10-[4-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 131752990
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| Topological Polar Surface Area | 334.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 74.0 |
| Description | Constituent of Helianthus annuum (sunflower). Helianthoside A is found in sunflower and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 1.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene glycosides |
| Molecular Formula | C53H86O21 |
| Inchi Key | URWTWFXFHITMQC-UHFFFAOYSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | Helianthoside A, 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate |
| Substituent Name | Triterpene saponin, Polycyclic triterpenoid, Triterpenoid, Oleanane triterpenoid, Oligosaccharide, Fatty acyl glycoside, O-glycosyl compound, Glycosyl compound, Beta-hydroxy acid, Fatty acyl, Oxane, Hydroxy acid, Saccharide, Cyclic alcohol, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Compound Name | 10-[4-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 1058.57 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1058.57 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1059.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)73-41-23(2)70-45(39(63)36(41)60)74-42-34(58)27(21-68-43-37(61)33(57)26(54)20-67-43)71-46(40(42)64)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66) |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)O)O)C)C)C)COC9C(C(C(CO9)O)O)O)O)C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpene saponins |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all