1.0 2010-04-08 22:06:02 UTC 2025-11-18 22:54:31 UTC FDB003969 Nodakenetic Nodakenetic, also known as (-)-marmesin or marmesin, (R)-isomer, is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Nodakenetic is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nodakenetic can be found in wild celery, which makes nodakenetic a potential biomarker for the consumption of this food product. C14H14O4 246.262 246.089208931 (2R)-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one (-)-marmesin 495-32-9 [H][C@@]1(CC2=C(O1)C=C1OC(=O)C=CC1=C2)C(C)(C)O InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1 FWYSBEAFFPBAQU-GFCCVEGCSA-N belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Psoralens Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Benzenoids Coumarans Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives Tertiary alcohols 1-benzopyran Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumaran Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Psoralen Pyran Pyranone Tertiary alcohol Furanocoumarins marmesin logp 1.98 ALOGPS logs -2.82 ALOGPS solubility 3.74e-01 g/l ALOGPS logp 1.73 ChemAxon pka_strongest_acidic 14.3 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac (2R)-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one ChemAxon average_mass 246.262 ChemAxon mono_mass 246.089208931 ChemAxon smiles [H][C@@]1(CC2=C(O1)C=C1OC(=O)C=CC1=C2)C(C)(C)O ChemAxon formula C14H14O4 ChemAxon inchi InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1 ChemAxon inchikey FWYSBEAFFPBAQU-GFCCVEGCSA-N ChemAxon polar_surface_area 55.76 ChemAxon refractivity 66.34 ChemAxon polarizability 25.7 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 89655 Specdb::MsMs 89656 Specdb::MsMs 89657 Specdb::MsMs 152628 Specdb::MsMs 152629 Specdb::MsMs 152630 Specdb::MsMs 3599720 Specdb::MsMs 3599721 Specdb::MsMs 3599722 Specdb::MsMs 3599723 Specdb::MsMs 3599724 Specdb::MsMs 3599725 Wild celery Type 1 specific Apium graveolens 4045