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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:33:21 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0256926

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Puromycin

Description

2-amino-N-{5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}-3-(4-methoxyphenyl)propanimidic acid belongs to the class of organic compounds known as purine 3'-deoxyribonucleosides. Purine 3'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 3. Based on a literature review very few articles have been published on 2-amino-N-{5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}-3-(4-methoxyphenyl)propanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Puromycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Puromycin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004161502032D          

 34 37  0  0  0  0            999 V2000
    2.1163   -9.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -9.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -8.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -7.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -6.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -5.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -5.8387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -4.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -4.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -7.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -8.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
  3 34  1  0  0  0  0
M  END

HMDB0256926
     RDKit          3D
puromycin
 63 66  0  0  0  0  0  0  0  0999 V2000
    8.9904   -0.5507   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306   -1.1535   -1.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -0.9866   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0553   -0.2502    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -0.0704    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -0.6382    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -0.4734    2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    0.7708    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    0.8410    3.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    0.7516    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.7819   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    0.6989    1.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.6808   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.8100   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    3.0787   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    4.0362   -0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.3915   -1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.0253   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.4726   -1.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -1.6211   -1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -1.6950   -1.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890   -0.5700   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499   -0.1606    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4956   -0.9874    0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917   -2.3232    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7280   -0.5164   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191    1.0323    0.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    1.7926    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    1.3767    0.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.1793   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.5061   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -1.6480   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -1.3797    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.5589   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4870   -0.5569   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004   -1.0835   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961    0.5130   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220    0.2168    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    0.5050    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.3844    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -0.4912    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    1.6624    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    1.0645    4.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.0998    3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.6735    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    0.7110   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    2.0349    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    2.9129   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    3.4799   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    4.0537   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.2626   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -2.3867   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -2.1767    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791   -3.0007    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4240   -2.6931    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6801   -0.5108   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8689    0.5435   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6066   -1.1060   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    2.7501    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.6029    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -2.4563   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.8523    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -2.1429   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 18 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 31 13  1  0
 30 19  1  0
 30 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 20 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
M  END


  Mrv1533004161502032D          

 34 37  0  0  0  0            999 V2000
    2.1163   -9.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -9.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -8.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -7.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -6.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -5.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -5.8387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -4.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -4.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -7.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -8.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
  3 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256926

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC(N)C(=O)NC2C(CO)OC(C2O)N2C=NC3=C(N=CN=C23)N(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)

> <INCHI_KEY>
RXWNCPJZOCPEPQ-UHFFFAOYSA-N

> <FORMULA>
C22H29N7O5

> <MOLECULAR_WEIGHT>
471.518

> <EXACT_MASS>
471.223017062

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.80266573981135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-{5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}-3-(4-methoxyphenyl)propanamide

