Lacto-N-Difucohexaose I
[CAS# 16789-38-1]

Identification

• Name: Lacto-N-Difucohexaose I
• Synonyms: N-[(2R,3R,4R,5S,6R)-2-[(1S,2R,3R)-2-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-4-Hydroxy-1-[(1R)-2-Oxo-1-[(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Ethyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Butoxy]-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-3-Yl]Acetamide; N-[(2R,3R,4R,5S,6R)-2-[(1S,2R,3R)-2-[[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[[(2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-4-Hydroxy-1-[(1R)-2-Oxo-1-[[(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]Ethyl]-3-[[(2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]Butoxy]-4,5-Dihydroxy-6-(Hydroxymethyl)-3-Tetrahydropyranyl]Acetamide; N-[(2R,3R,4R,5S,6R)-2-[(1S,2R,3R)-2-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-Methylol-3-[(2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-4-Hydroxy-1-[(1R)-2-Keto-1-[(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Ethyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Butoxy]-4,5-Dihydroxy-6-Methylol-Tetrahydropyran-3-Yl]Acetamide
• Molecular Formula: C₃₈H₆₅NO₂₉
• Molecular Weight: 999.92
• CAS Registry Number: 16789-38-1
• SMILES: [C@@H](C=O)(O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O1)CO)[C@@H](O[C@@H]2[C@@H]([C@@H](O)[C@H](O)[C@H](O2)CO)NC(=O)C)[C@H](O[C@@H]4[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@H](O)[C@@H](O3)C)[C@@H](O)[C@@H](O)[C@H](O4)CO)[C@H](O[C@H]5[C@@H](O)[C@H](O)[C@H](O)[C@@H](O5)C)CO
• InChI: 1S/C38H65NO29/c1-9-18(46)24(52)28(56)35(59-9)64-16(8-44)32(67-38-33(27(55)22(50)14(6-42)63-38)68-36-29(57)25(53)19(47)10(2)60-36)31(15(7-43)65-37-30(58)26(54)21(49)13(5-41)62-37)66-34-17(39-11(3)45)23(51)20(48)12(4-40)61-34/h7,9-10,12-38,40-42,44,46-58H,4-6,8H2,1-3H3,(H,39,45)/t9-,10-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+/m0/s1
• InChIKey: PSJVAGXZRSPYJB-UUXGNFCPSA-N

Properties

• Density: 1.715g/cm³ (Cal.)
• Boiling point: 1365.614°C at 760 mmHg (Cal.)
• Flash point: 779.695°C (Cal.)