![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
JDF : Summary
Code ![](/pdbe/static/images/help.png)
|
JDF
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
steviol-19-o-glucoside
|
Systematic names ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Formula ![](/pdbe/static/images/help.png)
|
C26 H40 O8
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
480.591 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](O)(CC[CH]23)C4)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](O)(CC[C@@H]23)C4)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,17(25)6-10-26(14,32)13-25)7-4-8-24(16,3)22(31)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30,32H,1,4-13H2,2-3H3/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OQPOFZJZPYRNFF-CULFPKEHSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
74 (34 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2021-05-21
|
Last modified at ![](/pdbe/static/images/help.png)
|
2021-12-03
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|