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AzIV

PropertiesImage
MNX_IDMNXM119588 Image of MNXM119588
referencehmdb:HMDB0034545
formulaC54H84O22
global charge0
mol weight1085.244
InChIKeyYLBMNMLHAAOXAL-UHFFFAOYSA-N
InChIInChI=1S/C54H84O22/c1-23-34(59)26(58)17-33(69-23)72-32-19-49(2,3)18-25-24-9-10-30-51(5)13-12-31(52(6,22-57)29(51)11-14-54(30,8)53(24,7)16-15-50(25,32)4)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(21-56)71-47)75-46-41(66)37(62)35(60)27(20-55)70-46/h9,25,27-33,35-44,46-48,55-57,59-66H,10-22H2,1-8H3,(H,67,68)
SMILESCC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1
MNX internals
InChI (mnx)InChI=1/C54H84O22/c1-23-34(59)26(58)17-33(69-23)72-32-19-49(2,3)18-25-24-9-10-30-51(5)13-12-31(52(6,22-57)29(51)11-14-54(30,8)53(24,7)16-15-50(25,32)4)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(21-56)71-47)75-46-41(66)37(62)35(60)27(20-55)70-46/h9,25,27-33,35-44,46-48,55-57,59-66H,10-22H2,1-8H3,(H,67,68)/t25?,27?,28?,29?,30?,31?,32?,33?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,46?,47?,48?,50?,51?,52?,53?,54? Image of MNXM119588
SMILES (mnx)[CH3:1][C:23]1=[C:34]([OH:59])[C:26](=[O:58])[CH2:17][CH:33]([O:72][CH:32]2[CH2:19][C:49]([CH3:2])([CH3:3])[CH2:18][CH:25]3[C:24]4=[CH:9][CH2:10][CH:30]5[C:51]6([CH3:5])[CH2:13][CH2:12][CH:31]([O:73][CH:48]7[CH:44]([O:76][CH:47]8[CH:43]([O:75][CH:46]9[CH:41]([OH:66])[CH:37]([OH:62])[CH:35]([OH:60])[CH:27]([CH2:20][OH:55])[O:70]9)[CH:38]([OH:63])[CH:36]([OH:61])[CH:28]([CH2:21][OH:56])[O:71]8)[CH:40]([OH:65])[CH:39]([OH:64])[CH:42]([C:45](=[O:67])[OH:68])[O:74]7)[C:52]([CH3:6])([CH2:22][OH:57])[CH:29]6[CH2:11][CH2:14][C:54]5([CH3:8])[C:53]4([CH3:7])[CH2:16][CH2:15][C:50]32[CH3:4])[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
hmdb:HMDB0034545
YLBMNMLHAAOXAL-UHFFFAOYSA-N 		AzIV
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxane-2-carboxylic acid
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylate
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylic acid

hmdb:HMDB34545 		secondary/obsolete/fantasy identifier