1.0 2010-04-08 22:13:50 UTC 2019-11-26 03:16:25 UTC FDB018632 Crocin 4 Isolated from saffron (Crocus sativus). Crocin 4 is found in saffron and herbs and spices. Crocin 4 Macrocin C27H36O9 504.5693 504.23593275 1-methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 1-methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 55750-86-2 COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11-,19-14-,20-15+ ATQIQIBBBWQWOT-QNFREAFUSA-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 Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hexoses Hydrocarbon derivatives Methyl esters Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Diterpenoid Enoate ester Fatty acid ester Fatty acyl Hexose monosaccharide Hydrocarbon derivative Methyl ester Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol logp 3.19 ALOGPS logs -4.36 ALOGPS solubility 2.21e-02 g/l ALOGPS melting_point Mp 230-236° logp 2.74 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1-methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate ChemAxon average_mass 504.5693 ChemAxon mono_mass 504.23593275 ChemAxon smiles COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C27H36O9 ChemAxon inchi InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11-,19-14-,20-15+ ChemAxon inchikey ATQIQIBBBWQWOT-QNFREAFUSA-N ChemAxon polar_surface_area 142.75 ChemAxon refractivity 141 ChemAxon polarizability 56.2 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26010 Specdb::CMs 46268 Specdb::MsMs 70305 Specdb::MsMs 70306 Specdb::MsMs 70307 Specdb::MsMs 128778 Specdb::MsMs 128779 Specdb::MsMs 128780 Specdb::MsMs 2356338 Specdb::MsMs 2356339 Specdb::MsMs 2356340 Specdb::MsMs 2609345 Specdb::MsMs 2609346 Specdb::MsMs 2609347 HMDB39122 17371 #<Reference:0x000055ce3052ea28> Herbs and Spices Unknown generic Saffron Type 1 specific Crocus sativus 82528