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.29873975099999955

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.064599520335925

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.349177339740873

> <JCHEM_PKA_STRONGEST_BASIC>
8.033215582349758

> <JCHEM_POLAR_SURFACE_AREA>
160.88

> <JCHEM_REFRACTIVITY>
122.96090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
puromycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256926
     RDKit          3D
puromycin
 63 66  0  0  0  0  0  0  0  0999 V2000
    8.9904   -0.5507   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306   -1.1535   -1.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -0.9866   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0553   -0.2502    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -0.0704    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -0.6382    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -0.4734    2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    0.7708    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    0.8410    3.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    0.7516    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.7819   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    0.6989    1.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.6808   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.8100   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    3.0787   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    4.0362   -0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.3915   -1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.0253   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.4726   -1.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -1.6211   -1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -1.6950   -1.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890   -0.5700   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499   -0.1606    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4956   -0.9874    0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917   -2.3232    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7280   -0.5164   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191    1.0323    0.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    1.7926    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    1.3767    0.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.1793   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.5061   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -1.6480   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -1.3797    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.5589   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4870   -0.5569   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004   -1.0835   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961    0.5130   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220    0.2168    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    0.5050    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.3844    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -0.4912    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    1.6624    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    1.0645    4.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.0998    3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.6735    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    0.7110   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    2.0349    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    2.9129   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    3.4799   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    4.0537   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.2626   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -2.3867   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -2.1767    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791   -3.0007    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4240   -2.6931    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6801   -0.5108   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8689    0.5435   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6066   -1.1060   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    2.7501    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.6029    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -2.4563   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.8523    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -2.1429   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 18 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 31 13  1  0
 30 19  1  0
 30 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 20 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       3.950 -17.902   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.444 -17.582   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.968 -16.117   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.462 -15.797   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.014 -14.332   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.016 -13.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.541 -11.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.571 -10.579   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.077 -10.899   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.095  -9.114   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.411  -8.794   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.126  -7.970   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.061  -6.934   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.468  -6.308   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.185  -4.489   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.924   1.777   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.590   2.547   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.523 -13.508   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.999 -14.973   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   21   24                                                  
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    6   34                                                       
CONECT   34   33    3                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0256926
HETATM    1  C1  UNL     1       8.990  -0.551  -1.502  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.731  -1.153  -1.662  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.786  -0.987  -0.656  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.055  -0.250   0.483  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.139  -0.070   1.491  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.888  -0.638   1.388  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.887  -0.473   2.462  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.069   0.771   2.305  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.105   0.841   3.417  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.331   0.752   1.021  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.966   0.782  -0.064  1.00  0.00           O  
HETATM   12  N2  UNL     1       0.911   0.699   1.027  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.212   0.681  -0.213  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.787   1.810  -0.352  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.142   3.079  -0.853  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.161   4.036  -0.952  1.00  0.00           O  
HETATM   17  O4  UNL     1      -1.755   1.391  -1.228  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.741   0.025  -1.305  1.00  0.00           C  
HETATM   19  N3  UNL     1      -3.080  -0.473  -1.087  1.00  0.00           N  
HETATM   20  C13 UNL     1      -3.654  -1.621  -1.488  1.00  0.00           C  
HETATM   21  N4  UNL     1      -4.929  -1.695  -1.070  1.00  0.00           N  
HETATM   22  C14 UNL     1      -5.189  -0.570  -0.383  1.00  0.00           C  
HETATM   23  C15 UNL     1      -6.350  -0.161   0.250  1.00  0.00           C  
HETATM   24  N5  UNL     1      -7.496  -0.987   0.224  1.00  0.00           N  
HETATM   25  C16 UNL     1      -7.392  -2.323   0.806  1.00  0.00           C  
HETATM   26  C17 UNL     1      -8.728  -0.516  -0.362  1.00  0.00           C  
HETATM   27  N6  UNL     1      -6.319   1.032   0.869  1.00  0.00           N  
HETATM   28  C18 UNL     1      -5.189   1.793   0.865  1.00  0.00           C  
HETATM   29  N7  UNL     1      -4.071   1.377   0.244  1.00  0.00           N  
HETATM   30  C19 UNL     1      -4.040   0.179  -0.399  1.00  0.00           C  
HETATM   31  C20 UNL     1      -0.758  -0.506  -0.308  1.00  0.00           C  
HETATM   32  O5  UNL     1      -0.100  -1.648  -0.743  1.00  0.00           O  
HETATM   33  C21 UNL     1       4.621  -1.380   0.239  1.00  0.00           C  
HETATM   34  C22 UNL     1       5.536  -1.559  -0.767  1.00  0.00           C  
HETATM   35  H1  UNL     1       9.487  -0.557  -2.503  1.00  0.00           H  
HETATM   36  H2  UNL     1       9.600  -1.084  -0.732  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.896   0.513  -1.216  1.00  0.00           H  
HETATM   38  H4  UNL     1       8.022   0.217   0.613  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.358   0.505   2.373  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.248  -1.384   2.481  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.454  -0.491   3.423  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.715   1.662   2.400  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.708   1.064   4.264  1.00  0.00           H  
HETATM   44  H10 UNL     1       1.686  -0.100   3.581  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.375   0.673   1.918  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.872   0.711  -1.101  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.241   2.035   0.627  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.336   2.913  -1.859  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.591   3.480  -0.123  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.594   4.054  -0.050  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.355  -0.263  -2.323  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.171  -2.387  -2.066  1.00  0.00           H  
HETATM   53  H19 UNL     1      -6.911  -2.177   1.809  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.779  -3.001   0.160  1.00  0.00           H  
HETATM   55  H21 UNL     1      -8.424  -2.693   0.938  1.00  0.00           H  
HETATM   56  H22 UNL     1      -8.680  -0.511  -1.490  1.00  0.00           H  
HETATM   57  H23 UNL     1      -8.869   0.543  -0.065  1.00  0.00           H  
HETATM   58  H24 UNL     1      -9.607  -1.106  -0.009  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.175   2.750   1.366  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.238  -0.603   0.665  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.585  -2.456  -0.432  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.653  -1.852   0.108  1.00  0.00           H  
HETATM   63  H29 UNL     1       5.278  -2.143  -1.637  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   33
CONECT    7    8   40   41
CONECT    8    9   10   42
CONECT    9   43   44
CONECT   10   11   11   12
CONECT   12   13   45
CONECT   13   14   31   46
CONECT   14   15   17   47
CONECT   15   16   48   49
CONECT   16   50
CONECT   17   18
CONECT   18   19   31   51
CONECT   19   20   30
CONECT   20   21   21   52
CONECT   21   22
CONECT   22   23   23   30
CONECT   23   24   27
CONECT   24   25   26
CONECT   25   53   54   55
CONECT   26   56   57   58
CONECT   27   28   28
CONECT   28   29   59
CONECT   29   30   30
CONECT   31   32   60
CONECT   32   61
CONECT   33   34   34   62
CONECT   34   63
END

