Search MNXref
 Feedback

Margaritene

MNXM102325 is deprecated and here replaced by MNXM1363468
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1363468 Image of MNXM1363468
referencechebi:176170
formulaC28H32O14
global charge0
mol weight592.55
InChIKeyAOXGLIJSZLOQNZ-LMBVBGOFSA-N
InChIInChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3/t10?,17?,20-,21+,22-,23-,24?,26-,27?,28-/m0/s1
SMILESCOC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C([C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)=C3O2)C=C1
MNX internals
InChI (mnx)InChI=1/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3/t10?,17?,20-,21+,22-,23-,24?,26-,27?,28-/m0/s1 Image of MNXM1363468
SMILES (mnx)[CH3:1][CH:10]1[C@H:20]([OH:33])[C@H:22]([OH:35])[CH:24]([OH:37])[C@H:28]([O:42][CH:27]2[C@@H:23]([OH:36])[C@H:21]([OH:34])[CH:17]([CH2:9][OH:29])[O:41][C@H:26]2[C:19]2=[C:14]([OH:31])[CH:7]=[C:13]([OH:30])[C:18]3=[C:25]2[O:40][C:16]([C:11]2=[CH:4][CH:6]=[C:12]([O:38][CH3:2])[CH:5]=[CH:3]2)=[CH:8][C:15]3=[O:32])[O:39]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:176170
chebi:176170
AOXGLIJSZLOQNZ-LMBVBGOFSA-N 		Margaritene
8-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one