Secondary metabolite: Poricoic acid CE Summary Molecular formula: C33H50O4
SMILES: CCOC(=O)CC[C@@]1(C)[C@@H](CC=C2C1=CC[C@]1([C@@]2(C)CC[C@@H]1[C@H](C(=O)O)CCC(=C)C(C)C)C)C(=C)C InChI: InChI=1S/C33H50O4/c1-10-37-29(34)17-18-31(7)25(22(4)5)13-14-28-27(31)16-20-32(8)26(15-19-33(28,32)9)24(30(35)36)12-11-23(6)21(2)3/h14,16,21,24-26H,4,6,10-13,15,17-20H2,1-3,5,7-9H3,(H,35,36)/t24-,25+,26-,31+,32-,33+/m1/s1 InChIKey: PMJATQUJKYISSR-DBJVCEQOSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: poricoic acid ce
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 510.76 Log P RDKit 8.3 Topological polar surface area (Å2 ) RDKit 63.6 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 33 Number of heavy atoms RDKit 37 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 0.18 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.7 Shape complexity RDKit 0.7 Number of rotatable bonds SwissADME 12 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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