1.0 2010-04-08 22:10:06 UTC 2019-11-26 03:06:32 UTC FDB012301 Mangicrocin Constituent of saffron. Mangicrocin is found in saffron and herbs and spices. C45H50O19 894.8671 894.294629418 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate 122575-51-3 C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=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/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+ AGKNAOPKRCPHOJ-DFVWWCASSA-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 Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals C-glycosyl compounds Carbonyl compounds Chromones Dialkyl ethers Dicarboxylic acids and derivatives Enoate esters Enol esters Fatty acid esters Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids Xanthones 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Dialkyl ether Dibenzopyran Dicarboxylic acid or derivatives Diterpenoid Enoate ester Enol ester Ether Fatty acid ester Fatty acyl Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid Xanthene Xanthone logp 3.60 ALOGPS logs -3.98 ALOGPS solubility 9.44e-02 g/l ALOGPS logp 2.2 ChemAxon pka_strongest_acidic 7.02 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate ChemAxon average_mass 894.8671 ChemAxon mono_mass 894.294629418 ChemAxon smiles C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=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 C45H50O19 ChemAxon inchi InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+ ChemAxon inchikey AGKNAOPKRCPHOJ-DFVWWCASSA-N ChemAxon polar_surface_area 319.89 ChemAxon refractivity 231.21 ChemAxon polarizability 93.48 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 79122 Specdb::MsMs 79123 Specdb::MsMs 79124 Specdb::MsMs 139644 Specdb::MsMs 139645 Specdb::MsMs 139646 Specdb::MsMs 3035120 Specdb::MsMs 3035121 Specdb::MsMs 3035122 Specdb::MsMs 3104756 Specdb::MsMs 3104757 Specdb::MsMs 3104758 HMDB34055 #<Reference:0x000055ce31d081f8> Herbs and Spices Unknown generic Saffron Type 1 specific Crocus sativus 82528