1.0 2010-04-08 22:13:03 UTC 2019-11-26 03:14:44 UTC FDB017371 Calamin Constituent of calamondin seeds (Citrus reticulata). Calamin is found in citrus. Onguent de calamine C27H36O10 520.5687 520.230847372 methyl (3S)-3-[(1R,2S,3R,6R,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate methyl (3S)-3-[(1R,2S,3R,6R,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate 74751-40-9 COC(=O)C[C@H](O)[C@]1(C)C2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@@H](O)C(=O)C1C(C)(C)O)C1=COC=C1 InChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14?,15-,18?,19-,20-,21+,24-,25-,26-,27+/m0/s1 DQSNUOLMAKKASD-KUNOYEQWSA-N belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Steroid lactones Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aromatic heteropolycyclic compounds 1,4-dioxepanes 11-beta-hydroxysteroids 17-hydroxysteroids Beta hydroxy acids and derivatives Cyclic alcohols and derivatives Cyclic ketones Delta valerolactones Dialkyl ethers Dicarboxylic acids and derivatives Epoxides Fatty acid esters Furans Heteroaromatic compounds Hydrocarbon derivatives Methyl esters Naphthalenes Naphthopyrans Organic oxides Oxacyclic compounds Oxanes Oxosteroids Pyrans Secondary alcohols Tertiary alcohols 1,4-dioxepane 11-beta-hydroxysteroid 11-hydroxysteroid 12-oxosteroid 15-hydroxysteroid 17-hydroxysteroid 2-oxosteroid Alcohol Aromatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclic ketone Delta valerolactone Delta_valerolactone Dialkyl ether Dicarboxylic acid or derivatives Dioxepane Ether Fatty acid ester Fatty acyl Furan Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxysteroid Ketone Lactone Methyl ester Naphthalene Naphthopyran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxirane Oxosteroid Pyran Secondary alcohol Steroid lactone Tertiary alcohol logp 1.74 ALOGPS logs -3.43 ALOGPS solubility 1.94e-01 g/l ALOGPS melting_point Mp 162-165° logp 1.16 ChemAxon pka_strongest_acidic 12.81 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac methyl (3S)-3-[(1R,2S,3R,6R,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoate ChemAxon average_mass 520.5687 ChemAxon mono_mass 520.230847372 ChemAxon smiles COC(=O)C[C@H](O)[C@]1(C)C2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@@H](O)C(=O)C1C(C)(C)O)C1=COC=C1 ChemAxon formula C27H36O10 ChemAxon inchi InChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14?,15-,18?,19-,20-,21+,24-,25-,26-,27+/m0/s1 ChemAxon inchikey DQSNUOLMAKKASD-KUNOYEQWSA-N ChemAxon polar_surface_area 156.03 ChemAxon refractivity 125.95 ChemAxon polarizability 52.9 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15473 Specdb::CMs 45698 Specdb::CMs 178468 Specdb::CMs 280901 Specdb::MsMs 57096 Specdb::MsMs 57097 Specdb::MsMs 57098 Specdb::MsMs 112674 Specdb::MsMs 112675 Specdb::MsMs 112676 Specdb::MsMs 2357415 Specdb::MsMs 2357416 Specdb::MsMs 2357417 Specdb::MsMs 2608947 Specdb::MsMs 2608948 Specdb::MsMs 2608949 HMDB38143 #<Reference:0x000055ce328eb650> Citrus Unknown generic Mandarin orange (Clementine, Tangerine) Type 1 specific Citrus reticulata 85571