1.0 2010-04-08 22:12:56 UTC 2019-11-26 03:14:24 UTC FDB017195 Delphinidin 3-rutinoside Tulipanin is an anthocyanin. It is the 3-rutinoside of delphinidin. It can be found in Alstroemeria subspecies, Berberis subspecies, Cissus sicyoides, Hymenocallis subspecies, Manihot utilissima, Meliosma tenuis, Musa acuminata, Ophiopogon japonicus, Petunia exserta, Petunia reitzii, blackcurrant (Ribes nigrum), Schismatoglottis concinna, Secale cereale, Slanum betacea, Thaumatococcus daniellii, Tulipa subspecies Delphinidin 3-O-rutinoside Delphinidin 3-rhamnosyl-glucoside Delphinidin 3-rutinoside Tulipanin C27H31O16 611.5254 611.161209944 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 15674-58-5 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1 PLKUTZNSKRWCCA-LTSKFBHWSA-O belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Anthocyanidin-3-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidins Benzene and substituted derivatives Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Polyols Pyrogallols and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Disaccharide Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyrogallol derivative Secondary alcohol Anthocyanidins Anthocyanidins and anthocyanins anthocyanidin glycoside logp 0.66 ALOGPS logs -2.74 ALOGPS solubility 1.16e+00 g/l ALOGPS logp -0.93 ChemAxon pka_strongest_acidic 6.37 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium ChemAxon average_mass 611.5254 ChemAxon mono_mass 611.161209944 ChemAxon smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ChemAxon formula C27H31O16 ChemAxon inchi InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1 ChemAxon inchikey PLKUTZNSKRWCCA-LTSKFBHWSA-O ChemAxon polar_surface_area 272.59 ChemAxon refractivity 149.11 ChemAxon polarizability 57.86 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 99852 Specdb::MsMs 99853 Specdb::MsMs 99854 Specdb::MsMs 165054 Specdb::MsMs 165055 Specdb::MsMs 165056 Specdb::MsMs 439276 Specdb::MsMs 439277 Specdb::MsMs 447490 Specdb::MsMs 447491 Specdb::MsMs 447492 Specdb::MsMs 447493 Specdb::MsMs 447494 Specdb::MsMs 447495 Specdb::MsMs 447496 Specdb::MsMs 447497 Specdb::MsMs 447498 Specdb::MsMs 447499 Specdb::MsMs 448213 Specdb::MsMs 3020001 Specdb::MsMs 3020002 Specdb::MsMs 3020003 Specdb::CMs 11392 Specdb::CMs 518910 Specdb::CMs 518911 Specdb::CMs 518912 Specdb::CMs 518913 Specdb::CMs 518914 Specdb::CMs 518915 Specdb::CMs 518916 Specdb::CMs 518917 Specdb::CMs 518918 Specdb::CMs 518919 Specdb::CMs 518920 Specdb::CMs 518921 Specdb::CMs 518922 Specdb::CMs 518923 Specdb::CMs 518924 Specdb::CMs 518925 Specdb::CMs 518926 Specdb::CMs 518927 Specdb::CMs 518928 Specdb::CMs 518929 Specdb::CMs 518930 Specdb::CMs 518931 Specdb::CMs 518932 Specdb::CMs 518933 Specdb::NmrOneD 24322 Specdb::NmrOneD 24323 Specdb::NmrOneD 24324 Specdb::NmrOneD 24325 Specdb::NmrOneD 24326 Specdb::NmrOneD 24327 Specdb::NmrOneD 24328 Specdb::NmrOneD 24329 Specdb::NmrOneD 24330 Specdb::NmrOneD 24331 Specdb::NmrOneD 24332 Specdb::NmrOneD 24333 Specdb::NmrOneD 24334 Specdb::NmrOneD 24335 Specdb::NmrOneD 24336 Specdb::NmrOneD 24337 Specdb::NmrOneD 24338 Specdb::NmrOneD 24339 Specdb::NmrOneD 24340 Specdb::NmrOneD 24341 HMDB38001 #<Reference:0x000055ce316b88c0> Banana Type 1 specific Musa acuminata 4641 Black chokeberry Type 1 specific Photinia melanocarpa 661339 0.0 0.0 0.0 mg/100 g Black elderberry Type 1 specific Sambucus nigra 4202 0.0 0.0 0.0 mg/100 g Blackcurrant Type 1 specific Ribes nigrum 78511 101.724568 304.91670445 0.0 mg/100 g Cassava Type 1 specific Manihot esculenta 3983 Eggplant Type 1 specific Solanum melongena 4111 Flaxseed Type 1 specific Linum usitatissimum 4006 Gooseberry Type 1 specific Ribes uva-crispa 135518 0.0 0.0 0.0 mg/100 g Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 0.0 0.0 0.0 mg/100 g Potato Type 1 specific Solanum tuberosum 4113 Red raspberry Type 1 specific Rubus idaeus 32247 0.0 0.0 0.0 mg/100 g Redcurrant Type 1 specific Ribes rubrum 175228 0.0 0.0 0.0 mg/100 g Rubus (Blackberry, Raspberry) Type 1 specific Rubus 23216 0.0 0.0 0.0 mg/100 g Rye Type 1 specific Secale cereale 4550 Strawberry Type 1 specific Fragaria X ananassa 3747 0.0 0.0 0.0 mg/100 g Sweet cherry Type 1 specific Prunus avium 42229 0.0 0.0 0.0 mg/100 g