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Perillanin

MNXM3712 is deprecated and here replaced by MNXM1369263
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1369263 Image of MNXM1369263
referencechebi:192022
formulaC36H37O18
global charge1
mol weight757.674
InChIKeyYPXWWSJGANMFFQ-SUEAWXRRSA-O
InChIInChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25?,26?,28-,29-,30+,31?,32?,33?,35-,36-/m1/s1
SMILESO=C(/C=C/C1=CC=C(O)C=C1)OCC1O[C@@H](OC2=CC3=C(C=C(O)C=C3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[O+]=C2C2=CC(O)=C(O)C=C2)C(O)C(O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25?,26?,28-,29-,30+,31?,32?,33?,35-,36-/m1/s1 Image of MNXM1369263
SMILES (mnx)[CH:1]1=[CH:5][C:17]([OH:38])=[CH:6][CH:2]=[C:15]1[CH:3]=[CH:8][C:27](=[O:42])[O:49][CH2:14][CH:26]1[C@@H:29]([OH:44])[CH:31]([OH:46])[CH:33]([OH:48])[C@H:36]([O:52][C:24]2=[CH:12][C:19]3=[C:22]([CH:10]=[C:18]([OH:39])[CH:11]=[C:23]3[O:51][C@H:35]3[CH:32]([OH:47])[C@@H:30]([OH:45])[C@H:28]([OH:43])[CH:25]([CH2:13][OH:37])[O:53]3)[O+:50]=[C:34]2[C:16]2=[CH:9][C:21]([O-:41])=[C:20]([OH:40])[CH:7]=[CH:4]2)[O:54]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:192022
chebi:192022
YPXWWSJGANMFFQ-SUEAWXRRSA-O 		Perillanin
[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
hmdb:HMDB0030581
YPXWWSJGANMFFQ-UHFFFAOYSA-O 		Perillanin
(3S,3'r,4XI)-b,b-carotene-3,3',4-triol
(3S,3'r,4XI)-beta,beta-carotene-3,3',4-triol
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda⁴-chromen-1-ylium
3,7-Dihydro-1,3-dimethyl-8-heptyl-1H-purine-2,6-dione
Cyanidin 3-(6-P-coumaroylglucoside)-5-glucoside
Shisonin
Shisonin b

hmdb:HMDB30581 		secondary/obsolete/fantasy identifier