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Dialog "How Do I...?" - Pharmaceuticals & Health Devices

Find the Molecular Formula for a Drug?

TOPIC: Finding the correct nomenclature for a particular drug is an important part of searching for pharmaceutical information. Drug directory databases let you identify the molecular formula for a drug, as well as generic names, trade names, lab codes, CAS® Registry Numbers, and synonyms. In this example, you want to find the molecular formula for lovastatin, a drug for lowering cholesterol.

You can search for the molecular formula using the drug name in Chapman & Hall Chemical Database (File 303), The Merck Index OnlineSM (File 304) or Registry of Toxic Effects of Chemical Substances (RTECS®) (File 336), files of chemical substances.

 

COMMAND SUMMARY

BEGIN 303,304,336
EXPAND NA=LOVASTATIN
SELECT E3
TYPE S1/6/1


HOW TO...

1. BEGIN Files 303, 304 and 336 to search for a chemical substance.

?b303,304,336

SYSTEM:OS  - DIALOG OneSearch
  File 303:Chapman & Hall Chemical Database 1997/Apr
         (c) 1997 Chapman & Hall
  File 304:The Merck Index Online 2012S1
         A subsid. of Merck&Co,Inc.,USA
  File 336:RTECS 2012/Q3
         Portions (c) Copyright 2012, U.S. Government. Rights Res

      Set  Items  Description
      ---  -----  -----------

2. EXPAND (E) using the prefix NA= for chemical name and the name of the substance.

? e na=lovastatin

Ref   Items  Index-term
E1        1  NA=LOVAGE OIL
E2        1  NA=LOVAN
E3        5 *NA=LOVASTATIN
E4        1  NA=LOVASTATIN ACID
E5        1  NA=LOVAZA
E6        1  NA=LOVCHONITE
E7        1  NA=LOVE"
E8        1  NA=LOVELL SUBSTANCE
E9        1  NA=LOVENONE
E10       3  NA=LOVENOX
E11       1  NA=LOVERAINE
E12       1  NA=LOVERINE
E13       1  NA=LOVIRIDE

Enter P or PAGE for more

3. SELECT the appropriate E number(s) (E3).

? s e3
      S1       5  NA='LOVASTATIN'

4. TYPE the records using Format 6 to see the molecular formula.

Notice that File 303 does not display the molecular formula in Formats 6 or 8, but you can create a user-defined format to display the molecular formula and synonyms. See optional Step 5 below.

? t s1/6/all

1/6/1 (Item 1 from file: 303) 
DIALOG(R)File 303: Chapman & Hall Chemical Database
(c) 1997 Chapman & Hall. All rights reserved.

01139254 
Unique key: 00007214- -00 
CHCD Name: Mevinolin 
CAS Registry No: 75330-75-5 
Data Tags: CAS Registry number; Molecular formula; Source; Use/Importance;
 Physical State; Melting Point; Optical Rotation; Hazard/Toxicity Data; 
Rtecs Reference 

1/6/2 (Item 2 from file: 303) 
DIALOG(R)File 303: Chapman & Hall Chemical Database
(c) 1997 Chapman & Hall. All rights reserved.

00945225 
Unique key: 00007214- -00 
CHCD Name: Mevinolin 
CAS Registry No: 75330-75-5 
Data Tags: CAS Registry number; Molecular formula; Source; Use/Importance;
 Physical State; Melting Point; Optical Rotation; Hazard/Toxicity Data; 
Rtecs Reference 

1/6/3 (Item 3 from file: 303) 
DIALOG(R)File 303: Chapman & Hall Chemical Database
(c) 1997 Chapman & Hall. All rights reserved.

00435470 
Unique key: 00007214- -00 
CHCD Name: Mevinolin 
CAS Registry No: 75330-75-5 
Data Tags: CAS Registry number; Molecular formula; Source; Use/Importance;
 Physical State; Melting Point; Optical Rotation; Rtecs Reference; 
Hazard/Toxicity Data 

1/6/4 (Item 1 from file: 304) 
DIALOG(R)File 304: The Merck Index Online
A subsid. of Merck&Co,Inc.,USA. All rights reserved.
05586    Monograph Name: Lovastatin
CAS REGISTRY NUMBER: 75330-75-5
MOLECULAR FORMULA: C24H36O5

1/6/5 (Item 1 from file: 336) 
DIALOG(R)File 336: RTECS
Portions (c) Copyright 2012, U.S. Government. Rights Res. All rights reserved.

5717592        RTECS Number: EK7907000 

Substance Name: Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,
7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6- ; oxo-2H-pyran-2-yl)ethyl)-1-
naphthalenyl ester, (1S-(1-alpha-(R*),3-alpha,7-beta,8-beta-(2S*, ; 4S*),
8a-beta))

-CAS Registry Number: 75330-75-5; 71949-96-7; 74133-25-8   Molecular 
Formula: C24H36O5  Molecular Weight: 0404.60 Beilstein Registry Number: 3631989 
Synonyms: Lovastatin ; 6-alpha-Methylcompactin ; Mevacor ; Mevinacor ;  
Mevinolin ; MK 803 ; Monacolin K ; MSD 803 
Compound Class: Drug; Mutagen; Human Data; Reproductive Effector 
Record Date: 201204 

DATA PRESENT: Mutation Effects; Reproductive Effects; Toxicity Effects; Human
 Toxicity Effects; Other Multiple Dose Effects; Reviews

5. Use the SET Un command, where n is a user-defined format number of your choice.

SET U4/MF,SY

Dialog displays an estimated cost preview to TYPE the user-defined format.

? set u4 mf,sy

User Defined Format 4 is set to MF SY.
     Type/Display Estimated Cost: $  0.00 - (File 303).
     Print        Estimated Cost: $  0.00.
     Type/Display Estimated Cost: $  2.75 - (File 304).
     Print        Estimated Cost: $  2.75.
     Type/Display Estimated Cost: $  0.00 - (File 336).
     Print        Estimated Cost: $  0.00.

6. TYPE records 1-3 from File 303 using user-defined format U4.

Check the Bluesheets to see the available pre-defined display formats and decide how much of the records you wish to display.
To see an entire record use Format 9.

? t s1/u4/1-3 from 303

1/U4/1 (Item 1 from file: 303) 
DIALOG(R)File 303: Chapman & Hall Chemical Database
(c) 1997 Chapman & Hall. All rights reserved.

Synonyms: Lovastatin ; Monacolin K; Mevacor; L 154803; MB 530B; MSD 803; 
Antibiotic L 154803; Antibiotic MB 530B; Antibiotic MSD 803 
Molecular Formula: C24H36O5 

1/U4/2 (Item 2 from file: 303) 
DIALOG(R)File 303: Chapman & Hall Chemical Database
(c) 1997 Chapman & Hall. All rights reserved.

Synonyms: Lovastatin ; Monacolin K; Mevacor; L 154803; MB 530B; MSD 803; 
Antibiotic L 154803; Antibiotic MB 530B; Antibiotic MSD 803 
Molecular Formula: C24H36O5 

1/U4/3 (Item 3 from file: 303) 
DIALOG(R)File 303: Chapman & Hall Chemical Database
(c) 1997 Chapman & Hall. All rights reserved.

Synonyms: Lovastatin ; Monacolin K; Mevacor; L 154803; MB 530B; MSD 803; 
Antibiotic L 154803; Antibiotic MB 530B; Antibiotic MSD 803

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Stock #: 54304; Last modified: 1 Oct 2012



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