1.0 2020-05-05 15:49:17 UTC 2020-05-06 23:01:50 UTC BMDB0109657 Hesperetin 7-neohesperidoside Hesperetin 7-O-neohesperidoside Neohesperidin C28H34O15 610.5606 610.189770418 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one 13241-33-3 COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 ARGKVCXINMKCAZ-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms. Organic compounds Lignans, neolignans and related compounds Cyclobutane lignans Cyclobutane lignans Alkyl aryl ethers Anisoles Dibenzylbutane lignans Hydrocarbon derivatives Methoxybenzenes Phenoxy compounds Stilbenes Alkyl aryl ether Anisole Aromatic homomonocyclic compound Benzenoid Cyclobutane lignan skeleton Dibenzylbutane lignan skeleton Ether Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenol ether Phenoxy compound Stilbene Aromatic homomonocyclic compounds logp -0.27 ALOGPS logs -2.26 ALOGPS logp -0.31 ChemAxon pka_strongest_acidic 8.61 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon average_mass 610.5606 ChemAxon mono_mass 610.189770418 ChemAxon smiles COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 ChemAxon formula C28H34O15 ChemAxon inchi InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 ChemAxon inchikey ARGKVCXINMKCAZ-UHFFFAOYSA-N ChemAxon polar_surface_area 234.29 ChemAxon refractivity 140.77 ChemAxon polarizability 60.79 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 162129 Specdb::NmrOneD 162130 Specdb::NmrOneD 162131 Specdb::NmrOneD 162132 Specdb::NmrOneD 162133 Specdb::NmrOneD 162134 Specdb::NmrOneD 162135 Specdb::NmrOneD 162136 Specdb::NmrOneD 162137 Specdb::NmrOneD 162138 Specdb::NmrOneD 162139 Specdb::NmrOneD 162140 Specdb::NmrOneD 162141 Specdb::NmrOneD 162142 Specdb::NmrOneD 162143 Specdb::NmrOneD 162144 Specdb::NmrOneD 162145 Specdb::NmrOneD 162146 Specdb::NmrOneD 162147 Specdb::NmrOneD 162148 Specdb::CMs 25076 Specdb::CMs 31945 Specdb::CMs 42131 Specdb::CMs 100562 Specdb::MsMs 7937 Specdb::MsMs 7938 Specdb::MsMs 7939 Specdb::MsMs 14609 Specdb::MsMs 14610 Specdb::MsMs 14611 Specdb::MsMs 440358 Specdb::MsMs 440359 Specdb::MsMs 440360 Specdb::MsMs 440361 Specdb::MsMs 2226879 Specdb::MsMs 2227810 Specdb::MsMs 2235896 Specdb::MsMs 2237503 Specdb::MsMs 2239978 Specdb::MsMs 2241753 Specdb::MsMs 2242063 Specdb::MsMs 2244166 Specdb::MsMs 2245937 Specdb::MsMs 2246253 Specdb::MsMs 2248022 Specdb::MsMs 2248376 Specdb::MsMs 2250014 Specdb::MsMs 2250408 Specdb::MsMs 2251963 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 FDB002679 203119 232990 59016 C00000987 C09806