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Lacto-N-triose II

CAT: 0926-OL09898-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-OL09898-01Size:1 mg
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CAS Number
75645-27-1
Synonyms
O-2- (Acetylamino) -2-deoxy-b-D-glucopyranosyl- (1→3) -O-b-D-galactopyranosyl- (1→4) -D-glucose; GlcNAc-b-1-3-Gal-b-1-4-Glc
MDL Number
MFCD15145467
Smiles
CC (=O) N[C@@H]1[C@H] ([C@@H] ([C@H] (O[C@H]1O[C@H]2[C@H] ([C@H] (O[C@@H] ([C@@H]2O) O) CO) O) CO) O) O[C@H]3[C@@H] ([C@H] ([C@H] ([C@H] (O3) CO) O) O) O
Molecular Formula
C20H35NO16
Molecular Weight
545.49 g/mol
Controlled
No

Chemical Information

lacto-N-triose II

Lacto-N-triaose is an oligosaccharide.

CAS Number75645-27-1
PubChem CID53477860
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Molecular FormulaC20H35NO16
Molecular Weight545.5
XLogP-6.6
Topological Polar Surface Area285
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity730
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)CO)O)O
InChI
InChI=1S/C20H35NO16/c1-6(26)21-11-15(32)13(30)9(4-24)34-19(11)37-18-14(31)10(5-25)35-20(16(18)33)36-17(8(28)3-23)12(29)7(27)2-22/h2,7-20,23-25,27-33H,3-5H2,1H3,(H,21,26)/t7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17+,18-,19-,20-/m0/s1
InChIKey
RJTOFDPWCJDYFZ-SPVZFZGWSA-N
Chemical Structure
2D Structure
2D structure of lacto-N-triose II
CAS: 75645-27-1
CID: 53477860
Formula: C20H35NO16
MW: 545.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.5
XLogP3-6.6
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Exact Mass545.19558403
Monoisotopic Mass545.19558403
Topological Polar Surface Area285 Ų
Heavy Atom Count37
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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