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(digitoxigenin-3beta-yl)-beta-D-quinovoside

MNXM17279 is deprecated and here replaced by MNXM731658
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM731658 Image of MNXM731658
referencemetacycM:CPD-10540
formulaC29H44O8
global charge0
mol weight520.663
InChIKeyWQMLFJWIKARBFW-QYLLKCSRSA-N
InChIInChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17-,18+,19-,20+,21-,23-,24+,25-,26+,27+,28-,29+/m1/s1
SMILESC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17-,18+,19-,20+,21-,23-,24+,25-,26+,27+,28-,29+/m1/s1 Image of MNXM731658
SMILES (mnx)[CH3:1][C@@H:15]1[C@@H:23]([OH:31])[C@H:24]([OH:32])[C@@H:25]([OH:33])[C@H:26]([O:37][C@H:18]2[CH2:6][CH2:9][C@@:27]3([CH3:2])[C@H:17]([CH2:4][CH2:5][C@@H:21]4[C@@H:20]3[CH2:7][CH2:10][C@:28]3([CH3:3])[C@@H:19]([C:16]5=[CH:12][C:22](=[O:30])[O:35][CH2:14]5)[CH2:8][CH2:11][C@:29]43[OH:34])[CH2:13]2)[O:36]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD-10540
metacycM:CPD-10540
WQMLFJWIKARBFW-QYLLKCSRSA-N 		(digitoxigenin-3beta-yl)-beta-D-quinovoside

seed.compound:cpd22709
seedM:cpd22709
WQMLFJWIKARBFW-QYLLKCSRSA-N 		digitoxigenin 3-O-beta-D-quinovoside

seedM:M_cpd22709 		secondary/obsolete/fantasy identifier