NIH U.S. National Library of Medicine National Center for Biotechnology Information

OPENCHEMISTRYDATABASE

Compound Summary for CID 1071

•    

1. PubChem

2. compound

3. 9-cis retinol

9-cis retinol

Vendors

Literature

Patents

PubChem CID:	1071
Chemical Names:	9-cis retinol; (2Z,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYL-1-CYCLOHEXENYL)NONA-2,4,6,8-TETRAEN-1-OL; 63568-38-7; 22737-96-8; Spectrum_001273; AC1L1ANW;   More...
Molecular Formula:	C20H30O
Molecular Weight:	286.4516 g/mol
InChI Key:	FPIPGXGPPPQFEQ-UHFFFAOYSA-N
Modify Date:	2015-11-07
Create Date:	2005-03-25

1. 2D Structure

2. 3D Conformer

3. Names and Identifiers

4. Chemical and Physical Properties

5. Related Records

6. Chemical Vendors

7. Literature

8. Patents

9. Biomolecular Interactions and Pathways

10. Classification

11. Information Sources

1. 2D Structure

•    

3D Conformer

•    

Names and Identifiers

1. Computed Descriptors

1. IUPAC Name

3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

InChI

InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3

InChI Key

FPIPGXGPPPQFEQ-UHFFFAOYSA-N

Canonical SMILES

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C

Other Identifiers

1. Wikipedia

Retinol

Synonyms

1. Depositor-Supplied Synonyms

1. 9-cis retinol

2. (2Z,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYL-1-CYCLOHEXENYL)NONA-2,4,6,8-TETRAEN-1-OL

3. 63568-38-7

4. 22737-96-8

5. Spectrum_001273

6. AC1L1ANW

7. Spectrum2_001450

8. Spectrum3_000929

9. Spectrum4_001028

10. KBioGR_001555

11. KBioSS_001753

12. DivK1c_000486

13. SPBio_001319

14. CHEBI:50211

15. CTK1A7998

16. CTK2F1858

17. CTK8F7463

18. CTK8H6958

19. KBio1_000486

20. KBio2_001753

21. KBio2_004321

22. KBio2_006889

23. KBio3_001938

24. NINDS_000486

25. (2E,4Z,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYL-1-CYCLOHEXENYL)NONA-2,4,6,8-TETRAEN-1-OL

26. MCULE-6524977881

27. SMP1_000258

28. NCI60_000539

29. 3030-EP2295406A1

30. 3030-EP2298776A1

31. 3030-EP2305825A1

32. 3030-EP2314584A1

33. 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

34. (2Z,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol

Chemical and Physical Properties

1. Computed Properties

Molecular Weight	286.4516 g/mol
Molecular Formula	C20H30O
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	286.229666 g/mol
Monoisotopic Mass	286.229666 g/mol
Topological Polar Surface Area	20.2 A^2
Heavy Atom Count	21
Formal Charge	0
Complexity	496
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	4
Covalently-Bonded Unit Count	1

Related Records

1. Related Compounds with Annotation

  

Vitamin A

Retinaldehyde

retinylamine

3,4-didehydroretinoic acid

beta-apo-14'-carotenal

methyl retinoate

vitamin A2

retinylamine

dehydroretinal

retinyl methyl ether

4-oxoretinol

1 - 4 of 11

Related Compounds

Same Connectivity	23 records
Same Stereo	2 records
Same Isotope	15 records
Same Parent, Connectivity	50 records
Same Parent, Stereo	3 records
Same Parent, Isotope	42 records
Same Parent, Exact	2 records
Mixtures, Components, and Neutralized Forms	2 records
Similar Compounds	318 records
Similar Conformers	283 records

Substances

1. Related Substances

All	41 records
Same	39 records
Mixture	2 records

Substances by Category

Entrez Crosslinks

PubMed	3470 records

Chemical Vendors

•  

Vendor/Supplier	Purchasable Chemical	PubChem SID
ChemFrog	888-566-082	125659716
	888-912-312	125821454
	888-990-765	125817086
ChemTik	CTK1A7998	162502359
	CTK2F1858	162629063
	CTK8F7463	163132372
	CTK8H6958	163151851
MP Biomedicals	190268	85089168
Mcule	MCULE-6524977881	253192292
ChemMol	49416574	126677925
ABI Chem	AC1L1ANW	104296681

Literature

1. Depositor Provided PubMed Citations

Depositor Provided PubMed Citations	3470 records

Patents

1. Depositor-Supplied Patent Identifiers

•  

1 to 10 of 7,416

...

Patent

Hand dishwashing compositions comprising polymeric suds volume and suds duration enhancers and methods for washing with same [US7169745]

Steroidal compounds [US7186708]

Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same [US7226951]

Retinol derivative and cosmetic composition comprising the same [US7253212]

Surfactant mixtures [US7279456]

Method for the accelerated in vivo removal of ethanol [US7323452]

Pyrimidine n-oxide compounds for stimulating the growth of keratin fibers and/or reducing loss thereof [US7326717]

Protease producing an altered immunogenic response and methods of making and using the same [US7332320]

Uv absorber compositions comprising a hydroxyphenyltriazine compound [US7344706]

Azabicyclic heterocycles as cannabinoid receptor modulators [US7378418]

Biomolecular Interactions and Pathways

1. Biosystems and Pathways

1 to 1 of 1
BioSystem
Vitamin A and carotenoid metabolism [198785]

Classification

1. Ontologies

1. ChEBI Ontology

•  

1 to 1 of 1

WIPO IPC

•  

1 to 10 of 3,994

...

1. Information Sources

   1. Wiki 149

   2. PubChem

Data deposited in or computed by PubChem

1. ChEBI Ontology from ChEBI OBO

The ChEBI Ontology is a structured classification of the entities contained within ChEBI.

1. International Patent Classification 2015 from WIPO IPC

The World Intellectual Property Organization (WIPO) International Patent Classification (IPC) provides for a hierarchical system of language independent symbols for the classification of patents and utility models according to the different areas of technology to which they pertain.

• Contact

• Disclaimer

• Privacy

• Accessibility

• Data Citation Guidelines

National Center for Biotechnology Information, U.S. National Library of Medicine, 8600 Rockville Pike, Bethesda, MD20894, USA