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Glucuronosyletoposide

PropertiesImage
MNX_IDMNXM731910 Image of MNXM731910
referencesabiorkM:13318
formulaC35H39O19
global charge-1
mol weight763.678
InChIKeyURCVASXWNJQAEH-KAYSAPKKSA-M
InChIInChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/t11?,15-,20?,21+,22-,23-,24-,25?,26+,27?,28+,30?,31-,34?,35+/m0/s1
SMILESCOC1=CC([C@@H]2C3=CC4=C(C=C3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/t11?,15-,20?,21+,22-,23-,24-,25?,26+,27?,28+,30?,31-,34?,35+/m0/s1 Image of MNXM731910
SMILES (mnx)[CH3:1][CH:11]1[O:46][CH2:9][CH:20]2[CH:30]([CH:25]([OH:38])[CH:27]([OH:40])[CH:34]([O:52][C@@H:28]3[C:14]4=[CH:7][C:17]5=[C:16]([CH:6]=[C:13]4[C@@H:21]([C:12]4=[CH:4][C:18]([O:44][CH3:2])=[C:29]([O:53][C@H:35]6[C@H:26]([OH:39])[C@@H:23]([OH:36])[C@H:24]([OH:37])[C@@H:31]([C:32](=[O:41])[OH:42])[O:54]6)[C:19]([O:45][CH3:3])=[CH:5]4)[C@@H:22]4[C@@H:15]3[CH2:8][O:47][C:33]4=[O:43])[O:48][CH2:10][O:49]5)[O:51]2)[O:50]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

sabiork.compound:13318
sabiorkM:13318
URCVASXWNJQAEH-KAYSAPKKSA-M
Glucuronosyletoposide
Etoposide glucuronide