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Basellasaponin A

PropertiesImage
MNX_IDMNXM119633 Image of MNXM119633
referencechebi:192177
formulaC47H70O21
global charge0
mol weight971.056
InChIKeyJYRSMGIIEWZYRJ-BFIXMZBISA-N
InChIInChI=1S/C47H70O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,22-26,28-34,36-37,40,48-49,52-55,61H,8-20H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)/t22-,23+,24+,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,42-,43-,44+,45+,46-,47-/m0/s1
SMILESCC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)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]7O[C@@](O)(C(=O)O)[C@@H](OCC(=O)O)O[C@@H]7[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
MNX internals
InChI (mnx)InChI=1/C47H70O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,22-26,28-34,36-37,40,48-49,52-55,61H,8-20H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)/t22-,23+,24+,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,42-,43-,44+,45+,46-,47-/m0/s1 Image of MNXM119633
SMILES (mnx)[CH3:1][C:41]1([CH3:2])[CH2:13][CH2:15][C@:46]2([C:39](=[O:60])[O:67][C@H:36]3[C@H:30]([OH:54])[C@@H:29]([OH:53])[C@H:28]([OH:52])[C@@H:23]([CH2:18][OH:48])[O:63]3)[CH2:16][CH2:14][C@:44]3([CH3:5])[C:21](=[CH:7][CH2:8][C@@H:25]4[C@@:42]5([CH3:3])[CH2:11][CH2:10][C@H:26]([O:64][C@H:37]6[C@H:31]([OH:55])[C@@H:32]7[C@@H:33]([C@@H:34]([C:35](=[O:56])[OH:57])[O:65]6)[O:68][C@:47]([C:38](=[O:58])[OH:59])([OH:61])[C@@H:40]([O:62][CH2:19][C:27](=[O:50])[OH:51])[O:66]7)[C@@:43]([CH3:4])([CH2:20][OH:49])[C@@H:24]5[CH2:9][CH2:12][C@:45]43[CH3:6])[C@@H:22]2[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:192177
chebi:192177
JYRSMGIIEWZYRJ-BFIXMZBISA-N 		Basellasaponin A
(2S,3R,4aS,5S,7R,8R,8aR)-7-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
hmdb:HMDB0039399
JYRSMGIIEWZYRJ-UHFFFAOYSA-N 		Basellasaponin A
(+)-Basellasaponin a
2-(Carboxymethoxy)-3,8-dihydroxy-7-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylate
2-(carboxymethoxy)-3,8-dihydroxy-7-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
2-(carboxymethoxy)-3,8-dihydroxy-7-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

hmdb:HMDB39399 		secondary/obsolete/fantasy identifier