Secondary metabolite: (24E)-3,4-secocucur-bita-4,24-diene-3,26-dioic acid Summary Molecular formula: C30H48O4
SMILES: OC(=O)CC[C@@H]1C(=C(C)C)CC[C@@H]2[C@@]1(C)CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CC/C=C(/C(=O)O)C)C)C InChI: InChI=1S/C30H48O4/c1-19(2)22-11-13-25-28(5,24(22)12-14-26(31)32)17-18-29(6)23(15-16-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,20,23-25H,8-9,11-18H2,1-7H3,(H,31,32)(H,33,34)/b21-10+/t20-,23-,24-,25-,28+,29-,30+/m1/s1 InChIKey: YBIIHHTTWQAQQS-ADEQFILDSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: (24e)-3,4-secocucur-bita-4,24-diene-3,26-dioic acid, (24e)-3,4-secocucurbita-4,24-diene-3,26-dioic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 472.71 Log P RDKit 7.88 Topological polar surface area (Å2 ) RDKit 74.6 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 34 Number of heteroatoms RDKit 4 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 6 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 8 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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