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Einecs 232-684-3

PubChem CID
24763
Structure
Einecs 232-684-3_small.png
Molecular Formula
Synonyms
  • EINECS 232-684-3
  • Inulin [USP:BAN]
  • AI3-19506
  • Inulin and sodium chloride
  • UNII-JOS53KRJ01
Molecular Weight
6179 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18
See also: Inulin (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Einecs 232-684-3.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)Fruf(b2-1a)Glc
LINUCS
[][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{[(1+2)][b-D-Fruf]{}}}}}}}}}}}}}}}}}}}}}}}}}}}}}}}}}}}}}
IUPAC
alpha-D-gluco-hexopyranosyl beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranosyl-(2->1)-beta-D-arabino-hex-2-ulofuranoside

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C228H382O191/c229-1-76-114(268)152(306)153(307)191(381-76)419-228(190(344)151(305)113(38-266)418-228)75-380-227(189(343)150(304)112(37-265)417-227)74-379-226(188(342)149(303)111(36-264)416-226)73-378-225(187(341)148(302)110(35-263)415-225)72-377-224(186(340)147(301)109(34-262)414-224)71-376-223(185(339)146(300)108(33-261)413-223)70-375-222(184(338)145(299)107(32-260)412-222)69-374-221(183(337)144(298)106(31-259)411-221)68-373-220(182(336)143(297)105(30-258)410-220)67-372-219(181(335)142(296)104(29-257)409-219)66-371-218(180(334)141(295)103(28-256)408-218)65-370-217(179(333)140(294)102(27-255)407-217)64-369-216(178(332)139(293)101(26-254)406-216)63-368-215(177(331)138(292)100(25-253)405-215)62-367-214(176(330)137(291)99(24-252)404-214)61-366-213(175(329)136(290)98(23-251)403-213)60-365-212(174(328)135(289)97(22-250)402-212)59-364-211(173(327)134(288)96(21-249)401-211)58-363-210(172(326)133(287)95(20-248)400-210)57-362-209(171(325)132(286)94(19-247)399-209)56-361-208(170(324)131(285)93(18-246)398-208)55-360-207(169(323)130(284)92(17-245)397-207)54-359-206(168(322)129(283)91(16-244)396-206)53-358-205(167(321)128(282)90(15-243)395-205)52-357-204(166(320)127(281)89(14-242)394-204)51-356-203(165(319)126(280)88(13-241)393-203)50-355-202(164(318)125(279)87(12-240)392-202)49-354-201(163(317)124(278)86(11-239)391-201)48-353-200(162(316)123(277)85(10-238)390-200)47-352-199(161(315)122(276)84(9-237)389-199)46-351-198(160(314)121(275)83(8-236)388-198)45-350-197(159(313)120(274)82(7-235)387-197)44-349-196(158(312)119(273)81(6-234)386-196)43-348-195(157(311)118(272)80(5-233)385-195)42-347-194(156(310)117(271)79(4-232)384-194)41-346-193(155(309)116(270)78(3-231)383-193)40-345-192(39-267)154(308)115(269)77(2-230)382-192/h76-191,229-344H,1-75H2/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152+,153-,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

JYJIGFIDKWBXDU-MNNPPOADSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO[C@]7([C@H]([C@@H]([C@H](O7)CO)O)O)CO[C@]8([C@H]([C@@H]([C@H](O8)CO)O)O)CO[C@]9([C@H]([C@@H]([C@H](O9)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C228H382O191
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 CAS

9005-80-5

3.3.2 Deprecated CAS

1252047-46-3, 189444-25-5, 2417296-06-9, 380230-05-7, 887747-94-6

3.3.3 PharmGKB ID

3.3.4 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
6179 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-70.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
116
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
191
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
149
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
6178.0245641 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
6176.0178545 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
3040 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
419
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
12900
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
153
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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)

6 Chemical Vendors

7 Associated Disorders and Diseases

8 Literature

8.1 Consolidated References

8.2 Chemical Co-Occurrences in Literature

8.3 Chemical-Gene Co-Occurrences in Literature

8.4 Chemical-Disease 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 Interactions and Pathways

10.1 Chemical-Target Interactions

11 Classification

11.1 NCI Thesaurus Tree

11.2 ChemIDplus

11.3 NORMAN Suspect List Exchange Classification

11.4 Glycan Naming and Subsumption Ontology (GNOme)

11.5 MolGenie Organic Chemistry Ontology

12 Information Sources

CONTENTS