1.0 2010-04-08 22:13:30 UTC 2025-11-19 02:08:39 UTC FDB018086 Musabalbisiane C Constituent of Musa balbisiana. Musabalbisiane C is found in fruits. 3-(1,3-Dioxobutyl)oxazolidin-2-one 3-Acetoacetyl-1,3-oxazolidin-2-one Musabalbisiane C C28H40O12 568.61 568.251976744 2-[(1R,2R,2'R,4R,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-yl]acetic acid (1R,2R,2'R,4R,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}-hexahydrospiro[naphthalene-1,3'-oxolane]-5-ylacetic acid 143183-60-2 C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO)[C@@]3(C[C@H](O[C@H]3O)C3=COC=C3)[C@H](CO)C[C@@H](O)[C@]2(CO)[C@@]1(CO)CC(O)=O InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1 CPJNTZBFGMGXON-DFBMNNFESA-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 Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Furans Hemiacetals Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Primary alcohols Secondary alcohols Tetrahydrofurans Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Clerodane diterpenoid Cyclic alcohol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Furan Hemiacetal Heteroaromatic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Primary alcohol Secondary alcohol Tetrahydrofuran logp -0.53 ALOGPS logs -1.76 ALOGPS solubility 9.88e+00 g/l ALOGPS melting_point Mp 278-280° logp -1.1 ChemAxon pka_strongest_acidic 4.04 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac 2-[(1R,2R,2'R,4R,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-yl]acetic acid ChemAxon average_mass 568.61 ChemAxon mono_mass 568.251976744 ChemAxon smiles C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO)[C@@]3(C[C@H](O[C@H]3O)C3=COC=C3)[C@H](CO)C[C@@H](O)[C@]2(CO)[C@@]1(CO)CC(O)=O ChemAxon formula C28H40O12 ChemAxon inchi InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1 ChemAxon inchikey CPJNTZBFGMGXON-DFBMNNFESA-N ChemAxon polar_surface_area 207.35 ChemAxon refractivity 138.57 ChemAxon polarizability 58.13 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 102660 Specdb::MsMs 102661 Specdb::MsMs 102662 Specdb::MsMs 168525 Specdb::MsMs 168526 Specdb::MsMs 168527 Specdb::MsMs 2734235 Specdb::MsMs 2734236 Specdb::MsMs 2734237 Specdb::MsMs 2972163 Specdb::MsMs 2972164 Specdb::MsMs 2972165 Specdb::NmrOneD 28042 Specdb::NmrOneD 28043 Specdb::NmrOneD 28044 Specdb::NmrOneD 28045 Specdb::NmrOneD 28046 Specdb::NmrOneD 28047 Specdb::NmrOneD 28048 Specdb::NmrOneD 28049 Specdb::NmrOneD 28050 Specdb::NmrOneD 28051 Specdb::NmrOneD 28052 Specdb::NmrOneD 28053 Specdb::NmrOneD 28054 Specdb::NmrOneD 28055 Specdb::NmrOneD 28056 Specdb::NmrOneD 28057 Specdb::NmrOneD 28058 Specdb::NmrOneD 28059 Specdb::NmrOneD 28060 Specdb::NmrOneD 28061 Specdb::CMs 20074 Specdb::CMs 45974 Specdb::CMs 282193 Specdb::CMs 364970 Specdb::CMs 364971 Specdb::CMs 364972 Specdb::CMs 364973 Specdb::CMs 364974 Specdb::CMs 364975 Specdb::CMs 364976 Specdb::CMs 364977 Specdb::CMs 364978 Specdb::CMs 364979 Specdb::CMs 364980 Specdb::CMs 364981 Specdb::CMs 364982 Specdb::CMs 364983 Specdb::CMs 364984 Specdb::CMs 364985 Specdb::CMs 364986 Specdb::CMs 364987 Specdb::CMs 364988 Specdb::CMs 364989 Specdb::CMs 364990 Specdb::CMs 364991 HMDB38682 #<Reference:0x000055ce2ecd21c8> Fruits Unknown generic