Secondary metabolite: Piptolinic acid B Summary Molecular formula: C31H48O4
SMILES: OC(=O)CC[C@@]1(C)[C@@H](CCC2=C1CC[C@]1([C@@]2(C)CCC1[C@H](C(=O)O)CCC(=C)C(C)C)C)C(=C)C InChI: InChI=1S/C31H48O4/c1-19(2)21(5)9-10-22(28(34)35)24-13-17-31(8)26-12-11-23(20(3)4)29(6,16-15-27(32)33)25(26)14-18-30(24,31)7/h19,22-24H,3,5,9-18H2,1-2,4,6-8H3,(H,32,33)(H,34,35)/t22-,23+,24?,29+,30-,31+/m1/s1 InChIKey: LLMXBZDIOIJCEF-GOCHJLPOSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: piptolinic acid b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 484.72 Log P RDKit 8.05 Topological polar surface area (Å2 ) RDKit 74.6 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 35 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.19 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.74 Shape complexity RDKit 0.74 Number of rotatable bonds SwissADME 10 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 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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