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2D Structure
Also known as: 2-fucosyllactose - synthetic, W-202697, 2'-fucosyl-d-lactose, from human milk, >=98% (hpae/pad), (3r,4r,5s,6r)-5-((2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2r,3s,4r,5s,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yloxy)tetrahydro-2h-pyran-2-yloxy)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,3,4-triol
Molecular Formula
C18H32O15
Molecular Weight
488.4  g/mol
InChI Key
SNFSYLYCDAVZGP-ZTFPOLCTSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
2.1.2 InChI
InChI=1S/C18H32O15/c1-4-7(21)9(23)13(27)17(29-4)33-15-10(24)8(22)5(2-19)31-18(15)32-14-6(3-20)30-16(28)12(26)11(14)25/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16?,17+,18-/m0/s1
2.1.3 InChI Key
SNFSYLYCDAVZGP-ZTFPOLCTSA-N
2.1.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O)O
2.1.5 Isomeric SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2-fucosyllactose - Synthetic

2. W-202697

3. 2'-fucosyl-d-lactose, From Human Milk, >=98% (hpae/pad)

4. (3r,4r,5s,6r)-5-((2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2r,3s,4r,5s,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yloxy)tetrahydro-2h-pyran-2-yloxy)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,3,4-triol

2.3 Create Date
2007-07-16
3 Chemical and Physical Properties
Molecular Weight 488.4 g/mol
Molecular Formula C18H32O15
XLogP3-5.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Exact Mass488.17412031 g/mol
Monoisotopic Mass488.17412031 g/mol
Topological Polar Surface Area248 Ų
Heavy Atom Count33
Formal Charge0
Complexity626
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1