Capsianoside III
PubChem CID: 131751201
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| Compound Synonyms | Capsianoside III, Capsianside III, (3S,6E,10E,14Z)-3,7,11,15-Tetramethyl-3-(2-O-b-D-glucopyranosyl-b-D-glucopyranosyloxy)-16-(2-O-b-D-glucopyranosyl-6-O-a-L-rhamnopyranosyl-b-D-glucopyranosyloxy)-1,6,10,14-hexadecatetraene, (3S,6E,10E,14Z)-3,7,11,15-Tetramethyl-3-(2-O-I2-D-glucopyranosyl-I2-D-glucopyranosyloxy)-16-(2-O-I2-D-glucopyranosyl-6-O-I+--L-rhamnopyranosyl-I2-D-glucopyranosyloxy)-1,6,10,14-hexadecatetraene |
|---|---|
| Topological Polar Surface Area | 416.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 76.0 |
| Description | Constituent of fruits of Capsicum annuum. Capsianoside III is found in many foods, some of which are herbs and spices, green bell pepper, orange bell pepper, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[2-[(2E,6Z,10E)-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | -2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Molecular Formula | C50H84O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKJRMUURRHAKDT-DRPMNEMASA-N |
| Fcsp3 | 0.84 |
| Rotatable Bond Count | 25.0 |
| Synonyms | Capsianoside III, Capsianside III |
| Compound Name | Capsianoside III |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1100.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1100.53 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1101.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -3.234515200000006 |
| Inchi | InChI=1S/C50H84O26/c1-7-50(6,76-49-44(39(63)33(57)28(19-53)72-49)75-46-41(65)36(60)31(55)26(17-51)70-46)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)20-67-48-43(38(62)32(56)27(18-52)71-48)74-47-42(66)37(61)34(58)29(73-47)21-68-45-40(64)35(59)30(54)25(5)69-45/h7,11,14-15,25-49,51-66H,1,8-10,12-13,16-21H2,2-6H3/b22-11-,23-15+,24-14+ |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC/C(=C/CC/C(=C\CC/C(=C/CCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)/C)/C)/C)CO)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 3.0 |
| Taxonomy Direct Parent | Diterpene glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all