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VD3 : Summary
Code
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VD3
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One-letter code
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X
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Molecule name
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(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI
DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL
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Synonyms
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VITAMIN D3
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Systematic names
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Formula
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C27 H44 O
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Formal charge
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0
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Molecular weight
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384.638 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(C)C)CCC12)\C(=C)CC3 |
SMILES
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CACTVS |
3.341 |
CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C\C=C3/C[C@@H](O)CCC3=C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C |
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IUPAC InChI | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/t21-,24+,25-,26+,27-/m1/s1 |
IUPAC InChI key | QYSXJUFSXHHAJI-RWDMXNMGSA-N |
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wwPDB Information |
Atom count
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72 (28 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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2006-06-15
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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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