ERG

ERGOSTEROL

Created:	1999-07-08
Last modified:	2011-06-04

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33 entries where ERG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	8
Bond Count	76
Aromatic Bond Count	0

2D diagram of ERG

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Chemical Component Summary
Name	ERGOSTEROL
Systematic Name (OpenEye OEToolkits)	(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula	C₂₈ H₄₄ O
Molecular Weight	396.648
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC4CCC3(C(=CC=C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C4)C
SMILES	CACTVS	3.341	CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C3=CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
Canonical SMILES	CACTVS	3.341	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI	InChI	1.03	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
InChIKey	InChI	1.03	DNVPQKQSNYMLRS-APGDWVJJSA-N

Drug Info: DrugBank

DrugBank ID	DB04038
Name	Ergosterol
Groups	approved experimental
Description	A steroid of interest both because its biosynthesis in FUNGI is a target of ANTIFUNGAL AGENTS, notably AZOLES, and because when it is present in SKIN of animals, ULTRAVIOLET RAYS break a bond to result in ERGOCALCIFEROL.
Synonyms	Provitamin D2 (22E,24S)-24-methylcholesta-5,7,22-trien-3β-ol Ergosterol
Brand Names	Zoo Chews Plus Iron
Categories	Cholestanes Cholestenes Diet, Food, and Nutrition Food Fused-Ring Compounds Micronutrients Physiological Phenomena Provitamins Steroids Vitamins
CAS number	57-87-4

Related Resource References

Resource Name	Reference
PubChem	444679
ChEMBL	CHEMBL1232562
ChEBI	CHEBI:16933

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.