Einecs 232-684-3
PubChem CID: 24763
Connections displayed (default: 10).
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| Compound Synonyms | EINECS 232-684-3, Inulin [USP:BAN], AI3-19506, Inulin and sodium chloride, UNII-JOS53KRJ01, Inulin-oligofructose enriched, JOS53KRJ01, JYJIGFIDKWBXDU-MNNPPOADSA-N, DB00638, NS00122726 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 3040.0 |
| Hydrogen Bond Donor Count | 116.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2(CCC3(CCC4(CCC5(CCC6(CCC7(CCC8(CCC9(CCC%10(CCC%11(CCC%12(CCC%13(CCC%14(CCC%15(CCC%16(CCC%17(CCC%18(CCC%19(CCC%20(CCC%21(CCC%22(CCC%23(CCC%24(CCC%25(CCC%26(CCC%27(CCC%28(CCC%29(CCC%30(CCC%31(CCC%32(CCC%33(CCC%34(CCC%35(CCC%36(CCC%37(CCC%38CCCC%38)CCCC%37)CCCC%36)CCCC%35)CCCC%34)CCCC%33)CCCC%32)CCCC%31)CCCC%30)CCCC%29)CCCC%28)CCCC%27)CCCC%26)CCCC%25)CCCC%24)CCCC%23)CCCC%22)CCCC%21)CCCC%20)CCCC%19)CCCC%18)CCCC%17)CCCC%16)CCCC%15)CCCC%14)CCCC%13)CCCC%12)CCCC%11)CCCC%10)CCCC9)CCCC8)CCCC7)CCCC6)CCCC5)CCCC4)CCCC3)CCCC2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | OC[C@H]O[C@][C@H][C@@H]5O))O))OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO |
| Heavy Atom Count | 419.0 |
| Classyfire Class | Polysaccharides |
| Scaffold Graph Node Level | C1CCC(OC2(COC3(COC4(COC5(COC6(COC7(COC8(COC9(COC%10(COC%11(COC%12(COC%13(COC%14(COC%15(COC%16(COC%17(COC%18(COC%19(COC%20(COC%21(COC%22(COC%23(COC%24(COC%25(COC%26(COC%27(COC%28(COC%29(COC%30(COC%31(COC%32(COC%33(COC%34(COC%35(COC%36(COC%37(COC%38CCCO%38)CCCO%37)CCCO%36)CCCO%35)CCCO%34)CCCO%33)CCCO%32)CCCO%31)CCCO%30)CCCO%29)CCCO%28)CCCO%27)CCCO%26)CCCO%25)CCCO%24)CCCO%23)CCCO%22)CCCO%21)CCCO%20)CCCO%19)CCCO%18)CCCO%17)CCCO%16)CCCO%15)CCCO%14)CCCO%13)CCCO%12)CCCO%11)CCCO%10)CCCO9)CCCO8)CCCO7)CCCO6)CCCO5)CCCO4)CCCO3)CCCO2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 12900.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 153.0 |
| 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 |
| Class | Polysaccharides |
| Veber Rule | False |
| Classyfire Superclass | Organic Polymers |
| Xlogp | -70.2 |
| Superclass | Organic Polymers |
| Gsk 4 400 Rule | False |
| Molecular Formula | C228H382O191 |
| Scaffold Graph Node Bond Level | C1CCC(OC2(COC3(COC4(COC5(COC6(COC7(COC8(COC9(COC%10(COC%11(COC%12(COC%13(COC%14(COC%15(COC%16(COC%17(COC%18(COC%19(COC%20(COC%21(COC%22(COC%23(COC%24(COC%25(COC%26(COC%27(COC%28(COC%29(COC%30(COC%31(COC%32(COC%33(COC%34(COC%35(COC%36(COC%37(COC%38CCCO%38)CCCO%37)CCCO%36)CCCO%35)CCCO%34)CCCO%33)CCCO%32)CCCO%31)CCCO%30)CCCO%29)CCCO%28)CCCO%27)CCCO%26)CCCO%25)CCCO%24)CCCO%23)CCCO%22)CCCO%21)CCCO%20)CCCO%19)CCCO%18)CCCO%17)CCCO%16)CCCO%15)CCCO%14)CCCO%13)CCCO%12)CCCO%11)CCCO%10)CCCO9)CCCO8)CCCO7)CCCO6)CCCO5)CCCO4)CCCO3)CCCO2)OC1 |
| Inchi Key | JYJIGFIDKWBXDU-MNNPPOADSA-N |
| Rotatable Bond Count | 149.0 |
| State | Solid |
| Synonyms | inulin |
| Functional Groups | CO, CO[C@@](C)(C)OC, C[C@](C)(OC)O[C@H](C)OC |
| Compound Name | Einecs 232-684-3 |
| Kingdom | Organic compounds |
| Exact Mass | 6178.02 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 6176.02 |
| Hydrogen Bond Acceptor Count | 191.0 |
| Molecular Weight | 6179.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 153.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| 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 |
| 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 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Polysaccharides |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Anacyclus Pyrethrum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 2. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:ISBN:9788172361266 - 5. Outgoing r'ship
FOUND_INto/from Centaurea Calcitrapa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Reference:ISBN:9788172361792 - 7. Outgoing r'ship
FOUND_INto/from Cordyline Fruticosa (Plant) Rel Props:Reference:ISBN:9788172362133 - 8. Outgoing r'ship
FOUND_INto/from Cynara Scolymus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15960982 - 9. Outgoing r'ship
FOUND_INto/from Doronicum Pardalianches (Plant) Rel Props:Reference:ISBN:9788172361266 - 10. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Reference:ISBN:9780896038776 - 11. Outgoing r'ship
FOUND_INto/from Farfugium Japonicum (Plant) Rel Props:Reference:ISBN:9780387706375 - 12. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Reference:ISBN:9788172361266 - 13. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536 - 14. Outgoing r'ship
FOUND_INto/from Lobelia Nicotianifolia (Plant) Rel Props:Reference:ISBN:9780387706375 - 15. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536 - 16. Outgoing r'ship
FOUND_INto/from Taraxacum Campylodes (Plant) Rel Props:Reference:ISBN:9780387706375 - 17. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 18. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Reference:ISBN:9780387706375