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1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester

PropertiesImage
MNX_IDMNXM116213 Image of MNXM116213
referencehmdb:HMDB0040401
formulaC54H86O26
global charge0
mol weight1151.256
InChIKeyTWYKVNVZQJGURA-MRCUWXFGSA-N
InChIInChI=1S/C54H86O26/c1-20(13-30(59)22(3)27-9-10-28-26-8-7-24-14-25(73-49-43(68)39(64)36(61)31(16-55)74-49)15-35(60)54(24,6)29(26)11-12-53(27,28)5)21(2)48(71)80-52-47(41(66)38(63)34(77-52)19-72-23(4)58)79-51-45(70)42(67)46(33(18-57)76-51)78-50-44(69)40(65)37(62)32(17-56)75-50/h7,22,25-47,49-52,55-57,59-70H,8-19H2,1-6H3/b21-20-
SMILESCC(=O)OCC1OC(OC(=O)/C(C)=C(/C)CC(O)C(C)C2CCC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C54H86O26/c1-20(13-30(59)22(3)27-9-10-28-26-8-7-24-14-25(73-49-43(68)39(64)36(61)31(16-55)74-49)15-35(60)54(24,6)29(26)11-12-53(27,28)5)21(2)48(71)80-52-47(41(66)38(63)34(77-52)19-72-23(4)58)79-51-45(70)42(67)46(33(18-57)76-51)78-50-44(69)40(65)37(62)32(17-56)75-50/h7,22,25-47,49-52,55-57,59-70H,8-19H2,1-6H3/b21-20-/t22?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52?,53?,54? Image of MNXM116213
SMILES (mnx)[CH3:1]/[C:20]([CH2:13][CH:30]([CH:22]([CH3:3])[CH:27]1[CH2:9][CH2:10][CH:28]2[CH:26]3[CH2:8][CH:7]=[C:24]4[CH2:14][CH:25]([O:73][CH:49]5[CH:43]([OH:68])[CH:39]([OH:64])[CH:36]([OH:61])[CH:31]([CH2:16][OH:55])[O:74]5)[CH2:15][CH:35]([OH:60])[C:54]4([CH3:6])[CH:29]3[CH2:11][CH2:12][C:53]12[CH3:5])[OH:59])=[C:21](\[CH3:2])[C:48](=[O:71])[O:80][CH:52]1[CH:47]([O:79][CH:51]2[CH:45]([OH:70])[CH:42]([OH:67])[CH:46]([O:78][CH:50]3[CH:44]([OH:69])[CH:40]([OH:65])[CH:37]([OH:62])[CH:32]([CH2:17][OH:56])[O:75]3)[CH:33]([CH2:18][OH:57])[O:76]2)[CH:41]([OH:66])[CH:38]([OH:63])[CH:34]([CH2:19][O:72][C:23]([CH3:4])=[O:58])[O:77]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
hmdb:HMDB0040401
TWYKVNVZQJGURA-MRCUWXFGSA-N 		1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
1alpha,3beta,22R-trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
1alpha,3beta,22R-trihydroxyergosta-5,24E-dien-26-Oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
2-Hydroxy-2-(4-tolyl)propanoic acid
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2-Hydroxy-2-p-tolyl-propionic acid
6-[(Acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoic acid
6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate
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hmdb:HMDB40401 		secondary/obsolete/fantasy identifier