4)72)48(89-28(3)71)35(93-61)24-86-27(2)70/h13,26,32-55,57-61,68-69,74-83H,14-25H2,1-12H3,(H,84,85) |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8OC9C(C(C(CO9)O)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
| Xlogp | -0.2 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Fatty acyl glycosides |
| Taxonomy Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
| Molecular Formula | C67H104O32 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all