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AzI

PropertiesImage
MNX_IDMNXM119580 Image of MNXM119580
referencehmdb:HMDB0031775
formulaC48H74O18
global charge0
mol weight939.102
InChIKeyXLEIKFRILRTCIS-UHFFFAOYSA-N
InChIInChI=1S/C48H74O18/c1-22-33(53)25(52)16-32(61-22)64-31-18-43(2,3)17-24-23-8-9-29-44(4)12-11-30(45(5,21-51)28(44)10-13-47(29,7)46(23,6)14-15-48(24,31)42(59)60)65-41-39(37(57)35(55)27(20-50)63-41)66-40-38(58)36(56)34(54)26(19-49)62-40/h8,24,26-32,34-41,49-51,53-58H,9-21H2,1-7H3,(H,59,60)
SMILESCC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C(=O)O)O1
MNX internals
InChI (mnx)InChI=1/C48H74O18/c1-22-33(53)25(52)16-32(61-22)64-31-18-43(2,3)17-24-23-8-9-29-44(4)12-11-30(45(5,21-51)28(44)10-13-47(29,7)46(23,6)14-15-48(24,31)42(59)60)65-41-39(37(57)35(55)27(20-50)63-41)66-40-38(58)36(56)34(54)26(19-49)62-40/h8,24,26-32,34-41,49-51,53-58H,9-21H2,1-7H3,(H,59,60)/t24?,26?,27?,28?,29?,30?,31?,32?,34?,35?,36?,37?,38?,39?,40?,41?,44?,45?,46?,47?,48? Image of MNXM119580
SMILES (mnx)[CH3:1][C:22]1=[C:33]([OH:53])[C:25](=[O:52])[CH2:16][CH:32]([O:64][CH:31]2[CH2:18][C:43]([CH3:2])([CH3:3])[CH2:17][CH:24]3[C:23]4=[CH:8][CH2:9][CH:29]5[C:44]6([CH3:4])[CH2:12][CH2:11][CH:30]([O:65][CH:41]7[CH:39]([O:66][CH:40]8[CH:38]([OH:58])[CH:36]([OH:56])[CH:34]([OH:54])[CH:26]([CH2:19][OH:49])[O:62]8)[CH:37]([OH:57])[CH:35]([OH:55])[CH:27]([CH2:20][OH:50])[O:63]7)[C:45]([CH3:5])([CH2:21][OH:51])[CH:28]6[CH2:10][CH2:13][C:47]5([CH3:7])[C:46]4([CH3:6])[CH2:14][CH2:15][C:48]32[C:42](=[O:59])[OH:60])[O:61]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:HMDB0031775
XLEIKFRILRTCIS-UHFFFAOYSA-N 		AzI
10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Az I

hmdb:HMDB31775 		secondary/obsolete/fantasy identifier