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BKC : Summary
Code
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BKC
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One-letter code
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X
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Molecule name
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Bongkrekic acid
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Synonyms
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Bongkrek acid
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Systematic names
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Formula
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C28 H38 O7
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Formal charge
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0
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Molecular weight
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486.597 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CO[CH](CC=CC=CCCC=CC[CH](C)C=CC(CC(O)=O)=CC(O)=O)C(C)=CC=C(C)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(CC=CCCC=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(CC(O)=O)=C\C(O)=O)\C(C)=C/C=C(\C)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@@H](C/C=C/CC/C=C/C=C\C[C@H](/C(=C\C=C(/C)\C(=O)O)/C)OC)/C=C/C(=C\C(=O)O)/CC(=O)O |
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IUPAC InChI | InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1 |
IUPAC InChI key | SHCXABJSXUACKU-WUTQZGRKSA-N |
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wwPDB Information |
Atom count
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73 (35 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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2018-04-17
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Last modified at
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2021-03-01
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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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