| Properties | Image |
|---|
| MNX_ID | MNXM744674 |
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| reference | biggM:cvm23gluc |
| formula | C31H39FNNaO12 |
| global charge | 0 |
| mol weight | 659.636 |
| InChIKey | UISSDPNJGMXQCX-RRABGKBLSA-M |
| InChI | InChI=1S/C31H40FNO12.Na/c1-14(2)23-19(10-9-18(34)11-21(35)29(39)40)22(16-5-7-17(32)8-6-16)20(13-43-4)24(33-23)15(3)12-44-31-27(38)25(36)26(37)28(45-31)30(41)42;/h5-10,14-15,18,21,25-28,31,34-38H,11-13H2,1-4H3,(H,39,40)(H,41,42);/q;+1/p-1/b10-9+; |
| SMILES | COCC1=C(C2=CC=C(F)C=C2)C(/C=C/C(O)CC(O)C(=O)O[Na])=C(C(C)C)N=C1C(C)COC1OC(C(=O)O)C(O)C(O)C1O |
MNX internals
| InChI (mnx) | InChI=1/C31H40FNO12.Na/c1-14(2)23-19(10-9-18(34)11-21(35)29(39)40)22(16-5-7-17(32)8-6-16)20(13-43-4)24(33-23)15(3)12-44-31-27(38)25(36)26(37)28(45-31)30(41)42;/h5-10,14-15,18,21,25-28,31,34-38H,11-13H2,1-4H3,(H,39,40)(H,41,42);/q;+1/b10-9+;/t15?,18?,21?,25?,26?,27?,28?,31?; |
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| SMILES (mnx) | [CH3:1][CH:14]([CH3:2])[C:23]1=[N:33][C:24]([CH:15]([CH3:3])[CH2:12][O:44][CH:31]2[CH:27]([OH:38])[CH:25]([OH:36])[CH:26]([OH:37])[CH:28]([C:30](=[O:41])[OH:42])[O:45]2)=[C:20]([CH2:13][O:43][CH3:4])[C:22]([C:16]2=[CH:6][CH:8]=[C:17]([F:32])[CH:7]=[CH:5]2)=[C:19]1/[CH:10]=[CH:9]/[CH:18]([CH2:11][CH:21]([C:29](=[O:39])[OH:40])[OH:35])[OH:34].[Na+:46] |
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