Compound: RUBRATOXIN B
SMILES: O=C1O[C@H]([C@@H](O)[C@@H]2CC=3C(=O)OC(C3[C@H](O)[C@@H](C4=C(C2)C(=O)OC4=O)[C@H](O)CCCCCC)=O)CC=C1
InChIKey: ZJTBTDVZNGBSNG-RETZLTROSA-N
Synonyms: RUBRATOXIN B, 21794-01-4, J38U4758MY, NSC-126729, DTXSID601019060, 1,5-Cyclononadiene-1,2,5,6-tetracarboxylic 1,2:5,6-dianhydride, 8-((3,6-dihydro-6-oxo-2H-pyran-2-yl)hydroxymethyl)-3-hydroxy-4-(1-hydroxyheptyl)-, 1H-Cyclonona(1,2-c:5,6-c')difuran-1,3,6,8(4H)-tetrone, 10-((3,6-dihydro-6-oxo-2H-pyran-2-yl)hydroxymethyl)-5,9,10,11-tetrahydro-4-hydroxy-5-(1-hydroxyheptyl)-, (4R*,5S*(R*),10S*(S*(S*)))-(+)-, 1H-Cyclonona(1,2-c:5,6-c')difuran-1,3,6,8(4H)-tetrone, 10-((3,6-dihydro-6-oxo-2H-pyran-2-yl)hydroxymethyl)-5,9,10,11-tetrahydro-4-hydroxy-5-(1-hydroxyheptyl)-, RefChem:180236, DTXCID701477057, 2-hydroxy-10-(hydroxy(6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl)-3-(1-hydroxyheptyl)-6,14-dioxatricyclo(10.3.0.04,8)pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone, 244-582-6, (2R,3S,10S)-2-hydroxy-3-[(1R)-1-hydroxyheptyl]-10-[(S)-hydroxy-[(2S)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone, (2S,3S)-2-Hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(S)-hydroxy-[(2S)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone, Rubratoxin, NSC126729, RUBRATOXIN B [HSDB], UNII-J38U4758MY, CCRIS 4939, orb1701605, SCHEMBL29447253, CHEBI:80714, HSDB 3533, ZJTBTDVZNGBSNG-RETZLTROSA-N, (4R*,5S*(R*),10S*(S*(S*)))-(+)-10-((3,6-Dihydro-6-oxo-2H-pyran-2-yl)hydroxymethyl)-5,9,10,11-tetrahydro-4-hydroxy-5-(1-hydroxyheptyl)-1H-cyclonona(1,2-c:5,6-c')difuran-1,3,6,8(4H)-tetrone, EINECS 244-582-6, AKOS040747460, NSC 126729, BRN 1633114, Q15426986, (4R,5S,10S)-4-Hydroxy-5-[(1R)-1-hydroxyheptyl]-10-{(S)-hydroxy[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}-5,9,10,11-tetrahydro-1H-cyclonona[1,2-c:5,6-c']difuran-1,3,6,8(4H)-tetrone, 1,2,5,6-tetracarboxylic 1,2:5,6-dianhydride, 8-[(3,6-dihydro-6-oxo-2H-pyran-2-yl)hydroxymethyl]-3-hydroxy-4-(1-hydroxyheptyl)-, 10-((3,6-DIHYDRO-6-OXO-2H- PYRAN-2-YL)HYDROXYMETHYL)-5,9,10,11-TETRAHYDRO-4-HYDROXY-5- (1-HYDROXYHEPTYL)-1H-CYCLONONA(1,2-C:5,6-C')DIFURAN- 1,3,6,8(4H)-TETRONE, (4R*,5S*(R*),10S*(S*(S*)))-(+)-, 1H-CYCLONONA(1,2-C:5,6-C')DIFURAN-1,3,6,8(4H)-TETRONE, 10- ((3,6-DIHYDRO-6-OXO-2H-PYRAN-2-YL)HYDROXYMETHYL)-5,9,10,11- TETRAHYDRO-4-HYDROXY-5-(1-HYDROXYHEPTYL)-, 1H-CYCLONONA(1,2-C:5,6-C')DIFURAN-1,3,6,8(4H)-TETRONE, 10-((R)-((2R)-3,6-DIHYDRO-6-OXO-2H-PYRAN-2-YL)HYDROXYMETHYL)-5,9,10,11-TETRAHYDRO-4-HYDROXY-5-((1S)-1-HYDROXYHEPTYL)-, (4S,5R,10R)-REL-(+)-, 1H-Cyclonona[1,6-c']difuran-1,3,6,8(4H)-tetrone, 10-[(3,6-dihydro-6-oxo-2H-pyran-2-yl)hydroxymethyl]-5,9,10,11-tetrahydro-4-hydroxy-5-(1-hydroxyheptyl)-, [4R*,5S*(R*),10S*[S*(S*)]]-(+)-
Theoretical properties:
molecular_formula: C26H30O11
molecular_weight: 518.5 g/mol
exact_mass: 518.17881177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 8
heavy_atom_count: 37
topological_polar_surface_area: 174 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: CRYSTALIZES FROM DIETHYL ETHER AS ROSETTES OF NEEDLES; FROM BENZENE & ETHYL ACETATE AS LONG LATHES; HEXAGONAL PLATES FROM AMYL ACETATE
color: CRYSTALIZES FROM DIETHYL ETHER AS ROSETTES OF NEEDLES; FROM BENZENE & ETHYL ACETATE AS LONG LATHES; HEXAGONAL PLATES FROM AMYL ACETATE
melting_point: 168-170 °C (dec.)
solubility: PARTIALLY SOL IN WATER, FAIRLY SOL IN ALC & ESTERS & VERY SOL IN ACETONE /RUBRATOXINS/
Descriptions:
pubchem: Rubratoxin B is a carbonyl compound.
wikipedia: Rubratoxin B is mycotoxin with anticancer activity made by Penicillium rubrum. It has been reported to elicit antioxidative and DNA repair responses in mouse brain.