HCR

7-HYDROXYCHOLESTEROL

Created:	2005-05-09
Last modified:	2021-03-13

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1 entries where HCR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	9
Bond Count	78
Aromatic Bond Count	0

2D diagram of HCR

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Chemical Component Summary
Name	7-HYDROXYCHOLESTEROL
Synonyms	(3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL
Systematic Name (OpenEye OEToolkits)	(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Formula	C₂₇ H₄₆ O₂
Molecular Weight	402.653
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC3C=C4C(C2C3C1C(C(C(C)CCCC(C)C)CC1)(C)CC2)(CCC(O)C4)C
SMILES	CACTVS	3.385	CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
Canonical SMILES	CACTVS	3.385	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI	InChI	1.03	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1
InChIKey	InChI	1.03	OYXZMSRRJOYLLO-KGZHIOMZSA-N

Drug Info: DrugBank

DrugBank ID	DB04706
Name	7beta-hydroxycholesterol
Groups	experimental
Synonyms	(3β,7β)-cholest-5-ene-3,7-diol 7beta-hydroxycholesterol 7β-hydroxycholesterol
Categories	Cholestanes Cholestenes Fused-Ring Compounds Lipids Membrane Lipids Oxysterols Steroids Sterols
CAS number	566-27-8

Related Resource References

Resource Name	Reference
Pharos	CHEMBL497834
PubChem	473141
ChEMBL	CHEMBL497834
ChEBI	CHEBI:42989

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.