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Ys-II

PropertiesImage
MNX_IDMNXM114007 Image of MNXM114007
referencechebi:66497
formulaC39H64O13
global charge0
mol weight740.928
InChIKeyMMTWXUQMLQGAPC-KQRWKONWSA-N
InChIInChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[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/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1 Image of MNXM114007
SMILES (mnx)[CH3:1][C@@H:18]1[CH2:7][CH2:12][C@@:39]2([C@@H:19]([CH3:2])[C@H:28]3[C@H:25]([CH2:14][C@H:24]4[C@@H:22]5[CH2:6][CH2:5][C@@H:20]6[CH2:13][C@@H:21]([O:48][C@H:36]7[C@H:34]([O:51][C@H:35]8[C@H:33]([OH:46])[C@@H:31]([OH:44])[C@H:29]([OH:42])[C@@H:26]([CH2:15][OH:40])[O:49]8)[C@@H:32]([OH:45])[C@@H:30]([OH:43])[C@@H:27]([CH2:16][OH:41])[O:50]7)[CH2:8][CH2:10][C@:37]6([CH3:3])[C@H:23]5[CH2:9][CH2:11][C@@:38]43[CH3:4])[O:52]2)[O:47][CH2:17]1
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

CHEBI:66497
chebi:66497
MMTWXUQMLQGAPC-KQRWKONWSA-N 		Ys-II
(3beta,5beta,25R)-spirostan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-galactopyranoside
smilagenin 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranoside