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27J : Summary
Code
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27J
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One-letter code
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X
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Molecule name
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alpha-zearalanol
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Systematic names
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Formula
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C18 H26 O5
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Formal charge
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0
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Molecular weight
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322.396 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1OC(CCCC(O)CCCCCc2cc(O)cc(O)c12)C |
SMILES
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CACTVS |
3.385 |
C[CH]1CCC[CH](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1CCCC(CCCCCc2cc(cc(c2C(=O)O1)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@H]1CCC[C@@H](CCCCCc2cc(cc(c2C(=O)O1)O)O)O |
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IUPAC InChI | InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 |
IUPAC InChI key | DWTTZBARDOXEAM-GXTWGEPZSA-N |
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wwPDB Information |
Atom count
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49 (23 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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2013-09-05
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Last modified at
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2021-03-13
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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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