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albizoside B

PropertiesImage
MNX_IDMNXM102447 Image of MNXM102447
referencechebi:65380
formulaC124H196O61
global charge0
mol weight2662.871
InChIKeyJOEVSZGZFHWRGR-KTPAMDGSSA-N
InChIInChI=1S/C124H196O61/c1-20-118(14,183-109-91(154)79(142)70(133)50(5)163-109)35-25-28-56(42-126)103(159)176-100-83(146)72(135)52(7)165-114(100)185-120(16,22-3)33-23-26-49(4)101(157)175-94-53(8)167-110(92(155)86(94)149)184-119(15,21-2)34-24-27-55(41-125)102(158)173-69-40-124(115(160)182-113-99(84(147)76(139)62(45-129)171-113)181-108-93(156)96(178-106-89(152)80(143)74(137)60(43-127)168-106)95(54(9)166-108)177-105-88(151)77(140)63(46-130)170-105)58(38-116(69,10)11)57-29-30-66-121(17)36-32-68(117(12,13)65(121)31-37-122(66,18)123(57,19)39-67(124)132)174-112-98(180-107-90(153)81(144)75(138)61(44-128)169-107)85(148)78(141)64(172-112)48-162-111-97(82(145)71(134)51(6)164-111)179-104-87(150)73(136)59(131)47-161-104/h20-22,26-29,50-54,58-100,104-114,125-156H,1-3,23-25,30-48H2,4-19H3/b49-26+,55-27+,56-28+/t50-,51-,52-,53-,54+,58+,59-,60-,61-,62-,63+,64-,65+,66-,67-,68+,69+,70-,71+,72-,73+,74-,75-,76-,77+,78-,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-,104+,105+,106+,107+,108+,109+,110+,111-,112+,113+,114+,118-,119-,120-,121+,122-,123-,124-/m1/s1
SMILESC=C[C@](C)(CC/C=C(\CO)C(=O)O[C@H]1[C@H](O[C@](C)(C=C)CC/C=C(\C)C(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@](C)(C=C)CC/C=C(\CO)C(=O)O[C@H]3C[C@]4(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](C)[C@H](O)[C@H](O)[C@H]9O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@]65C)[C@@H]4CC3(C)C)O[C@@H]2C)O[C@H](C)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C124H196O61/c1-20-118(14,183-109-91(154)79(142)70(133)50(5)163-109)35-25-28-56(42-126)103(159)176-100-83(146)72(135)52(7)165-114(100)185-120(16,22-3)33-23-26-49(4)101(157)175-94-53(8)167-110(92(155)86(94)149)184-119(15,21-2)34-24-27-55(41-125)102(158)173-69-40-124(115(160)182-113-99(84(147)76(139)62(45-129)171-113)181-108-93(156)96(178-106-89(152)80(143)74(137)60(43-127)168-106)95(54(9)166-108)177-105-88(151)77(140)63(46-130)170-105)58(38-116(69,10)11)57-29-30-66-121(17)36-32-68(117(12,13)65(121)31-37-122(66,18)123(57,19)39-67(124)132)174-112-98(180-107-90(153)81(144)75(138)61(44-128)169-107)85(148)78(141)64(172-112)48-162-111-97(82(145)71(134)51(6)164-111)179-104-87(150)73(136)59(131)47-161-104/h20-22,26-29,50-54,58-100,104-114,125-156H,1-3,23-25,30-48H2,4-19H3/b49-26+,55-27+,56-28+/t50-,51-,52-,53-,54+,58+,59-,60-,61-,62-,63+,64-,65+,66-,67-,68+,69+,70-,71+,72-,73+,74-,75-,76-,77+,78-,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-,104+,105+,106+,107+,108+,109+,110+,111-,112+,113+,114+,118-,119-,120-,121+,122-,123-,124-/m1/s1 Image of MNXM102447
