Secondary metabolite: Trametenolic acid B Summary Molecular formula: C30H48O3
SMILES: CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(=O)O)C InChI: InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1 InChIKey: NBSBUIQBEPROBM-GIICLEHTSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: (+)-trametenolic acid b, 3b-hydroxy-5 a -lanosta-8,24-dien-21-oic acid, 3β-hydroxy-5α-lanosta-8,24-diene-21-oic acid, trametenolic acid b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 456.71 Log P RDKit 7.54 Topological polar surface area (Å2 ) RDKit 57.53 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 3 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 5 Number of sp3 hybridized carbon atoms RDKit 25 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.83 Shape complexity RDKit 0.83 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 4 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 4
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