Secondary metabolite: 3β-P-hydroxybenzoyldehydrotumulosic acid Summary Molecular formula: C38H52O6
SMILES: Oc1ccc(cc1)C(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1C2=CC[C@]2([C@@]1(C)C[C@H]([C@@H]2C(C(=O)O)CCC(=C)C(C)C)O)C)C InChI: InChI=1S/C38H52O6/c1-22(2)23(3)9-14-26(33(41)42)32-29(40)21-38(8)28-15-16-30-35(4,5)31(44-34(43)24-10-12-25(39)13-11-24)18-19-36(30,6)27(28)17-20-37(32,38)7/h10-13,15,17,22,26,29-32,39-40H,3,9,14,16,18-21H2,1-2,4-8H3,(H,41,42)/t26?,29-,30+,31+,32+,36-,37-,38+/m1/s1 InChIKey: BMRXKURCHPMXTP-JCOGVSKUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 3β-p-hydroxybenzoyldehydrotumulosic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 604.83 Log P RDKit 8.11 Topological polar surface area (Å2 ) RDKit 104.06 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 38 Number of heavy atoms RDKit 44 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.21 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 14 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.63 Shape complexity RDKit 0.63 Number of rotatable bonds SwissADME 9 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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