ISDA: 3UGH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PRD_900088

IUPAC Name: beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside

Formal Charge: ?

Type: saccharide

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CC[C@@H](OC2CC[C@@H](COC3CCCO3)O2)OC1

InChI: InChI=1S/C14H24O5/c1-2-8-16-13(4-1)19-14-7-6-11(18-14)10-17-12-5-3-9-15-12/h11-14H,1-10H2/t11-,12-,13+,14-/m0/s1

InChI Key: OOLYMNTURXUPFA-FQUUOJAGSA-N

Physiochemical Descriptor:

Formula: C18 H32 O16

Molecular weight: 504.437

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 11

Rotatable Bonds: 20

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside
OpenEye OEToolkits	1.7.2	(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-5-[[(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-2-(h ydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)COC3(OC(CO)C(O)C3O)CO)CO
InChI	InChI	1.03	InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-1 7/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1
InChIKey	InChI	1.03	ODEHMIGXGLNAKK-OESPXIITSA-N
SMILES_CANONICAL	CACTVS	3.370	OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.370	OC[CH]1O[CH](O[C]2(CO)O[CH](CO[C]3(CO)O[CH](CO)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)CO)O)O)O) O
SMILES	OpenEye OEToolkits	1.7.2	C(C1C(C(C(C(O1)OC2(C(C(C(O2)COC3(C(C(C(O3)CO)O)O)CO)O)O)CO)O)O)O)O

Chemical Database Mapping