Re: [InChI-discuss] Fw: inchi numbering of pro-chiral protons

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Re: [InChI-discuss] Fw: inchi numbering of pro-chiral protons

Noel O'Boyle
Administrator
The InChI algorithm does not number hydrogens. It numbers everything else.

- Noe

On 21 July 2016 at 13:49, Noel O'Boyle <[hidden email]> wrote:

> The InChI algorithm does not number hydrogens. It numbers everything else.
>
> - Noel
>
> On 21 July 2016 at 10:24, Richard Kidd <[hidden email]> wrote:
>>
>> Hi - please see query below from Milo. Anyone help with an answer?
>>
>> Thanks
>>
>> Richard
>>
>> ________________________________
>> Sent: 20 July 2016 02:49
>> To: InChI Trust info
>> Subject: inchi numbering of pro-chiral protons
>>
>> What is the algorithm for numbering of pro-chiral protons? For example, the
>> beta methylene protons in aspartic acid (protons on atom 1). These are non
>> equivalent in NMR spectra.
>>
>> InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
>>
>> Thanks,
>>
>> --
>> -- Milo
>> ===================================================
>> National Magnetic Resonance Facility at Madison
>>       An NIH-Supported Resource Center
>>
>> W. Milo Westler, Ph.D.
>>
>> NMRFAM Director
>> Senior Scientist
>>        and
>> Adjunct Professor
>> Department of Biochemistry
>> University of Wisconsin-Madison
>> DeLuca Biochemistry Laboratories
>> 433 Babcock Drive
>> Rm B160D
>> Madison, WI USA 53706-1544
>> EMAIL: [hidden email]
>> PHONE: (608)-263-9599
>> FAX: (608)-263-1722
>> =======================================================================
>> ========
>>
>> ------------------------------------------------------------------------------
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>>

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What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic
patterns at an interface-level. Reveals which users, apps, and protocols are
consuming the most bandwidth. Provides multi-vendor support for NetFlow,
J-Flow, sFlow and other flows. Make informed decisions using capacity planning
reports.http://sdm.link/zohodev2dev
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