equilenin (CHEBI:34739)

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CHEBI:34739 - equilenin

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ChEBI Name	equilenin

ChEBI ID	CHEBI:34739

Definition	A 3-hydroxy steroid that is estrone which carries two double bonds at positions 6 and 8. It is found in the urine of pregnant mare's and extensively used for estrogen replacement therapy in postmenopausal women.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:42458

Supplier Information	ChemicalBook:CB2262877, eMolecules:537156

Download	Molfile XML SDF

more structures >>

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Marvin 09130718193D

38 41 0 0 0 0 999 V2000

0.1930 0.1260 -4.3730 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.9710 0.0940 -3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.9270 -0.0510 -2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0

0.3240 -0.1590 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0

1.5050 -0.1230 -2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0

1.4300 0.0160 -3.7290 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.1050 -0.0910 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.0160 -0.2470 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.7830 -0.3600 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0

0.3860 -0.2960 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.7370 -0.5830 1.9640 C 0 0 1 0 0 0 0 0 0 0 0 0

0.5430 0.1140 2.4950 C 0 0 2 0 0 0 0 0 0 0 0 0

1.7130 -0.6590 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0

1.7520 -0.3600 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.8320 0.0770 2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.1720 0.1510 4.2100 C 0 0 0 0 0 0 0 0 0 0 0 0

0.3540 0.0940 3.9820 C 0 0 0 0 0 0 0 0 0 0 0 0

0.5870 1.5610 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0

0.1500 0.2660 -5.7240 O 0 0 0 0 0 0 0 0 0 0 0 0

1.2160 0.0490 4.8260 O 0 0 0 0 0 0 0 0 0 0 0 0

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2.4670 -0.2070 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0

2.3380 0.0420 -4.3130 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.0690 0.0000 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.9230 -0.2850 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.6960 -1.6520 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1740 1.2150 -5.9070 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6410 -0.3310 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0

1.5690 -1.7270 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0

2.2530 0.5940 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0

2.3300 -1.1400 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0

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-2.7290 -0.5410 2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4530 1.0800 4.7060 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4810 -0.7020 4.8130 H 0 0 0 0 0 0 0 0 0 0 0 0

1.5240 2.0230 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0

0.5160 1.5740 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0

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1 2 4 0 0 0 0

1 6 4 0 0 0 0

1 19 1 0 0 0 0

2 3 4 0 0 0 0

2 21 1 0 0 0 0

3 4 4 0 0 0 0

3 7 4 0 0 0 0

4 5 4 0 0 0 0

4 10 4 0 0 0 0

5 6 4 0 0 0 0

5 22 1 0 0 0 0

6 23 1 0 0 0 0

7 8 4 0 0 0 0

7 24 1 0 0 0 0

8 9 4 0 0 0 0

8 25 1 0 0 0 0

9 10 4 0 0 0 0

9 11 1 0 0 0 0

10 14 1 0 0 0 0

11 12 1 0 0 0 0

11 15 1 0 0 0 0

11 26 1 0 0 0 0

12 13 1 0 0 0 0

12 17 1 0 0 0 0

12 18 1 0 0 0 0

13 14 1 0 0 0 0

13 28 1 0 0 0 0

13 29 1 0 0 0 0

14 30 1 0 0 0 0

14 31 1 0 0 0 0

15 16 1 0 0 0 0

15 32 1 0 0 0 0

15 33 1 0 0 0 0

16 17 1 0 0 0 0

16 34 1 0 0 0 0

16 35 1 0 0 0 0

17 20 2 0 0 0 0

18 36 1 0 0 0 0

18 37 1 0 0 0 0

18 38 1 0 0 0 0

19 27 1 0 0 0 0

M END): 21 ms

reading 38 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

38 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Wikipedia	License
Iohexol, sold under the trade name Iodaque among others, is a contrast agent used for X-ray imaging. This includes when visualizing arteries, veins, ventricles of the brain, the urinary system, and joints, as well as during computed tomography (CT scan). It is given by mouth, injection into a vein, or into a body cavity. Side effects include vomiting, skin flushing, headache, itchiness, kidney problems, and low blood pressure. Less commonly allergic reactions or seizures may occur. Allergies to povidone-iodine or shellfish do not affect the risk of side effects more than other allergies. Use in the later part of pregnancy may cause hypothyroidism in the baby. Iohexol is an iodinated non-ionic radiocontrast agent. It is in the low osmolar family. Iohexol was approved for medical use in 1985. It is on the World Health Organization's List of Essential Medicines.
Read full article at Wikipedia

Formula

C18H18O2

Net Charge

Average Mass

266.340

Monoisotopic Mass

266.13068

InChI

InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1

InChIKey

PDRGHUMCVRDZLQ-WMZOPIPTSA-N

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12

Roles Classification
Chemical Role(s):	antioxidant A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.

Biological Role(s):	mammalian metabolite Any animal metabolite produced during a metabolic reaction in mammals.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	equilenin (CHEBI:34739) has role antioxidant (CHEBI:22586) equilenin (CHEBI:34739) has role mammalian metabolite (CHEBI:75768) equilenin (CHEBI:34739) is a 17-oxo steroid (CHEBI:19168) equilenin (CHEBI:34739) is a 3-hydroxy steroid (CHEBI:36834)

IUPAC Name

3-hydroxyestra-1(10),2,4,6,8-pentaen-17-one

Synonyms	Sources
(+)-equilenin	NIST Chemistry WebBook
(3aS,11aS)-7-hydroxy-11a-methyl-2,3,3a,10,11,11a-hexahydro-1H-cyclopenta[a]phenanthren-1-one	IUPAC
3-hydroxyestra-1,3,5(10),6,8-pentaen-17-one	KEGG COMPOUND
3-hydroxyestra-1,3,5,7,9-pentaen-17-one	ChEBI
6,8-didehydroestrone	ChEBI
d-3-hydroxy-1,3,5(10),6,8-estrapentaen-17-one	ChEBI
d-equilenin	NIST Chemistry WebBook
equilenine	NIST Chemistry WebBook

Manual Xrefs	Databases
C14303	KEGG COMPOUND
DB03515	DrugBank
EP0944391	Patent
EQU	PDBeChem
Equilenin	Wikipedia
LMST02010007	LIPID MAPS
View more database links

Registry Numbers	Types	Sources
517-09-9	CAS Registry Number	NIST Chemistry WebBook
517-09-9	CAS Registry Number	ChemIDplus

Citations

Last Modified

14 October 2020

CHEBI:34739 - equilenin

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