| Properties | Image |
|---|
| MNX_ID | MNXM1368811 |
 |
| reference | hmdb:HMDB0041155 |
| formula | C48H57O28 |
| global charge | 1 |
| mol weight | 1081.956 |
| InChIKey | JSIMVXMJRFINRS-FPYGCLRLSA-O |
| InChI | InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/p+1/b8-3+ |
| SMILES | O=C(/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)OCC1OC(OC2=CC3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[O+]=C2C2=CC(O)=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O |
MNX internals
| InChI (mnx) | InChI=1/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/b8-3+/t27?,28?,29?,30?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,44?,45?,46?,47?,48? |
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| SMILES (mnx) | [CH:1]1=[CH:5][C:20]([O:68][CH:45]2[CH:40]([OH:64])[CH:36]([OH:60])[CH:32]([OH:56])[CH:27]([CH2:13][OH:49])[O:72]2)=[CH:6][CH:2]=[C:17]1/[CH:3]=[CH:8]/[C:31](=[O:55])[O:67][CH2:16][CH:30]1[CH:35]([OH:59])[CH:39]([OH:63])[CH:44]([O:76][CH:47]2[CH:42]([OH:66])[CH:38]([OH:62])[CH:34]([OH:58])[CH:29]([CH2:15][OH:51])[O:74]2)[CH:48]([O:71][C:26]2=[CH:12][C:21]3=[C:24]([CH:10]=[C:19]([OH:52])[CH:11]=[C:25]3[O:70][CH:46]3[CH:41]([OH:65])[CH:37]([OH:61])[CH:33]([OH:57])[CH:28]([CH2:14][OH:50])[O:73]3)[O+:69]=[C:43]2[C:18]2=[CH:9][C:23]([O-:54])=[C:22]([OH:53])[CH:7]=[CH:4]2)[O:75]1 |
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