Secondary metabolite: (24E)-3,4-seco-cucurbita-4,24-diene-3,26,29-trioic acid Summary Molecular formula: C30H46O6
SMILES: OC(=O)CC[C@@H]1/C(=C(C(=O)O)/C)/CC[C@@H]2[C@@]1(C)CC[C@]1([C@@]2(C)CC[C@@H]1[C@H](CC/C=C(/C(=O)O)C)C)C InChI: InChI=1S/C30H46O6/c1-18(8-7-9-19(2)26(33)34)22-14-15-30(6)24-12-10-21(20(3)27(35)36)23(11-13-25(31)32)28(24,4)16-17-29(22,30)5/h9,18,22-24H,7-8,10-17H2,1-6H3,(H,31,32)(H,33,34)(H,35,36)/b19-9+,21-20-/t18-,22+,23+,24+,28-,29+,30-/m0/s1 InChIKey: MLKGNOBMWJPGDM-OYWJSAOISA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: (24e)-3,4-seco-cucurbita-4,24-diene-3,26,29-trioic acid, (24e)-3,4-secocucurbita-4,24-diene-3,26,29-trioic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 502.69 Log P RDKit 6.95 Topological polar surface area (Å2 ) RDKit 111.9 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 36 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.23 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.77 Shape complexity RDKit 0.77 Number of rotatable bonds SwissADME 9 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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