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beta-cyclodextrin

PropertiesImage
MNX_IDMNXM729519 Image of MNXM729519
referencechebi:495055
formulaC42H70O35
global charge0
mol weight1134.987
InChIKeyWHGYBXFWUBPSRW-LUOSRCAOSA-N
InChIInChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,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-,39-,40-,41-,42-/m1/s1
SMILESOC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
MNX internals
InChI (mnx)InChI=1/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,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-,39-,40-,41-,42-/m1/s1 Image of MNXM729519
SMILES (mnx)[CH2:1]([C@H:8]1[C@@H:29]2[C@H:15]([OH:50])[C@@H:22]([OH:57])[C@H:36]([O:64]1)[O:72][C@@H:30]1[C@@H:9]([CH2:2][OH:44])[O:66][C@@H:38]([C@H:24]([OH:59])[C@H:17]1[OH:52])[O:74][C@@H:32]1[C@@H:11]([CH2:4][OH:46])[O:68][C@@H:40]([C@@H:26]([OH:61])[C@@H:19]1[OH:54])[O:76][C@H:34]1[C@H:13]([CH2:6][OH:48])[O:70][C@@H:42]([CH:28]([OH:63])[CH:21]1[OH:56])[O:77][C@@H:35]1[C@H:14]([CH2:7][OH:49])[O:69][C@@H:41]([C@@H:27]([OH:62])[C@@H:20]1[OH:55])[O:75][C@@H:33]1[C@H:12]([CH2:5][OH:47])[O:67][C@@H:39]([C@@H:25]([OH:60])[C@@H:18]1[OH:53])[O:73][C@@H:31]1[C@@H:10]([CH2:3][OH:45])[O:65][C@@H:37]([C@H:23]([OH:58])[C@H:16]1[OH:51])[O:71]2)[OH:43]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:495055
chebi:495055
WHGYBXFWUBPSRW-LUOSRCAOSA-N 		beta-cyclodextrin
beta-CD
beta-cycloamylose
betadex
cycloheptaamylose
cycloheptaglucan
cycloheptaglucosan
cyclomaltoheptaose

kegg.drug:D02401
keggD:D02401
WHGYBXFWUBPSRW-LUOSRCAOSA-N 		Betadex (NF/INN)
beta-Cyclodextrin
hmdb:HMDB0029926
WHGYBXFWUBPSRW-LUOSRCAOSA-N 		Betadex
5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶.2²⁸,³¹]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
Betadex, inn, usan
Cyclo-epta-amylose
Cycloheptaamylose
Cycloheptaglucan
Cycloheptaglucosan
Cycloheptakis-(1->4)-(a-D-glucopyranose)
Cycloheptamaltose
Cycloheptapentylose
Cyclomaltoheptaose
b-CYCLODEXTRIN
b-Schardinger dextran
beta -Cycloamylose
beta -Cyclodextrin
beta -Cycloheptaamylose
beta Cyclodextrin, usan
beta-Cyclodextrin
beta-cyclodextrin
cyclo-Hepta-amylose
cyclo-hepta-amylose
e459

seed.compound:cpd09394
seedM:cpd09394
WHGYBXFWUBPSRW-LUOSRCAOSA-N 		Betadex
b-cyclodextrin
beta-cyclodextrin
betadex
cycloheptaamylose
cycloheptaglucan
cycloheptaglucosan
cycloheptapentylose
cyclomaltoheptaose
kleptose
kleptose B
rhodocap N
ringdex B
ringdex BL

sabiork.compound:22820
sabiorkM:22820
kegg.compound:C13183
keggC:C13183
WHGYBXFWUBPSRW-LUOSRCAOSA-N 		beta-Cyclodextrin

metacyc.compound:CPD-3781
metacycM:CPD-3781
WHGYBXFWUBPSRW-LUOSRCAOSA-N 		beta-cyclodextrin
b-cyclodextrin
betadex
cycloheptaamylose
cycloheptaglucan
cycloheptaglucosan
cycloheptapentylose
cyclomaltoheptaose
kleptose
kleptose B
rhodocap N
ringdex B
ringdex BL

hmdb:HMDB29926
chebi:40949
chebi:655598
keggC:M_C13183
keggD:M_D02401
seedM:M_cpd09394 		secondary/obsolete/fantasy identifier