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3-Methylellagic acid 8-(2-acetylrhamnoside)

PropertiesImage
MNX_IDMNXM117556 Image of MNXM117556
referencechebi:168439
formulaC23H20O13
global charge0
mol weight504.4
InChIKeyXOBMJVRDRZBSBR-UHFFFAOYSA-N
InChIInChI=1S/C23H20O13/c1-6-14(27)15(28)20(33-7(2)24)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3
SMILESCOC1=C2OC(=O)C3=C4C(=C(OC5OC(C)C(O)C(O)C5OC(C)=O)C(O)=C3)OC(=O)C(=C24)C=C1O
MNX internals
InChI (mnx)InChI=1/C23H20O13/c1-6-14(27)15(28)20(33-7(2)24)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3/t6?,14?,15?,20?,23? Image of MNXM117556
SMILES (mnx)[CH3:1][CH:6]1[CH:14]([OH:27])[CH:15]([OH:28])[CH:20]([O:33][C:7]([CH3:2])=[O:24])[CH:23]([O:36][C:17]2=[C:19]3[C:13]4=[C:9]([CH:5]=[C:11]2[OH:26])[C:21](=[O:29])[O:34][C:18]2=[C:12]4[C:8](=[CH:4][C:10]([OH:25])=[C:16]2[O:31][CH3:3])[C:22](=[O:30])[O:35]3)[O:32]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:168439
chebi:168439
XOBMJVRDRZBSBR-UHFFFAOYSA-N 		3-Methylellagic acid 8-(2-acetylrhamnoside)
[2-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
hmdb:HMDB0037080
XOBMJVRDRZBSBR-UHFFFAOYSA-N 		3-Methylellagic acid 8-(2-acetylrhamnoside)
2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl acetate
2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl acetic acid
3-Methylellagate 8-(2-acetylrhamnoside)

hmdb:HMDB37080 		secondary/obsolete/fantasy identifier