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ECH : Summary
Code
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ECH
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One-letter code
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X
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Molecule name
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beta,beta-caroten-4-one
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Synonyms
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echinenone
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Systematic names
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Formula
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C40 H54 O
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Formal charge
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0
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Molecular weight
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550.856 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C)C)C)C(C)(C)CC2)C |
SMILES
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CACTVS |
3.370 |
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C |
Canonical SMILES
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CACTVS |
3.370 |
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C |
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IUPAC InChI | InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ |
IUPAC InChI key | QXNWZXMBUKUYMD-QQGJMDNJSA-N |
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wwPDB Information |
Atom count
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95 (41 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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2010-04-07
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Last modified at
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2020-06-17
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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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