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IU5 : Summary
Code 
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IU5
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One-letter code 
|
X
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Molecule name 
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ISO-URSODEOXYCHOLIC ACID
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Systematic names 
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Formula 
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C24 H40 O4
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Formal charge 
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0
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Molecular weight 
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392.572 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C |
SMILES
|
CACTVS |
3.341 |
C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C |
Canonical SMILES
|
CACTVS |
3.341 |
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C |
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IUPAC InChI  | InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 |
IUPAC InChI key  | RUDATBOHQWOJDD-DNMBCGTGSA-N |
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wwPDB Information |
Atom count 
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68 (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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1999-11-10
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Last modified at 
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2011-06-04
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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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