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senegin II

PropertiesImage
MNX_IDMNXM108784 Image of MNXM108784
referencechebi:9110
formulaC70H104O32
global charge0
mol weight1457.57
InChIKeyMNXFXXWQAAMVMW-JEIATDTDSA-N
InChIInChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1
SMILESCOC1=C(OC)C=C(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)C=C1
MNX internals
InChI (mnx)InChI=1/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1 Image of MNXM108784
SMILES (mnx)[CH3:1][C@H:29]1[C@H:54]([O:99][C@H:58]2[C@H:49]([OH:82])[C@@H:45]([OH:78])[C@H:39]([O:97][C@H:60]3[C@H:50]([OH:83])[C@@H:46]([OH:79])[C@@H:43]([OH:76])[C@@H:37]([CH2:25][OH:71])[O:95]3)[CH2:27][O:92]2)[C@@H:48]([OH:81])[C@@H:52]([OH:85])[C@H:59]([O:100][C@@H:56]2[C@@H:53]([OH:86])[C@@H:55]([O:98][C:42](/[CH:15]=[CH:11]/[C:31]3=[CH:22][C:36]([O:91][CH3:9])=[C:35]([O:90][CH3:8])[CH:13]=[CH:10]3)=[O:75])[C@@H:30]([CH3:2])[O:94][C@H:62]2[O:102][C:64]([C@:69]23[CH2:19][CH2:18][C:65]([CH3:3])([CH3:4])[CH2:23][C@H:33]2[C:32]2=[CH:12][CH2:14][C@@H:40]4[C@@:66]5([CH3:5])[CH2:24][C@H:34]([OH:74])[C@H:57]([O:101][C@H:61]6[C@H:51]([OH:84])[C@@H:47]([OH:80])[C@H:44]([OH:77])[C@@H:38]([CH2:26][OH:72])[O:96]6)[C@@:68]([CH3:7])([C:63](=[O:87])[OH:88])[C@@H:41]5[CH2:16][CH2:17][C@@:67]4([CH3:6])[C@:70]2([CH2:28][OH:73])[CH2:21][CH2:20]3)=[O:89])[O:93]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:9110
chebi:9110
MNXFXXWQAAMVMW-JEIATDTDSA-N 		senegin II
3-O-beta-D-glucopyranosylpresenegenin-28-O-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)-4-3',4'-dimethoxycinnamoyl]-beta-D-fucopyranoside
Senegin II
beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-4-O-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-O-[3beta-(beta-D-glucopyranosyloxy)-2beta,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose

seed.compound:cpd05874
seedM:cpd05874
kegg.compound:C08978
keggC:C08978
MNXFXXWQAAMVMW-JEIATDTDSA-M
MNXFXXWQAAMVMW-JEIATDTDSA-N 		Senegin II

chebi:66468
keggC:M_C08978
seedM:M_cpd05874 		secondary/obsolete/fantasy identifier