Secondary metabolite: Gibbosic acid O Summary Molecular formula: C30H40O6
SMILES: O=C(C[C@@H](C(=O)O)C)/C=C(/[C@H]1C[C@@H]([C@@]2([C@]1(C)C(=O)C=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C InChI: InChI=1S/C30H40O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(33)29(6)19-8-9-22-27(3,4)23(32)10-11-28(22,5)21(19)15-25(34)30(20,29)7/h8,12,15,17,20,22,24,33H,9-11,13-14H2,1-7H3,(H,35,36)/b16-12+/t17-,20+,22-,24-,28+,29+,30-/m0/s1 InChIKey: AWDXEDPZZFRKNY-VTOTWIFMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: gibbosic acid o
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 496.64 Log P RDKit 4.86 Topological polar surface area (Å2 ) RDKit 108.74 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 2 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 10 Number of sp3 hybridized carbon atoms RDKit 20 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.67 Shape complexity RDKit 0.67 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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