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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)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester

PropertiesImage
MNX_IDMNXM116212 Image of MNXM116212
referencehmdb:HMDB0040402
formulaC56H88O27
global charge0
mol weight1193.293
InChIKeyHVFSJXUIRWUHRG-DQRAZIAOSA-N
InChIInChI=1S/C56H88O27/c1-21(14-32(61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6)22(2)50(73)83-54-49(43(68)40(65)35(79-54)19-74-24(4)59)82-53-47(72)44(69)48(36(80-53)20-75-25(5)60)81-52-46(71)42(67)39(64)34(18-58)78-52/h8,23,27-49,51-54,57-58,61-72H,9-20H2,1-7H3/b22-21-
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(COC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
MNX internals
InChI (mnx)InChI=1/C56H88O27/c1-21(14-32(61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6)22(2)50(73)83-54-49(43(68)40(65)35(79-54)19-74-24(4)59)82-53-47(72)44(69)48(36(80-53)20-75-25(5)60)81-52-46(71)42(67)39(64)34(18-58)78-52/h8,23,27-49,51-54,57-58,61-72H,9-20H2,1-7H3/b22-21-/t23?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,51?,52?,53?,54?,55?,56? Image of MNXM116212
SMILES (mnx)[CH3:1]/[C:21]([CH2:14][CH:32]([CH:23]([CH3:3])[CH:29]1[CH2:10][CH2:11][CH:30]2[CH:28]3[CH2:9][CH:8]=[C:26]4[CH2:15][CH:27]([O:76][CH:51]5[CH:45]([OH:70])[CH:41]([OH:66])[CH:38]([OH:63])[CH:33]([CH2:17][OH:57])[O:77]5)[CH2:16][CH:37]([OH:62])[C:56]4([CH3:7])[CH:31]3[CH2:12][CH2:13][C:55]12[CH3:6])[OH:61])=[C:22](\[CH3:2])[C:50](=[O:73])[O:83][CH:54]1[CH:49]([O:82][CH:53]2[CH:47]([OH:72])[CH:44]([OH:69])[CH:48]([O:81][CH:52]3[CH:46]([OH:71])[CH:42]([OH:67])[CH:39]([OH:64])[CH:34]([CH2:18][OH:58])[O:78]3)[CH:36]([CH2:20][O:75][C:25]([CH3:5])=[O:60])[O:80]2)[CH:43]([OH:68])[CH:40]([OH:65])[CH:35]([CH2:19][O:74][C:24]([CH3:4])=[O:59])[O:79]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:HMDB0040402
HVFSJXUIRWUHRG-DQRAZIAOSA-N 		1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-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)-6-acetyl-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)-6-acetyl-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)-6-acetyl-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)-6-acetyl-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)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester
6-[(Acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-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-({6-[(acetyloxy)methyl]-3,4-dihydroxy-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

hmdb:HMDB40402 		secondary/obsolete/fantasy identifier