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8MO : Summary
Code
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8MO
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One-letter code
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X
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Molecule name
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METHOXSALEN
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Synonyms
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9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE
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Systematic names
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Formula
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C12 H8 O4
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Formal charge
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0
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Molecular weight
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216.19 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C3Oc2c(OC)c1occc1cc2C=C3 |
SMILES
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CACTVS |
3.341 |
COc1c2occc2cc3C=CC(=O)Oc13 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1c2c(cco2)cc3c1OC(=O)C=C3 |
Canonical SMILES
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CACTVS |
3.341 |
COc1c2occc2cc3C=CC(=O)Oc13 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1c2c(cco2)cc3c1OC(=O)C=C3 |
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IUPAC InChI | InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 |
IUPAC InChI key | QXKHYNVANLEOEG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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24 (16 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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2005-03-09
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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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