1.0 2010-04-08 22:05:06 UTC 2025-11-18 22:32:54 UTC FDB001778 7-Acetylintermedine 7-acetylintermedine belongs to alkaloids and derivatives class of compounds. Those are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic propertiesand is also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. 7-acetylintermedine is soluble (in water) and a very weakly acidic compound (based on its pKa). 7-acetylintermedine can be found in borage, which makes 7-acetylintermedine a potential biomarker for the consumption of this food product. Acetylintermedine Intermedine 1-acetate O-Acetylintermedine C17H27NO6 341.3994 341.183837601 [(1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate [(7R,7aR)-7-(acetyloxy)-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate 74243-01-9 CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12 InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 RKDOFSJTBIDAHX-CYHLAULCSA-N belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Alkaloids and derivatives Organic compounds Alkaloids and derivatives Aliphatic heteropolycyclic compounds 1,2-diols Amino acids and derivatives Azacyclic compounds Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives N-alkylpyrrolidines Organic oxides Organopnictogen compounds Pyrrolines Pyrrolizines Secondary alcohols Tertiary alcohols Trialkylamines 1,2-diol Alcohol Aliphatic heteropolycyclic compound Alkaloid or derivatives Amine Amino acid or derivatives Azacycle Beta-hydroxy acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxy acid N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrolidine Pyrroline Pyrrolizine Secondary alcohol Tertiary alcohol Tertiary aliphatic amine Tertiary amine Pyrrolizidine alkaloids pyrrolizines logp 1.03 ALOGPS logs -1.41 ALOGPS solubility 1.32e+01 g/l ALOGPS logp 0.15 ChemAxon pka_strongest_acidic 11.34 ChemAxon pka_strongest_basic 7.22 ChemAxon iupac [(1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate ChemAxon average_mass 341.3994 ChemAxon mono_mass 341.183837601 ChemAxon smiles CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12 ChemAxon formula C17H27NO6 ChemAxon inchi InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 ChemAxon inchikey RKDOFSJTBIDAHX-CYHLAULCSA-N ChemAxon polar_surface_area 96.3 ChemAxon refractivity 87.09 ChemAxon polarizability 35.36 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97737 Specdb::MsMs 97738 Specdb::MsMs 97739 Specdb::MsMs 162507 Specdb::MsMs 162508 Specdb::MsMs 162509 Specdb::MsMs 3598435 Specdb::MsMs 3598436 Specdb::MsMs 3598437 Specdb::MsMs 3598438 Specdb::MsMs 3598439 Specdb::MsMs 3598440 Borage Type 1 specific Borago officinalis 13363 Mutagenic 1125