1.0 2010-04-08 22:13:29 UTC 2025-11-19 02:08:38 UTC FDB018084 Musabalbisiane A Constituent of Musa balbisiana. Musabalbisiane A is found in fruits. C23H28O12 496.4612 496.15807636 (1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2-(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-carboxylic acid (1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2-(hydroxymethyl)-hexahydrospiro[naphthalene-1,3'-oxolane]-5-carboxylic acid 143183-61-3 OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@@](CC(O)=O)([C@H](O)CC[C@]2(C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1)C(O)=O InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1 OCCSGWHBAQZQOW-ZUKDTQBBSA-N belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Colensane and clerodane diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aromatic heteropolycyclic compounds Aldehydes Beta hydroxy acids and derivatives Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Furans Hemiacetals Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Alcohol Aldehyde Aromatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Clerodane diterpenoid Cyclic alcohol Dicarboxylic acid or derivatives Furan Hemiacetal Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Primary alcohol Secondary alcohol Tetrahydrofuran logp -0.95 ALOGPS logs -1.11 ALOGPS solubility 3.88e+01 g/l ALOGPS melting_point Mp 74-76° logp -2.3 ChemAxon pka_strongest_acidic 3.72 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac (1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2-(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-carboxylic acid ChemAxon average_mass 496.4612 ChemAxon mono_mass 496.15807636 ChemAxon smiles OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@@](CC(O)=O)([C@H](O)CC[C@]2(C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1)C(O)=O ChemAxon formula C23H28O12 ChemAxon inchi InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1 ChemAxon inchikey OCCSGWHBAQZQOW-ZUKDTQBBSA-N ChemAxon polar_surface_area 212.03 ChemAxon refractivity 112.72 ChemAxon polarizability 46.59 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 68220 Specdb::MsMs 68221 Specdb::MsMs 68222 Specdb::MsMs 126204 Specdb::MsMs 126205 Specdb::MsMs 126206 Specdb::MsMs 2786047 Specdb::MsMs 2786048 Specdb::MsMs 2786049 Specdb::MsMs 2922883 Specdb::MsMs 2922884 Specdb::MsMs 2922885 Specdb::CMs 10607 Specdb::CMs 45972 Specdb::CMs 168151 Specdb::NmrOneD 28002 Specdb::NmrOneD 28003 Specdb::NmrOneD 28004 Specdb::NmrOneD 28005 Specdb::NmrOneD 28006 Specdb::NmrOneD 28007 Specdb::NmrOneD 28008 Specdb::NmrOneD 28009 Specdb::NmrOneD 28010 Specdb::NmrOneD 28011 Specdb::NmrOneD 28012 Specdb::NmrOneD 28013 Specdb::NmrOneD 28014 Specdb::NmrOneD 28015 Specdb::NmrOneD 28016 Specdb::NmrOneD 28017 Specdb::NmrOneD 28018 Specdb::NmrOneD 28019 Specdb::NmrOneD 28020 Specdb::NmrOneD 28021 HMDB38680 #<Reference:0x000055ce318382e0> Fruits Unknown generic