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Ys-IV

PropertiesImage
MNX_IDMNXM114008 Image of MNXM114008
referencechebi:66498
formulaC45H74O18
global charge0
mol weight903.069
InChIKeyDKEFDSJGKPNAQN-DHNDSWACSA-N
InChIInChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,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[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[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/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,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 MNXM114008
SMILES (mnx)[CH3:1][C@@H:19]1[CH2:7][CH2:12][C@@:45]2([C@@H:20]([CH3:2])[C@H:30]3[C@H:26]([CH2:14][C@H:25]4[C@@H:23]5[CH2:6][CH2:5][C@@H:21]6[CH2:13][C@@H:22]([O:57][C@H:42]7[C@H:39]([O:62][C@H:41]8[C@H:37]([OH:55])[C@@H:35]([OH:53])[C@H:32]([OH:50])[C@@H:28]([CH2:16][OH:47])[O:59]8)[C@@H:38]([O:61][C@H:40]8[C@H:36]([OH:54])[C@@H:34]([OH:52])[C@H:31]([OH:49])[C@@H:27]([CH2:15][OH:46])[O:58]8)[C@@H:33]([OH:51])[C@@H:29]([CH2:17][OH:48])[O:60]7)[CH2:8][CH2:10][C@:43]6([CH3:3])[C@H:24]5[CH2:9][CH2:11][C@@:44]43[CH3:4])[O:63]2)[O:56][CH2:18]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:66498
chebi:66498
DKEFDSJGKPNAQN-DHNDSWACSA-N 		Ys-IV
(3beta,5beta,25R)-spirostan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranoside
smilagenin 3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranoside

CHEBI:197101
chebi:197101
DKEFDSJGKPNAQN-UHFFFAOYSA-N 		Schidigerasaponin D3
2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
hmdb:HMDB0036247
DKEFDSJGKPNAQN-UHFFFAOYSA-N 		Schidigerasaponin D3
2-{[3-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

hmdb:HMDB36247 		secondary/obsolete/fantasy identifier