Secondary metabolite: Elfvingic acid H Me ester Summary Molecular formula: C31H44O8
SMILES: COC(=O)CC[C@@]1(C)[C@@H](C[C@@H]2[C@]3(C1=CC(=O)[C@]1([C@@]3(C)[C@H](O)C[C@@H]1/C(=CC(CC(C(=O)O)C)O)/C)C)O2)C(=C)C InChI: InChI=1S/C31H44O8/c1-16(2)20-14-25-31(39-25)22(28(20,5)10-9-26(35)38-8)15-23(33)29(6)21(13-24(34)30(29,31)7)17(3)11-19(32)12-18(4)27(36)37/h11,15,18-21,24-25,32,34H,1,9-10,12-14H2,2-8H3,(H,36,37)/b17-11-/t18?,19?,20-,21+,24+,25+,28-,29-,30+,31-/m0/s1 InChIKey: NIGRBWYNYOEGOL-NOXGGFABSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: elfvingic acid h me ester
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 544.68 Log P RDKit 4 Topological polar surface area (Å2 ) RDKit 133.66 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 39 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.32 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.71 Shape complexity RDKit 0.71 Number of rotatable bonds SwissADME 10 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 1 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 1 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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