(23R)-Acetoxytomatine
PubChem CID: 131751568
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| Compound Synonyms | 23R-Acetoxytomatine, (23R)-Acetoxytomatine, (23R)-23-Acetoxytomatidine |
|---|---|
| Topological Polar Surface Area | 364.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 76.0 |
| Description | Alkaloid from Lycopersicon esculentum (tomato). (23R)-Acetoxytomatine is found in garden tomato (variety). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | -1.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C52H85NO23 |
| Inchi Key | POWISKNFFRUCCW-UHFFFAOYSA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | (23R)-23-Acetoxytomatidine, 23R-Acetoxytomatine, Lycoperoside A, (23S)-23-Acetoxysoladulcidine, Lycoperoside B, (23S,25S)-23-Acetoxy-5alpha,22alphaN-Spirosolan-3beta-ol, Lycoperoside C, Lycoperoside a, 16-[(3,4-Dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-3'-yl acetic acid |
| Compound Name | (23R)-Acetoxytomatine |
| Kingdom | Organic compounds |
| Exact Mass | 1091.55 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1091.55 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1092.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59)28(58)19-67-46/h20-21,23-49,53-56,58-66H,6-19H2,1-5H3 |
| Smiles | CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal saponins |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all