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Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]

PropertiesImage
MNX_IDMNXM130868 Image of MNXM130868
referencehmdb:HMDB0031427
formulaC44H50O25
global charge0
mol weight978.859
InChIKeyOWEXXLIDPNHERV-CYPTYPKOSA-N
InChIInChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34-,38+,39+,40-,41+,42-,43-,44+/m0/s1
SMILESCOC1=CC(C2=C(O[C@@H]3OC(CO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C/C4=CC(OC)=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)C(=O)C3=C(C=C(O)C(OC)=C3O)O2)=CC=C1O
MNX internals
InChI (mnx)InChI=1/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34-,38+,39+,40-,41+,42-,43-,44+/m0/s1 Image of MNXM130868
SMILES (mnx)[CH3:1][O:59][C:22]1=[C:19]([OH:47])[CH:7]=[CH:4][C:17](/[CH:5]=[CH:9]/[C:27](=[O:50])[O:67][C@@H:38]2[C@@H:33]([OH:55])[C@H:29]([OH:51])[C@H:25]([CH2:13][OH:45])[O:65][C@H:41]2[O:62][CH2:14][CH:26]2[C@@H:30]([OH:52])[C@H:34]([OH:56])[C@@H:39]([O:69][C@H:43]3[C@H:40]([OH:57])[C@:44]([CH2:15][OH:46])([OH:58])[CH2:16][O:63]3)[C@H:42]([O:68][C:37]3=[C:35]([C:18]4=[CH:11][C:23]([O:60][CH3:2])=[C:20]([OH:48])[CH:8]=[CH:6]4)[O:64][C:24]4=[C:28]([C:31]([OH:53])=[C:36]([O:61][CH3:3])[C:21]([OH:49])=[CH:12]4)[C:32]3=[O:54])[O:66]2)=[CH:10]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:HMDB0031427
OWEXXLIDPNHERV-CYPTYPKOSA-N 		Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

hmdb:HMDB31427 		secondary/obsolete/fantasy identifier