1.0 2010-04-08 22:04:42 UTC 2025-11-18 22:23:29 UTC FDB000788 Macrophorin D From Macrophoma fruit rot. Macrophorin D is found in pomes. Macrophorin D C28H40O8 504.6124 504.272318256 5-({6-[(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid 5-({6-[(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid 92279-92-0 CC(O)(CC(O)=O)CC(=O)OCC1=CC(=O)C2(CC3C(=C)CCC4C(C)(C)CCCC34C)OC2C1O InChI=1S/C28H40O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,23-24,33-34H,1,6-10,12-15H2,2-5H3,(H,30,31) QWFKAUWCRFDRMZ-UHFFFAOYSA-N belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain. Heterocyclic fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic heteropolycyclic compounds Carboxylic acid esters Carboxylic acids Cyclohexenones Dialkyl ethers Dicarboxylic acids and derivatives Epoxides Fatty acid esters Hydrocarbon derivatives Hydroxy fatty acids Methyl-branched fatty acids Organic oxides Oxacyclic compounds Secondary alcohols Short-chain hydroxy acids and derivatives Tertiary alcohols Alcohol Aliphatic heteropolycyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclohexenone Dialkyl ether Dicarboxylic acid or derivatives Ether Fatty acid ester Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Ketone Methyl-branched fatty acid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxirane Secondary alcohol Short-chain hydroxy acid Tertiary alcohol logp 3.01 ALOGPS logs -4.95 ALOGPS solubility 5.66e-03 g/l ALOGPS logp 3.04 ChemAxon pka_strongest_acidic 3.94 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5-({6-[(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid ChemAxon average_mass 504.6124 ChemAxon mono_mass 504.272318256 ChemAxon smiles CC(O)(CC(O)=O)CC(=O)OCC1=CC(=O)C2(CC3C(=C)CCC4C(C)(C)CCCC34C)OC2C1O ChemAxon formula C28H40O8 ChemAxon inchi InChI=1S/C28H40O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,23-24,33-34H,1,6-10,12-15H2,2-5H3,(H,30,31) ChemAxon inchikey QWFKAUWCRFDRMZ-UHFFFAOYSA-N ChemAxon polar_surface_area 133.66 ChemAxon refractivity 131.3 ChemAxon polarizability 54.15 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9551 Specdb::CMs 41476 Specdb::MsMs 55131 Specdb::MsMs 55132 Specdb::MsMs 55133 Specdb::MsMs 168828 Specdb::MsMs 168829 Specdb::MsMs 168830 Specdb::MsMs 2434645 Specdb::MsMs 2434646 Specdb::MsMs 2434647 Specdb::MsMs 2504393 Specdb::MsMs 2504394 Specdb::MsMs 2504395 HMDB29618 #<Reference:0x000055ce32b0f170> Pomes Unknown generic