SMILES (mnx)[CH2:1]=[CH:20][C@:118]([CH3:14])([CH2:35][CH2:25]/[CH:28]=[C:56](\[CH2:42][OH:126])[C:103](=[O:159])[O:176][C@@H:100]1[C@@H:83]([OH:146])[C@H:72]([OH:135])[C@@H:52]([CH3:7])[O:165][C@H:114]1[O:185][C@:120]([CH3:16])([CH:22]=[CH2:3])[CH2:33][CH2:23]/[CH:26]=[C:49](\[CH3:4])[C:101](=[O:157])[O:175][C@@H:94]1[C@@H:53]([CH3:8])[O:167][C@@H:110]([O:184][C@:119]([CH3:15])([CH:21]=[CH2:2])[CH2:34][CH2:24]/[CH:27]=[C:55](\[CH2:41][OH:125])[C:102](=[O:158])[O:173][C@H:69]2[CH2:40][C@@:124]3([C:115](=[O:160])[O:182][C@H:113]4[C@H:99]([O:181][C@H:108]5[C@H:93]([OH:156])[C@H:96]([O:178][C@H:106]6[C@H:89]([OH:152])[C@@H:80]([OH:143])[C@H:74]([OH:137])[C@@H:60]([CH2:43][OH:127])[O:168]6)[C@@H:95]([O:177][C@H:105]6[C@H:88]([OH:151])[C@@H:77]([OH:140])[C@H:63]([CH2:46][OH:130])[O:170]6)[C@H:54]([CH3:9])[O:166]5)[C@@H:84]([OH:147])[C@H:76]([OH:139])[C@@H:62]([CH2:45][OH:129])[O:171]4)[C@@H:58]([CH2:38][C:116]2([CH3:10])[CH3:11])[C:57]2=[CH:29][CH2:30][C@@H:66]4[C@@:121]5([CH3:17])[CH2:36][CH2:32][C@H:68]([O:174][C@H:112]6[C@H:98]([O:180][C@H:107]7[C@H:90]([OH:153])[C@@H:81]([OH:144])[C@H:75]([OH:138])[C@@H:61]([CH2:44][OH:128])[O:169]7)[C@@H:85]([OH:148])[C@H:78]([OH:141])[C@@H:64]([CH2:48][O:162][C@H:111]7[C@H:97]([O:179][C@H:104]8[C@H:87]([OH:150])[C@@H:73]([OH:136])[C@H:59]([OH:131])[CH2:47][O:161]8)[C@@H:82]([OH:145])[C@@H:71]([OH:134])[C@@H:51]([CH3:6])[O:164]7)[O:172]6)[C:117]([CH3:12])([CH3:13])[C@@H:65]5[CH2:31][CH2:37][C@@:122]4([CH3:18])[C@:123]2([CH3:19])[CH2:39][C@H:67]3[OH:132])[C@H:92]([OH:155])[C@H:86]1[OH:149])[O:183][C@H:109]1[C@H:91]([OH:154])[C@@H:79]([OH:142])[C@H:70]([OH:133])[C@@H:50]([CH3:5])[O:163]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:65380
chebi:65380
JOEVSZGZFHWRGR-KTPAMDGSSA-N 		albizoside B
21-O-{(2E,6S)-2-hydroxymethyl-6-methyl-6-O-{4-O-(2'E,6'S)-2',6'-dimethyl-6'-O-[2'-O-(2''E,6''S)-2''-hydroxymethyl-6''-methyl-6''-O-beta-D-quinovopyranosyl-2'',7''-octadienoyl-beta-D-quinovopyranosyl]-2',7'-octadienoyl-beta-D-quinovopyranosyl}-2,7-octadienoyl}-3-O-{beta-D-xylopyranosyl-(1->2)-beta-D-fucopyranosyl-(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranosyl} acacic acid 28-O-beta-D-glucopyranosyl-(1->3)-[alpha-L-arabinofuranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl ester
alpha-L-arabinofuranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,16alpha,21beta)-21-{[(2E,6S)-6-({6-deoxy-4-O-[(2E,6S)-6-({6-deoxy-2-O-[(2E,6S)-6-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]-beta-D-glucopyranosyl}oxy)-2,6-dimethylocta-2,7-dienoyl]-beta-D-glucopyranosyl}oxy)-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose