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E4H : Summary
Code
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E4H
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One-letter code
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X
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Molecule name
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(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
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Systematic names
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Formula
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C17 H28 O4
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Formal charge
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0
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Molecular weight
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296.402 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1OC(C(C=CC(=O)C(CC(C)C(O)C1C)C)C)CC |
SMILES
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CACTVS |
3.341 |
CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)C[CH](C)C(=O)C=C[CH]1C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)O)C)C)C |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[C@@H]1[C@@H](\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C |
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IUPAC InChI | InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1 |
IUPAC InChI key | NZUJVBSYQXETNF-PQWITYJESA-N |
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wwPDB Information |
Atom count
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49 (21 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2006-06-29
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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