|
J9P : Summary
Code
|
J9P
|
One-letter code
|
X
|
Molecule name
|
(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
|
Systematic names
|
|
Formula
|
C21 H36 O5
|
Formal charge
|
0
|
Molecular weight
|
368.508 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
CCCCC(C\C=C\C1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O |
SMILES
|
CACTVS |
3.385 |
CCCC[C](C)(O)CC=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O |
Canonical SMILES
|
CACTVS |
3.385 |
CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O |
|
IUPAC InChI | InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1 |
IUPAC InChI key | CNWGPXZGIIOYDL-AGRNYGATSA-N |
|
wwPDB Information |
Atom count
|
62 (26 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2018-08-27
|
Last modified at
|
2018-11-30
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|