2.0 2012-08-09 09:25:04 -0600 2015-06-03 17:21:36 -0600 ECMDB21477 M2MDB001872 13-[O(2')-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy]docoscanoate O(6'')-acetate 13-[O(2')-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]docoscanoate O(6'')-acetate is a glycolipid. 13-[O(2')-b-D-Glucopyranosyl-b-D-glucopyranosyloxy]docoscanoaate O(6'')-acetate 13-[O(2')-b-D-Glucopyranosyl-b-D-glucopyranosyloxy]docoscanoaic acid O(6'')-acetic acid 13-[O(2')-b-D-Glucopyranosyl-b-D-glucopyranosyloxy]docoscanoate O(6'')-acetate 13-[O(2')-b-D-Glucopyranosyl-b-D-glucopyranosyloxy]docoscanoic acid O(6'')-acetic acid 13-[O(2')-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy]docoscanoaate O(6'')-acetate 13-[O(2')-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy]docoscanoaic acid O(6'')-acetate 13-[O(2')-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy]docoscanoaic acid O(6'')-acetic acid 13-[O(2')-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy]docoscanoic acid O(6'')-acetic acid 13-[O(2')-β-D-Glucopyranosyl-β-D-glucopyranosyloxy]docoscanoaate O(6'')-acetate 13-[O(2')-β-D-Glucopyranosyl-β-D-glucopyranosyloxy]docoscanoaic acid O(6'')-acetic acid 13-[O(2')-β-D-Glucopyranosyl-β-D-glucopyranosyloxy]docoscanoate O(6'')-acetate 13-[O(2')-β-D-Glucopyranosyl-β-D-glucopyranosyloxy]docoscanoic acid O(6'')-acetic acid C36H65O14 721.8929 721.437431788 13-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosanoate 13-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosanoate [H]C(CCCCCCCCC)(CCCCCCCCCCCC([O-])=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C36H66O14/c1-3-4-5-6-10-13-16-19-25(20-17-14-11-8-7-9-12-15-18-21-28(39)40)47-36-34(32(44)29(41)26(22-37)48-36)50-35-33(45)31(43)30(42)27(49-35)23-46-24(2)38/h25-27,29-37,41-45H,3-23H2,1-2H3,(H,39,40)/p-1/t25?,26-,27-,29-,30-,31+,32+,33-,34-,35+,36-/m1/s1 DYDPBEMJTPLKEJ-BNKHDULBSA-M Membrane logp 3.81 ALOGPS logs -4.09 ALOGPS solubility 6.04e-02 g/l ALOGPS logp 4.44 ChemAxon pka_strongest_acidic 4.95 ChemAxon pka_strongest_basic -3 ChemAxon iupac 13-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosanoate ChemAxon average_mass 721.8929 ChemAxon mono_mass 721.437431788 ChemAxon smiles [H]C(CCCCCCCCC)(CCCCCCCCCCCC([O-])=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C36H65O14 ChemAxon inchi InChI=1S/C36H66O14/c1-3-4-5-6-10-13-16-19-25(20-17-14-11-8-7-9-12-15-18-21-28(39)40)47-36-34(32(44)29(41)26(22-37)48-36)50-35-33(45)31(43)30(42)27(49-35)23-46-24(2)38/h25-27,29-37,41-45H,3-23H2,1-2H3,(H,39,40)/p-1/t25?,26-,27-,29-,30-,31+,32+,33-,34-,35+,36-/m1/s1 ChemAxon inchikey DYDPBEMJTPLKEJ-BNKHDULBSA-M ChemAxon polar_surface_area 224.73 ChemAxon refractivity 191.17 ChemAxon polarizability 81.4 ChemAxon rotatable_bond_count 28 ChemAxon acceptor_count 13 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::NmrOneD 345608 Specdb::NmrOneD 345609 Specdb::NmrOneD 345610 Specdb::NmrOneD 345611 Specdb::NmrOneD 345612 Specdb::NmrOneD 345613 Specdb::NmrOneD 345614 Specdb::NmrOneD 345615 Specdb::NmrOneD 345616 Specdb::NmrOneD 345617 Specdb::NmrOneD 345618 Specdb::NmrOneD 345619 Specdb::NmrOneD 345620 Specdb::NmrOneD 345621 Specdb::NmrOneD 345622 Specdb::NmrOneD 345623 Specdb::NmrOneD 345624 Specdb::NmrOneD 345625 Specdb::NmrOneD 345626 Specdb::NmrOneD 345627 Specdb::MsMs 28928 Specdb::MsMs 28929 Specdb::MsMs 28930 Specdb::MsMs 35486 Specdb::MsMs 35487 Specdb::MsMs 35488 van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. 17765195