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7OT : Summary
Code
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7OT
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One-letter code
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X
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Molecule name
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SPHEROIDENE
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Systematic names
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Formula
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C41 H60 O
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Formal charge
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0
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Molecular weight
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568.914 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C)C |
Canonical SMILES
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CACTVS |
3.385 |
COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)OC)/C)/C)/C)C |
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IUPAC InChI | InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ |
IUPAC InChI key | FJOCMTHZSURUFA-AXYGSFPTSA-N |
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wwPDB Information |
Atom count
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102 (42 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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Yes
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Standard parent
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SPO
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Defined at
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2021-08-13
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Last modified at
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2021-11-19
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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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