(E)-2-Methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoic acid
PubChem CID: 14034471
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| Compound Synonyms | (E)-2-Methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoic acid, 3-Oxo-(24E)-9,19-Cyclolanost-24-en-26-oic acid |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Description | Isolated from Mangifera indica (mango). Mangiferonic acid is found in mango and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoic acid |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Cycloartanols and derivatives |
| Molecular Formula | C30H46O3 |
| Inchi Key | MZPNVEOVZSHYMZ-AWQFTUOYSA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | (24E)-3-Oxo-9,19-cyclolanost-24-en-26-oic acid, 3-oxo-(24e)-9,19-Cyclolanost-24-en-26-Oic acid, 9,19-Cyclolanost-24-en-26-oic acid, 3-oxo-, (24E)-, Mangiferonic acid, Mangiferonate, (24E)-3-oxo-9,19-Cyclolanost-24-en-26-Oic acid, 3-oxo-(24E)-9,19-Cyclolanost-24-en-26-Oic acid, (2E)-2-Methyl-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-2-enoate |
| Compound Name | (E)-2-Methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+ |
| Smiles | CC(CC/C=C(\C)/C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Cycloartanols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:fooddb_chem_all