| Properties | Image |
|---|
| MNX_ID | MNXM114691 |
 |
| reference | metacycM:CPD-14983 |
| formula | C40H34O16 |
| global charge | 0 |
| mol weight | 770.696 |
| InChIKey | XPIXCPCSKJDZLU-HRYAKSFCSA-N |
| InChI | InChI=1S/C40H34O16/c1-51-28-16-21(4-13-26(28)44)6-14-31(46)52-19-30-34(48)38(55-32(47)15-5-20-2-9-23(41)10-3-20)36(50)40(54-30)56-39-35(49)33-27(45)17-25(43)18-29(33)53-37(39)22-7-11-24(42)12-8-22/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/b14-6+,15-5+/t30-,34-,36-,38+,40+/m1/s1 |
| SMILES | COC1=C(O)C=CC(/C=C/C(=O)OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H]2O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C40H34O16/c1-51-28-16-21(4-13-26(28)44)6-14-31(46)52-19-30-34(48)38(55-32(47)15-5-20-2-9-23(41)10-3-20)36(50)40(54-30)56-39-35(49)33-27(45)17-25(43)18-29(33)53-37(39)22-7-11-24(42)12-8-22/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/b14-6+,15-5+/t30-,34-,36-,38+,40+/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:51][C:28]1=[C:26]([OH:44])[CH:13]=[CH:4][C:21](/[CH:6]=[CH:14]/[C:31](=[O:46])[O:52][CH2:19][C@@H:30]2[C@@H:34]([OH:48])[C@H:38]([O:55][C:32](/[CH:15]=[CH:5]/[C:20]3=[CH:3][CH:10]=[C:23]([OH:41])[CH:9]=[CH:2]3)=[O:47])[C@@H:36]([OH:50])[C@H:40]([O:56][C:39]3=[C:37]([C:22]4=[CH:8][CH:12]=[C:24]([OH:42])[CH:11]=[CH:7]4)[O:53][C:29]4=[CH:18][C:25]([OH:43])=[CH:17][C:27]([OH:45])=[C:33]4[C:35]3=[O:49])[O:54]2)=[CH:16]1 |
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