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Melongoside P

PropertiesImage
MNX_IDMNXM127795 Image of MNXM127795
referencechebi:230099
formulaC51H86O23
global charge0
mol weight1067.226
InChIKeyCEWQEUNTBORADC-UHFFFAOYSA-N
InChIInChI=1S/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3
SMILESCC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(C)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51? Image of MNXM127795
SMILES (mnx)[CH3:1][CH:20]([CH2:8][CH2:13][C:51]1([OH:65])[CH:21]([CH3:2])[CH:32]2[CH:28]([CH2:15][CH:27]3[CH:25]4[CH2:7][CH2:6][CH:23]5[CH2:14][CH:24]([O:68][CH:48]6[CH:44]([O:73][CH:47]7[CH:42]([OH:64])[CH:39]([OH:61])[CH:35]([OH:57])[CH:30]([CH2:17][OH:53])[O:70]7)[CH:43]([O:72][CH:46]7[CH:41]([OH:63])[CH:37]([OH:59])[CH:33]([OH:55])[CH:22]([CH3:3])[O:67]7)[CH:36]([OH:58])[CH:31]([CH2:18][OH:54])[O:71]6)[CH2:9][CH2:11][C:49]5([CH3:4])[CH:26]4[CH2:10][CH2:12][C:50]32[CH3:5])[O:74]1)[CH2:19][O:66][CH:45]1[CH:40]([OH:62])[CH:38]([OH:60])[CH:34]([OH:56])[CH:29]([CH2:16][OH:52])[O:69]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:230099
chebi:230099
CEWQEUNTBORADC-UHFFFAOYSA-N 		Melongoside P
2-[3-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
hmdb:HMDB0030050
CEWQEUNTBORADC-UHFFFAOYSA-N 		Melongoside P
2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

hmdb:HMDB30050 		secondary/obsolete/fantasy identifier