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Myricanene B 5-[arabinosyl-(1->6)-glucoside]

PropertiesImage
MNX_IDMNXM128271 Image of MNXM128271
referencechebi:186120
formulaC32H42O13
global charge0
mol weight634.675
InChIKeyCKGPMQKYPJTHRX-GQCTYLIASA-N
InChIInChI=1S/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h4,6,10-13,21-27,31-39H,3,5,7-9,14-15H2,1-2H3/b6-4+
SMILESCOC1=C(OC)C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)=C2C=C1C1=CC(=CC=C1O)C/C=C/CCCC2
MNX internals
InChI (mnx)InChI=1/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h4,6,10-13,21-27,31-39H,3,5,7-9,14-15H2,1-2H3/b6-4+/t21?,22?,23?,24?,25?,26?,27?,31?,32? Image of MNXM128271
SMILES (mnx)[CH3:1][O:40][C:29]1=[C:30]([O:41][CH3:2])[C:28]([O:45][CH:32]2[CH:27]([OH:39])[CH:25]([OH:37])[CH:24]([OH:36])[CH:22]([CH2:15][O:42][CH:31]3[CH:26]([OH:38])[CH:23]([OH:35])[CH:21]([CH2:14][OH:33])[O:43]3)[O:44]2)=[C:17]2[CH2:9][CH2:7][CH2:5][CH2:3]/[CH:4]=[CH:6]/[CH2:8][C:16]3=[CH:10][CH:11]=[C:20]([OH:34])[C:18](=[CH:12]3)[C:19]1=[CH:13]2
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:186120
chebi:186120
CKGPMQKYPJTHRX-GQCTYLIASA-N 		Myricanene B 5-[arabinosyl-(1->6)-glucoside]
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(11E)-17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl]oxy]oxane-3,4,5-triol
hmdb:HMDB0039348
CKGPMQKYPJTHRX-GQCTYLIASA-N 		Myricanene B 5-[arabinosyl-(1->6)-glucoside]
2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(11E)-17-hydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaen-5-yl]oxy}oxane-3,4,5-triol

hmdb:HMDB39348 		secondary/obsolete/fantasy identifier