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Albireodelphin

MNXM5119 is deprecated and here replaced by MNXM1368867
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368867 Image of MNXM1368867
referencechebi:80469
formulaC42H47O25
global charge1
mol weight951.813
InChIKeyBIBNUKILYWNEFA-XQCSBWSISA-O
InChIInChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/p+1/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1
SMILESO=C(/C=C/C1=CC(O)=C(O)C=C1)OC[C@H]1O[C@@H](OC2=C3C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(O)=C(O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4)=[O+]C3=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 Image of MNXM1368867
SMILES (mnx)[CH:1]1=[CH:3][C:18]([OH:46])=[C:19]([OH:47])[CH:5]=[C:14]1[CH:2]=[CH:4][C:28](=[O:49])[O:60][CH2:13][C@@H:27]1[C@@H:32]([OH:53])[C@H:35]([OH:56])[C@@H:38]([OH:59])[C@H:40]([O:62][C:22]2=[CH:9][C:16]([OH:45])=[CH:8][C:21]3=[C:17]2[CH:10]=[C:24]([O:64][C@H:42]2[C@H:37]([OH:58])[C@@H:34]([OH:55])[C@H:31]([OH:52])[C@@H:26]([CH2:12][OH:44])[O:66]2)[C:39]([C:15]2=[CH:6][C:20]([OH:48])=[C:29]([O-:50])[C:23]([O:63][C@H:41]4[C@H:36]([OH:57])[C@@H:33]([OH:54])[C@H:30]([OH:51])[C@@H:25]([CH2:11][OH:43])[O:65]4)=[CH:7]2)=[O+:61]3)[O:67]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:80469
chebi:80469
BIBNUKILYWNEFA-XQCSBWSISA-O 		Albireodelphin

kegg.compound:C16354
keggC:C16354
BIBNUKILYWNEFA-XQCSBWSISA-O 		Albireodelphin
Delphinidin 3,3'-diglucoside 5-(6-caffeoyl)glucoside

lipidmaps:LMPK12010315
lipidmapsM:LMPK12010315
BIBNUKILYWNEFA-XQCSBWSISA-O 		Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside)
3,5,7,3',4',5'-Hexahydroxyflavylium 3,3'-di-glucoside-5-(6-caffeoylglucoside)

metacyc.compound:CPD-7963
metacycM:CPD-7963
BIBNUKILYWNEFA-XQCSBWSISA-N 		delphinidin 3-O-glucosyl-5-O-(caffeoylglucoside-3'-O-glucoside)

keggC:M_C16354 		secondary/obsolete/fantasy identifier