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Trifucosyllacto-N-hexaose

PubChem CID
3392565
Structure
Trifucosyllacto-N-hexaose_small.png
Molecular Formula
Synonyms
  • Trifucosyllacto-N-hexaose
  • Trifucosyllacto-N-hexaose a
  • 116883-09-1
  • Trifucosyllacto-n-hexaose-a
  • J-003479
Molecular Weight
1511.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-09-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Trifucosyllacto-N-hexaose.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
6-deoxy-Hex(?1-2)Hex(?1-3)[6-deoxy-Hex(?1-4)]HexNAc(?1-3)[6-deoxy-Hex(?1-3)[Hex(?1-4)]HexNAc(?1-6)]Hex(?1-4)aldehydo-Hex
LINUCS
[][aldehydo-Hex]{[(4+1)][Hexp]{[(3+1)][HexpNAc]{[(3+1)][Hexp]{[(2+1)][6-deoxy-Hexp]{}}[(4+1)][6-deoxy-Hexp]{}}[(6+1)][HexpNAc]{[(3+1)][6-deoxy-Hexp]{}[(4+1)][Hexp]{}}}}
IUPAC
6-deoxy-hexopyranosyl-(1->2)-hexopyranosyl-(1->3)-[6-deoxy-hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-hexopyranosyl-(1->3)-[6-deoxy-hexopyranosyl-(1->3)-[hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-hexopyranosyl-(1->6)]-hexopyranosyl-(1->4)-aldehydo-hexose

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

N-[2-[[4-[3-acetamido-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C58H98N2O43/c1-13-27(71)34(78)39(83)53(89-13)98-46-23(11-66)95-52(26(60-17(5)68)48(46)101-58-50(38(82)32(76)21(9-64)93-58)103-55-41(85)36(80)29(73)15(3)91-55)102-49-33(77)24(96-57(43(49)87)97-44(19(70)7-62)30(74)18(69)6-61)12-88-51-25(59-16(4)67)47(100-54-40(84)35(79)28(72)14(2)90-54)45(22(10-65)94-51)99-56-42(86)37(81)31(75)20(8-63)92-56/h6,13-15,18-58,62-66,69-87H,7-12H2,1-5H3,(H,59,67)(H,60,68)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

YOTBLRKYLWEPOA-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)NC(=O)C)OC5C(C(OC(C5O)OC(C(CO)O)C(C(C=O)O)O)COC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)O)CO)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C58H98N2O43
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

116883-09-1

3.3.2 HMDB ID

HMDB0006621

3.3.3 Wikidata

Q82190016

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1511.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-16.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
26
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
43
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
28
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
1510.5543298 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
1510.5543298 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
708 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
103
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2640
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
44
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

4.2 Experimental Properties

4.2.1 Physical Description

Solid

6 Chemical Vendors

7 Food Additives and Ingredients

7.1 Associated Foods

8 Literature

8.1 Consolidated References

8.2 Chemical Co-Occurrences in Literature

8.3 Chemical-Gene Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 Chemical Co-Occurrences in Patents

9.3 Chemical-Disease Co-Occurrences in Patents

9.4 Chemical-Gene Co-Occurrences in Patents

10 Classification

10.1 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. FooDB
    LICENSE
    FooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.
    https://foodb.ca/about
    Trifucosyllacto-N-hexaose
    https://foodb.ca/compounds/FDB024010
  2. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  3. Wikidata
    LICENSE
    CCZero
    https://creativecommons.org/publicdomain/zero/1.0/
  4. PubChem
  5. MolGenie
    LICENSE
    CC-BY 4.0
    https://creativecommons.org/licenses/by/4.0/
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  6. NCBI
CONTENTS