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dioscin

PropertiesImage
MNX_IDMNXM737428 Image of MNXM737428
referencechebi:74023
formulaC45H72O16
global charge0
mol weight869.055
InChIKeyVNONINPVFQTJOC-ZGXDEBHDSA-N
InChIInChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
MNX internals
InChI (mnx)InChI=1/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 Image of MNXM737428
SMILES (mnx)[CH3:1][C@@H:19]1[CH2:9][CH2:14][C@@:45]2([C@@H:20]([CH3:2])[C@H:30]3[C@H:28]([CH2:16][C@H:27]4[C@@H:25]5[CH2:8][CH:7]=[C:23]6[CH2:15][C@@H:24]([O:57][C@H:42]7[C@H:39]([O:60][C@H:41]8[C@H:36]([OH:52])[C@H:34]([OH:50])[C@@H:32]([OH:48])[C@H:22]([CH3:4])[O:56]8)[C@@H:37]([OH:53])[C@H:38]([O:59][C@H:40]8[C@H:35]([OH:51])[C@H:33]([OH:49])[C@@H:31]([OH:47])[C@H:21]([CH3:3])[O:55]8)[C@@H:29]([CH2:17][OH:46])[O:58]7)[CH2:10][CH2:12][C@:43]6([CH3:5])[C@H:26]5[CH2:11][CH2:13][C@@:44]43[CH3:6])[O:61]2)[O:54][CH2:18]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74023
chebi:74023
VNONINPVFQTJOC-ZGXDEBHDSA-N 		dioscin
(25R)-spirost-5-en-3beta-yl alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranoside
3-O-(Rhaalpha1-4(Rhaalpha1-2)Glcbeta)-(25R)-spirost-5-en-3beta-ol
3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]-diosgenin
3-O-[alpha-L-Rhap-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Glcp]-diosgenin
Collettiside III
Dioscine

seed.compound:cpd31850
seedM:cpd31850
VNONINPVFQTJOC-RDHLIRIESA-N 		3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]-diosgenin
dioscin

lipidmaps:LMST01080053
lipidmapsM:LMST01080053
VNONINPVFQTJOC-ZGXDEBHDSA-N 		Dioscin
3-O-(Rhaa1-4(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3beta-ol

seed.compound:cpd05794
seedM:cpd05794
kegg.compound:C08897
keggC:C08897
VNONINPVFQTJOC-ZGXDEBHDSA-N 		Dioscin
3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]diosgenin

metacyc.compound:CPD-15438
metacycM:CPD-15438
VNONINPVFQTJOC-RDHLIRIESA-N 		dioscin
3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]-diosgenin

chebi:4627
keggC:M_C08897
seedM:M_cpd05794
seedM:M_cpd31850 		secondary/obsolete/fantasy identifier