2,2-bis(hydroxymethyl)propane-1,3-diol; (2E,7E)-5-[(2E,5E)-1,7-bis(oxidanidyl)-4-oxidanyl-1,7-bis(oxidanylidene)hepta-2,5-dien-4-yl]-4-[(E)-3-oxidanidyl-3-oxidanylidene-prop-1-enoxy]-4,6-bis[(E)-3-oxidanidyl-3-oxidanylidene-prop-1-enyl]-5-[(E)-4-oxidanidyl-1-oxidanyl-4-oxidanylidene-but-2-enyl]-6-oxidanyl-nona-2,7-dienedioate

Systemtic Name: 2,2-bis(hydroxymethyl)propane-1,3-diol; (2E,7E)-5-[(2E,5E)-1,7-bis(oxidanidyl)-4-oxidanyl-1,7-bis(oxidanylidene)hepta-2,5-dien-4-yl]-4-[(E)-3-oxidanidyl-3-oxidanylidene-prop-1-enoxy]-4,6-bis[(E)-3-oxidanidyl-3-oxidanylidene-prop-1-enyl]-5-[(E)-4-oxidanidyl-1-oxidanyl-4-oxidanylidene-but-2-enyl]-6-oxidanyl-nona-2,7-dienedioate Openeye Name: 2,2-bis(hydroxymethyl)propane-1,3-diol; (2E,7E)-4-hydroxy-5-[(E)-1-hydroxy-4-oxido-1-[(E)-3-oxido-3-oxo-prop-1-enyl]-4-oxo-but-2-enyl]-5-[(E)-1-hydroxy-4-oxido-4-oxo-but-2-enyl]-6-[(E)-3-oxido-3-oxo-prop-1-enoxy]-4,6-bis[(E)-3-oxido-3-oxo-prop-1-enyl]nona-2,7-dienedioate CAS Name: 2,2-bis(hydroxymethyl)propane-1,3-diol; (2E,7E)-5-[(2E,5E)-1,7-dioxido-4-[(E)-3-oxido-3-oxoprop-1-enoxy]-1,7-dioxohepta-2,5-dien-4-yl]-4,6-dihydroxy-5-[(E)-1-hydroxy-4-oxido-4-oxobut-2-enyl]-4,6-bis[(E)-3-oxido-3-oxoprop-1-enyl]nona-2,7-dienedioate IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol; (2E,7E)-5-[(2E,5E)-1,7-dioxido-4-[(E)-3-oxido-3-oxoprop-1-enoxy]-1,7-dioxohepta-2,5-dien-4-yl]-4,6-dihydroxy-5-[(E)-1-hydroxy-4-oxido-4-oxobut-2-enyl]-4,6-bis[(E)-3-oxido-3-oxoprop-1-enyl]nona-2,7-dienedioate Traditional Name: 2,2-dimethylolpropane-1,3-diol; (2E,7E)-4-hydroxy-5-[(E)-1-hydroxy-4-keto-1-[(E)-3-keto-3-oxido-prop-1-enyl]-4-oxido-but-2-enyl]-5-[(E)-1-hydroxy-4-keto-4-oxido-but-2-enyl]-6-[(E)-3-keto-3-oxido-prop-1-enoxy]-4,6-bis[(E)-3-keto-3-oxido-prop-1-enyl]nona-2,7-dienedioate Formula: C39H44O28-8 MolecularWeight: 960.74986

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C(C(CO)(CO)CO)O.C(C(CO)(CO)CO)O.C(=CC(=O)[O-])C(C(C(C=CC(=O)[O-])(C=CC(=O)[O-])O)(C(C=CC(=O)[O-])(C=CC(=O)[O-])O)C(C=CC(=O)[O-])(C=CC(=O)[O-])OC=CC(=O)[O-])O

Isomeric SMILES

C(O)C(CO)(CO)CO.C(O)C(CO)(CO)CO.C(=C/C(=O)[O-])\C(O)C(C(O/C=C/C(=O)[O-])(/C=C/C(=O)[O-])/C=C/C(=O)[O-])(C(O)(/C=C/C(=O)[O-])/C=C/C(=O)[O-])C(O)(/C=C/C(=O)[O-])/C=C/C(=O)[O-]

InChI

InChI=1S/C29H28O20.2C5H12O4/c30-17(1-2-18(31)32)29(26(47,10-3-19(33)34)11-4-20(35)36,27(48,12-5-21(37)38)13-6-22(39)40)28(14-7-23(41)42,15-8-24(43)44)49-16-9-25(45)46;2*6-1-5(2-7,3-8)4-9/h1-17,30,47-48H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46);2*6-9H,1-4H2/p-8/b2-1+,10-3+,11-4+,12-5+,13-6+,14-7+,15-8+,16-9+;;