1.0 2010-04-08 22:09:19 UTC 2019-11-26 03:04:09 UTC FDB010816 Citronellyl beta-sophoroside Constituent of flowers of damask rose (Rosa damascena variety bulgaria). Citronellyl beta-sophoroside is found in herbs and spices and green vegetables. Citronellyl b-sophoroside C22H40O11 480.5464 480.257062122 2-({2-[(3,7-dimethyloct-6-en-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 2-({2-[(3,7-dimethyloct-6-en-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 209681-41-4 CC(CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)CCC=C(C)C InChI=1S/C22H40O11/c1-11(2)5-4-6-12(3)7-8-30-22-20(18(28)16(26)14(10-24)32-22)33-21-19(29)17(27)15(25)13(9-23)31-21/h5,12-29H,4,6-10H2,1-3H3 UPVBTYUCCOHEPJ-UHFFFAOYSA-N belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Terpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteromonocyclic compounds Acetals Alkyl glycosides Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monocyclic monoterpenoids O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Monocyclic monoterpenoid Monoterpenoid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Terpene glycoside logp -0.43 ALOGPS logs -1.87 ALOGPS solubility 6.53e+00 g/l ALOGPS logp -0.79 ChemAxon pka_strongest_acidic 12.09 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-({2-[(3,7-dimethyloct-6-en-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 480.5464 ChemAxon mono_mass 480.257062122 ChemAxon smiles CC(CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)CCC=C(C)C ChemAxon formula C22H40O11 ChemAxon inchi InChI=1S/C22H40O11/c1-11(2)5-4-6-12(3)7-8-30-22-20(18(28)16(26)14(10-24)32-22)33-21-19(29)17(27)15(25)13(9-23)31-21/h5,12-29H,4,6-10H2,1-3H3 ChemAxon inchikey UPVBTYUCCOHEPJ-UHFFFAOYSA-N ChemAxon polar_surface_area 178.53 ChemAxon refractivity 115.31 ChemAxon polarizability 50.91 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10060 Specdb::CMs 42985 Specdb::CMs 165149 Specdb::MsMs 76128 Specdb::MsMs 76129 Specdb::MsMs 76130 Specdb::MsMs 135891 Specdb::MsMs 135892 Specdb::MsMs 135893 Specdb::MsMs 2427484 Specdb::MsMs 2427485 Specdb::MsMs 2427486 Specdb::MsMs 2510833 Specdb::MsMs 2510834 Specdb::MsMs 2510835 Specdb::NmrOneD 115558 Specdb::NmrOneD 115559 Specdb::NmrOneD 115560 Specdb::NmrOneD 115561 Specdb::NmrOneD 115562 Specdb::NmrOneD 115563 Specdb::NmrOneD 115564 Specdb::NmrOneD 115565 Specdb::NmrOneD 115566 Specdb::NmrOneD 115567 Specdb::NmrOneD 115568 Specdb::NmrOneD 115569 Specdb::NmrOneD 115570 Specdb::NmrOneD 115571 Specdb::NmrOneD 115572 Specdb::NmrOneD 115573 Specdb::NmrOneD 115574 Specdb::NmrOneD 115575 Specdb::NmrOneD 115576 Specdb::NmrOneD 115577 HMDB32839 #<Reference:0x000055ce3200e000> Green vegetables Unknown generic Herbs and Spices Unknown generic