1.0 2010-04-08 22:13:50 UTC 2019-11-26 03:16:25 UTC FDB018631 Crocin 3 Isolated from saffron. Crocin 3 is found in saffron and herbs and spices. Crocin 3 C32H44O14 652.6834 652.273106116 (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid 55750-85-1 C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10-,19-13-,20-14+ VULLCGFNYWDRHL-BCMXLCDNSA-N belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aliphatic heteromonocyclic compounds Acetals Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Disaccharides Enoate esters Fatty acid esters Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Methyl-branched fatty acids O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Saccharolipids Secondary alcohols Unsaturated fatty acids Acetal Alcohol Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Disaccharide Diterpenoid Enoate ester Fatty acid ester Fatty acyl Glycosyl compound Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Long-chain fatty acid Methyl-branched fatty acid O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Saccharolipid Secondary alcohol Unsaturated fatty acid logp 1.70 ALOGPS logs -3.53 ALOGPS solubility 1.91e-01 g/l ALOGPS melting_point Mp 204-208° logp 0.59 ChemAxon pka_strongest_acidic 4.95 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid ChemAxon average_mass 652.6834 ChemAxon mono_mass 652.273106116 ChemAxon smiles C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C32H44O14 ChemAxon inchi InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10-,19-13-,20-14+ ChemAxon inchikey VULLCGFNYWDRHL-BCMXLCDNSA-N ChemAxon polar_surface_area 232.9 ChemAxon refractivity 168.64 ChemAxon polarizability 69.77 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25934 Specdb::CMs 646269 Specdb::CMs 646270 Specdb::CMs 646271 Specdb::CMs 646272 Specdb::CMs 646273 Specdb::CMs 646274 Specdb::CMs 646275 Specdb::CMs 646276 Specdb::CMs 646277 Specdb::CMs 646278 Specdb::CMs 646279 Specdb::CMs 646280 Specdb::CMs 646281 Specdb::CMs 646282 Specdb::CMs 646283 Specdb::CMs 646284 Specdb::CMs 646285 Specdb::CMs 646286 Specdb::CMs 646287 Specdb::CMs 646288 Specdb::CMs 646289 Specdb::CMs 646290 Specdb::CMs 646291 Specdb::CMs 646292 Specdb::MsMs 72174 Specdb::MsMs 72175 Specdb::MsMs 72176 Specdb::MsMs 131007 Specdb::MsMs 131008 Specdb::MsMs 131009 Specdb::MsMs 2670004 Specdb::MsMs 2670005 Specdb::MsMs 2670006 Specdb::MsMs 3008074 Specdb::MsMs 3008075 Specdb::MsMs 3008076 HMDB39121 #<Reference:0x000055ce32430bd8> Herbs and Spices Unknown generic Saffron Type 1 specific Crocus sativus 82528