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Sandosaponin A

PropertiesImage
MNX_IDMNXM130475 Image of MNXM130475
referencehmdb:HMDB0031884
formulaC48H76O19
global charge0
mol weight957.117
InChIKeyJTXVTHCLTOUSSL-VSDZMWCXSA-N
InChIInChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-26,28-38,40-42,49-51,53-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
SMILESCC1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[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)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
MNX internals
InChI (mnx)InChI=1/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-26,28-38,40-42,49-51,53-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 Image of MNXM130475
SMILES (mnx)[CH3:1][C:43]1([CH3:2])[CH2:16][C@H:22]2[C:21]3=[CH:8][CH2:9][C@@H:26]4[C@@:45]5([CH3:4])[CH2:12][CH2:11][C@H:28]([O:64][C@H:42]6[C@H:38]([O:67][C@H:41]7[C@H:37]([O:66][C@H:40]8[C@H:35]([OH:59])[C@@H:31]([OH:55])[C@H:29]([OH:53])[C@@H:23]([CH2:18][OH:49])[O:62]8)[C@@H:32]([OH:56])[C@@H:30]([OH:54])[C@@H:24]([CH2:19][OH:50])[O:63]7)[C@@H:34]([OH:58])[C@H:33]([OH:57])[C@@H:36]([C:39](=[O:60])[OH:61])[O:65]6)[C@:46]([CH3:5])([CH2:20][OH:51])[C@@H:25]5[CH2:10][CH2:13][C@@:48]4([CH3:7])[C@:47]3([CH3:6])[CH2:15][CH2:14][C@@:44]2([CH3:3])[C:27](=[O:52])[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
hmdb:HMDB0031884
JTXVTHCLTOUSSL-VSDZMWCXSA-N 		Sandosaponin A
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
(3beta,4beta)-23-Hydroxy-22-oxoolean-12-en-3-yl O-beta-D-glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
(3beta,4beta)-23-hydroxy-22-oxoolean-12-en-3-yl O-beta-D-glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
Soyasapogenol e 3-O-beta-D-glucopyranosyl(1-2)-beta-D-galactopyranosyl(1-2)-beta-D-glucopyranosiduronic acid
Soyasaponin BD

hmdb:HMDB31884 		secondary/obsolete/fantasy identifier