1.0 2010-04-08 22:10:57 UTC 2019-11-26 03:09:10 UTC FDB013856 Cartormin Constituent of Carthamus tinctorius (safflower). Cartormin is found in fats and oils and herbs and spices. C27H29NO13 575.5181 575.163890019 2-(3,4-dihydroxyoxolan-2-yl)-4,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-1H-indol-6-one 2-(3,4-dihydroxyoxolan-2-yl)-4,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-one OCC1OC(C(O)C(O)C1O)C1(O)C2=C(C=C(N2)C2OCC(O)C2O)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O InChI=1S/C27H29NO13/c29-8-16-20(35)21(36)22(37)26(41-16)27(39)24-12(7-13(28-24)23-19(34)15(32)9-40-23)18(33)17(25(27)38)14(31)6-3-10-1-4-11(30)5-2-10/h1-7,15-16,19-23,26,28-30,32-37,39H,8-9H2/b6-3+ DDYOBOBXPBUGTA-ZZXKWVIFSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Enoate esters Fatty acid esters Gamma butyrolactones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Sesquiterpenoids Tetrahydrofurans Tricarboxylic acids and derivatives Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Fatty acid ester Fatty acyl Gamma butyrolactone Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Terpene lactone Tetrahydrofuran Tricarboxylic acid or derivatives logp -0.55 ALOGPS logs -2.35 ALOGPS solubility 2.58e+00 g/l ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 6.04 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-(3,4-dihydroxyoxolan-2-yl)-4,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-1H-indol-6-one ChemAxon average_mass 575.5181 ChemAxon mono_mass 575.163890019 ChemAxon smiles OCC1OC(C(O)C(O)C1O)C1(O)C2=C(C=C(N2)C2OCC(O)C2O)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O ChemAxon formula C27H29NO13 ChemAxon inchi InChI=1S/C27H29NO13/c29-8-16-20(35)21(36)22(37)26(41-16)27(39)24-12(7-13(28-24)23-19(34)15(32)9-40-23)18(33)17(25(27)38)14(31)6-3-10-1-4-11(30)5-2-10/h1-7,15-16,19-23,26,28-30,32-37,39H,8-9H2/b6-3+ ChemAxon inchikey DDYOBOBXPBUGTA-ZZXKWVIFSA-N ChemAxon polar_surface_area 250.46 ChemAxon refractivity 138.79 ChemAxon polarizability 56.74 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 103419 Specdb::MsMs 103420 Specdb::MsMs 103421 Specdb::MsMs 169455 Specdb::MsMs 169456 Specdb::MsMs 169457 Specdb::MsMs 2312726 Specdb::MsMs 2312727 Specdb::MsMs 2312728 Specdb::MsMs 2653304 Specdb::MsMs 2653305 Specdb::MsMs 2653306 Specdb::NmrOneD 130478 Specdb::NmrOneD 130479 Specdb::NmrOneD 130480 Specdb::NmrOneD 130481 Specdb::NmrOneD 130482 Specdb::NmrOneD 130483 Specdb::NmrOneD 130484 Specdb::NmrOneD 130485 Specdb::NmrOneD 130486 Specdb::NmrOneD 130487 Specdb::NmrOneD 130488 Specdb::NmrOneD 130489 Specdb::NmrOneD 130490 Specdb::NmrOneD 130491 Specdb::NmrOneD 130492 Specdb::NmrOneD 130493 Specdb::NmrOneD 130494 Specdb::NmrOneD 130495 Specdb::NmrOneD 130496 Specdb::NmrOneD 130497 Specdb::CMs 12201 Specdb::CMs 44251 Specdb::CMs 282425 Specdb::CMs 373363 Specdb::CMs 373364 Specdb::CMs 373365 Specdb::CMs 373366 Specdb::CMs 373367 Specdb::CMs 373368 Specdb::CMs 373369 Specdb::CMs 373370 Specdb::CMs 373371 Specdb::CMs 373372 Specdb::CMs 373373 Specdb::CMs 373374 Specdb::CMs 373375 Specdb::CMs 373376 Specdb::CMs 373377 Specdb::CMs 373378 Specdb::CMs 373379 Specdb::CMs 373380 Specdb::CMs 373381 Specdb::CMs 373382 Specdb::CMs 373383 Specdb::CMs 373384 HMDB35209 #<Reference:0x000055ce317a1d68> Fats and oils Unknown generic Herbs and Spices Unknown generic