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HC3 : Summary
Code
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HC3
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One-letter code
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X
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Molecule name
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25-HYDROXYCHOLESTEROL
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Systematic names
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Formula
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C27 H46 O2
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Formal charge
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0
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Molecular weight
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402.653 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
OC(C)(C)CCCC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C |
SMILES
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CACTVS |
3.341 |
C[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
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IUPAC InChI | InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 |
IUPAC InChI key | INBGSXNNRGWLJU-ZHHJOTBYSA-N |
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wwPDB Information |
Atom count
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75 (29 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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2005-05-10
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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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