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2-hydroxypropyl-beta-cyclodextrin

MNXM5663 is deprecated and here replaced by MNXM1100835
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1100835 Image of MNXM1100835
referencemetacycM:CPD0-2595
formulaC63H112O42
global charge0
mol weight1541.547
InChIKeyODLHGICHYURWBS-BSHKJPLBSA-N
InChIInChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42?,43+,44+,45+,46+,47+,48+,49?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1
SMILESCC(O)COC[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]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
MNX internals
InChI (mnx)InChI=1/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39?,40?,41+,42+,43+,44+,45+,46?,47?,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1 Image of MNXM1100835
SMILES (mnx)[CH3:1][CH:22]([CH2:8][O:85][CH2:15][C@H:29]1[C@@H:50]2[C@@H:36]([OH:71])[C@H:43]([OH:78])[C@H:57]([O:92]1)[O:100][C@@H:51]1[C@@H:30]([CH2:16][O:86][CH2:9][CH:23]([CH3:2])[OH:65])[O:94][C@@H:59]([C@@H:45]([OH:80])[C@@H:38]1[OH:73])[O:102][C@@H:53]1[C@@H:32]([CH2:18][O:88][CH2:11][CH:25]([CH3:4])[OH:67])[O:96][C@@H:61]([C@H:47]([OH:82])[C@H:40]1[OH:75])[O:104][C@H:55]1[C@H:34]([CH2:20][O:90][CH2:13][CH:27]([CH3:6])[OH:69])[O:98][C@@H:63]([CH:49]([OH:84])[CH:42]1[OH:77])[O:105][C@@H:56]1[C@H:35]([CH2:21][O:91][CH2:14][CH:28]([CH3:7])[OH:70])[O:97][C@@H:62]([C@H:48]([OH:83])[C@H:41]1[OH:76])[O:103][C@@H:54]1[C@H:33]([CH2:19][O:89][CH2:12][CH:26]([CH3:5])[OH:68])[O:95][C@@H:60]([C@H:46]([OH:81])[C@H:39]1[OH:74])[O:101][C@@H:52]1[C@@H:31]([CH2:17][O:87][CH2:10][CH:24]([CH3:3])[OH:66])[O:93][C@@H:58]([C@@H:44]([OH:79])[C@@H:37]1[OH:72])[O:99]2)[OH:64]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD0-2595
metacycM:CPD0-2595
seed.compound:cpd35018
seedM:cpd35018
ODLHGICHYURWBS-BSHKJPLBSA-N 		2-hydroxypropyl-beta-cyclodextrin
HP-beta-CD
hmdb:HMDB0253214
ODLHGICHYURWBS-UHFFFAOYSA-N 		HP-beta-CD
5,10,15,20,25,30,35-heptakis[(2-hydroxypropoxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
HP-b-CD

seedM:M_cpd35018 		secondary/obsolete/fantasy identifier