1.0 2010-04-08 22:13:29 UTC 2025-11-19 02:08:38 UTC FDB018085 Musabalbisiane B Constituent of Musa balbisiana. Musabalbisiane B is found in fruits. Musabalbisiane B C23H30O12 498.4771 498.173726424 (1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-5-formyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2,8a-bis(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-4a-carboxylic acid (1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-5-formyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2,8a-bis(hydroxymethyl)-hexahydrospiro[naphthalene-1,3'-oxolane]-4a-carboxylic acid 143199-58-0 OC[C@@H]1C[C@@H](O)[C@@]2(C(O)=O)[C@](CO)(CC[C@@H](O)[C@@]2(CC(O)=O)C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1 InChI=1S/C23H30O12/c24-8-13-5-16(28)23(18(31)32)20(10-25,7-17(29)30)15(27)1-3-21(23,11-26)22(13)6-14(35-19(22)33)12-2-4-34-9-12/h2,4,9-10,13-16,19,24,26-28,33H,1,3,5-8,11H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20+,21-,22-,23-/m0/s1 DGMXGJQMPUKDQN-VLGBJMDQSA-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 -1.13 ALOGPS logs -0.97 ALOGPS solubility 5.40e+01 g/l ALOGPS melting_point Mp 93-94° logp -2.6 ChemAxon pka_strongest_acidic 3.66 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac (1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-5-formyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2,8a-bis(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-4a-carboxylic acid ChemAxon average_mass 498.4771 ChemAxon mono_mass 498.173726424 ChemAxon smiles OC[C@@H]1C[C@@H](O)[C@@]2(C(O)=O)[C@](CO)(CC[C@@H](O)[C@@]2(CC(O)=O)C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1 ChemAxon formula C23H30O12 ChemAxon inchi InChI=1S/C23H30O12/c24-8-13-5-16(28)23(18(31)32)20(10-25,7-17(29)30)15(27)1-3-21(23,11-26)22(13)6-14(35-19(22)33)12-2-4-34-9-12/h2,4,9-10,13-16,19,24,26-28,33H,1,3,5-8,11H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20+,21-,22-,23-/m0/s1 ChemAxon inchikey DGMXGJQMPUKDQN-VLGBJMDQSA-N ChemAxon polar_surface_area 215.19 ChemAxon refractivity 113.7 ChemAxon polarizability 47.56 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 95628 Specdb::MsMs 95629 Specdb::MsMs 95630 Specdb::MsMs 159927 Specdb::MsMs 159928 Specdb::MsMs 159929 Specdb::MsMs 2292489 Specdb::MsMs 2292490 Specdb::MsMs 2292491 Specdb::MsMs 2646735 Specdb::MsMs 2646736 Specdb::MsMs 2646737 Specdb::NmrOneD 28022 Specdb::NmrOneD 28023 Specdb::NmrOneD 28024 Specdb::NmrOneD 28025 Specdb::NmrOneD 28026 Specdb::NmrOneD 28027 Specdb::NmrOneD 28028 Specdb::NmrOneD 28029 Specdb::NmrOneD 28030 Specdb::NmrOneD 28031 Specdb::NmrOneD 28032 Specdb::NmrOneD 28033 Specdb::NmrOneD 28034 Specdb::NmrOneD 28035 Specdb::NmrOneD 28036 Specdb::NmrOneD 28037 Specdb::NmrOneD 28038 Specdb::NmrOneD 28039 Specdb::NmrOneD 28040 Specdb::NmrOneD 28041 Specdb::CMs 15028 Specdb::CMs 45973 Specdb::CMs 130487 Specdb::CMs 138221 Specdb::CMs 167871 Specdb::CMs 167873 Specdb::CMs 167875 Specdb::CMs 167878 Specdb::CMs 280629 HMDB38681 #<Reference:0x000055ce31c49c08> Fruits Unknown generic