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Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester

PropertiesImage
MNX_IDMNXM130178 Image of MNXM130178
referencehmdb:HMDB0036266
formulaC98H158O51
global charge0
mol weight2152.291
InChIKeyJQKAKAILZMOMBO-UHFFFAOYSA-N
InChIInChI=1S/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-66(119)62(115)51(31-101)137-84)23-41(104)26-57(110)141-74-58(111)39(5)133-88(78(74)148-87-71(124)76(145-85-67(120)63(116)60(113)49(29-99)138-85)72(40(6)134-87)142-83-70(123)73(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(147-86-68(121)64(117)61(114)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-65(118)59(112)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127)
SMILESCCC(C)C(CC(O)CC(=O)OC1C(O)C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C1OC1OC(C)C(OC2OCC(O)C(OC3OCC(O)(CO)C3O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC
MNX internals
InChI (mnx)InChI=1/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-66(119)62(115)51(31-101)137-84)23-41(104)26-57(110)141-74-58(111)39(5)133-88(78(74)148-87-71(124)76(145-85-67(120)63(116)60(113)49(29-99)138-85)72(40(6)134-87)142-83-70(123)73(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(147-86-68(121)64(117)61(114)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-65(118)59(112)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127)/t37?,38?,39?,40?,41?,42?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,82?,83?,84?,85?,86?,87?,88?,89?,90?,93?,94?,95?,96?,97?,98? Image of MNXM130178
SMILES (mnx)[CH3:1][CH2:13][CH:37]([CH3:3])[CH:47]([CH2:23][CH:41]([CH2:26][C:57](=[O:110])[O:141][CH:74]1[CH:58]([OH:111])[CH:39]([CH3:5])[O:133][CH:88]([O:149][C:91]([C:98]23[CH2:22][CH2:21][C:92]([CH3:7])([CH3:8])[CH2:27][CH:44]2[C:43]2=[CH:15][CH2:16][CH:53]4[C:93]5([CH3:9])[CH2:19][CH2:18][CH:55]([O:140][CH:89]6[CH:79]([O:147][CH:86]7[CH:68]([OH:121])[CH:64]([OH:117])[CH:61]([OH:114])[CH:50]([CH2:30][OH:100])[O:139]7)[CH:75]([O:144][CH:82]7[CH:65]([OH:118])[CH:59]([OH:112])[CH:45]([OH:106])[CH2:32][O:130]7)[CH:69]([OH:122])[CH:77]([C:81](=[O:126])[OH:127])[O:146]6)[C:94]([CH3:10])([CH:34]=[O:102])[CH:52]5[CH2:17][CH2:20][C:95]4([CH3:11])[C:96]2([CH3:12])[CH2:28][CH:54]3[OH:108])=[O:128])[CH:78]1[O:148][CH:87]1[CH:71]([OH:124])[CH:76]([O:145][CH:85]2[CH:67]([OH:120])[CH:63]([OH:116])[CH:60]([OH:113])[CH:49]([CH2:29][OH:99])[O:138]2)[CH:72]([O:142][CH:83]2[CH:70]([OH:123])[CH:73]([O:143][CH:90]3[CH:80]([OH:125])[C:97]([CH2:35][OH:103])([OH:129])[CH2:36][O:132]3)[CH:46]([OH:107])[CH2:33][O:131]2)[CH:40]([CH3:6])[O:134]1)[OH:104])[O:135][C:56]([CH2:25][CH:42]([CH2:24][CH:48]([CH:38]([CH3:4])[CH2:14][CH3:2])[O:136][CH:84]1[CH:66]([OH:119])[CH:62]([OH:115])[CH:51]([CH2:31][OH:101])[O:137]1)[OH:105])=[O:109]
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:HMDB0036266
JQKAKAILZMOMBO-UHFFFAOYSA-N 		Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester
6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate
6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
Quillaate 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester

hmdb:HMDB36266 		secondary/obsolete/fantasy identifier