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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->2)-b-D-glucosyl] ester

PropertiesImage
MNX_IDMNXM116211 Image of MNXM116211
referencechebi:185948
formulaC46H74O20
global charge0
mol weight947.078
InChIKeySLKLMANSFWXKFP-HNENSFHCSA-N
InChIInChI=1S/C46H74O20/c1-18(19(2)41(60)66-44-40(37(57)34(54)30(17-49)64-44)65-43-39(59)36(56)33(53)29(16-48)63-43)12-27(50)20(3)24-8-9-25-23-7-6-21-13-22(61-42-38(58)35(55)32(52)28(15-47)62-42)14-31(51)46(21,5)26(23)10-11-45(24,25)4/h6,20,22-40,42-44,47-59H,7-17H2,1-5H3/b19-18-
SMILESC/C(CC(O)C(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C46H74O20/c1-18(19(2)41(60)66-44-40(37(57)34(54)30(17-49)64-44)65-43-39(59)36(56)33(53)29(16-48)63-43)12-27(50)20(3)24-8-9-25-23-7-6-21-13-22(61-42-38(58)35(55)32(52)28(15-47)62-42)14-31(51)46(21,5)26(23)10-11-45(24,25)4/h6,20,22-40,42-44,47-59H,7-17H2,1-5H3/b19-18-/t20?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?,45?,46? Image of MNXM116211
SMILES (mnx)[CH3:1]/[C:18]([CH2:12][CH:27]([CH:20]([CH3:3])[CH:24]1[CH2:8][CH2:9][CH:25]2[CH:23]3[CH2:7][CH:6]=[C:21]4[CH2:13][CH:22]([O:61][CH:42]5[CH:38]([OH:58])[CH:35]([OH:55])[CH:32]([OH:52])[CH:28]([CH2:15][OH:47])[O:62]5)[CH2:14][CH:31]([OH:51])[C:46]4([CH3:5])[CH:26]3[CH2:10][CH2:11][C:45]12[CH3:4])[OH:50])=[C:19](\[CH3:2])[C:41](=[O:60])[O:66][CH:44]1[CH:40]([O:65][CH:43]2[CH:39]([OH:59])[CH:36]([OH:56])[CH:33]([OH:53])[CH:29]([CH2:16][OH:48])[O:63]2)[CH:37]([OH:57])[CH:34]([OH:54])[CH:30]([CH2:17][OH:49])[O:64]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:185948
chebi:185948
SLKLMANSFWXKFP-HNENSFHCSA-N 		1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-b-D-glucosyl] ester
[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-5-hydroxy-6-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate
hmdb:HMDB0040399
SLKLMANSFWXKFP-HNENSFHCSA-N 		1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-b-D-glucosyl] ester
1a,3b,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-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->2)-b-D-glucosyl] ester
1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-b-D-glucosyl] ester
1alpha,3beta,22R-trihydroxyergosta-5,24E-dien-26-Oate 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-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->2)-b-D-glucosyl] ester
4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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

hmdb:HMDB40399 		secondary/obsolete/fantasy identifier