Secondary metabolite: Resinacein L Summary Molecular formula: C30H40O8
SMILES: O=C(CC(C(=O)O)C)/C=C(/[C@H]1CC(=O)[C@@]2([C@]1(C)[C@H](O)C(=O)C1=C2C(=O)CC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI: InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h10,15,17,19-20,25,33,36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10+/t15?,17-,19?,20+,25-,28+,29+,30+/m1/s1 InChIKey: LNMGLKYHDAZCDA-KYNGRMOBSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: resinacein l
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 528.64 Log P RDKit 3.23 Topological polar surface area (Å2 ) RDKit 146.04 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 38 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.7 Shape complexity RDKit 0.7 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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