HMDB0256926
     RDKit          3D
puromycin
 63 66  0  0  0  0  0  0  0  0999 V2000
    8.9904   -0.5507   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306   -1.1535   -1.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -0.9866   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0553   -0.2502    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   -0.0704    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -0.6382    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -0.4734    2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    0.7708    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    0.8410    3.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    0.7516    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.7819   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    0.6989    1.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.6808   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.8100   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    3.0787   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    4.0362   -0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.3915   -1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.0253   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.4726   -1.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -1.6211   -1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -1.6950   -1.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890   -0.5700   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499   -0.1606    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4956   -0.9874    0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917   -2.3232    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7280   -0.5164   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191    1.0323    0.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    1.7926    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    1.3767    0.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.1793   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.5061   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -1.6480   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -1.3797    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.5589   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4870   -0.5569   -2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004   -1.0835   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961    0.5130   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220    0.2168    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    0.5050    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.3844    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -0.4912    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    1.6624    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    1.0645    4.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.0998    3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.6735    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    0.7110   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    2.0349    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    2.9129   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    3.4799   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    4.0537   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.2626   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -2.3867   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -2.1767    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791   -3.0007    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4240   -2.6931    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6801   -0.5108   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8689    0.5435   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6066   -1.1060   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    2.7501    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.6029    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -2.4563   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.8523    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -2.1429   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 18 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 31 13  1  0
 30 19  1  0
 30 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 20 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-N-{5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}-3-(4-methoxyphenyl)propanimidate	Generator

Chemical Formula

C₂₂H₂₉N₇O₅

Average Molecular Weight

471.518

Monoisotopic Molecular Weight

471.223017062

IUPAC Name

2-amino-N-{5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}-3-(4-methoxyphenyl)propanamide

Traditional Name

puromycin

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC(N)C(=O)NC2C(CO)OC(C2O)N2C=NC3=C(N=CN=C23)N(C)C)C=C1

InChI Identifier

InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)

InChI Key

RXWNCPJZOCPEPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 3'-deoxyribonucleosides. Purine 3'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Purine 3'-deoxyribonucleosides

Direct Parent

Purine 3'-deoxyribonucleosides

Alternative Parents

Substituents

Purine 3'-deoxyribonucleoside
Phenylalanine or derivatives
Alpha-amino acid amide
N-glycosyl compound
Glycosyl compound
6-alkylaminopurine
6-aminopurine
Alpha-amino acid or derivatives
Pentose monosaccharide
Amphetamine or derivatives
Imidazopyrimidine
Purine
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Dialkylarylamine
Aralkylamine
Aminopyrimidine
Alkyl aryl ether
Monosaccharide
Fatty acyl
Imidolactam
Benzenoid
N-substituted imidazole
Fatty amide
Monocyclic benzene moiety
Pyrimidine
Heteroaromatic compound
Imidazole
Azole
Tetrahydrofuran
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Carbonyl group
Primary alcohol
Primary amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organooxygen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.1	ALOGPS
logP	-0.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	160.88 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.96 m³·mol⁻¹	ChemAxon
Polarizability	48.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	244.601	30932474
DeepCCS	[M+Na]+	220.447	30932474
AllCCS	[M+H]+	212.8	32859911
AllCCS	[M+H-H2O]+	210.9	32859911
AllCCS	[M+NH4]+	214.4	32859911
AllCCS	[M+Na]+	214.9	32859911
AllCCS	[M-H]-	203.9	32859911
AllCCS	[M+Na-2H]-	205.0	32859911
AllCCS	[M+HCOO]-	206.3	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
puromycin,1TMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	4198.3	Semi standard non polar	33892256
puromycin,1TMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	3804.4	Standard non polar	33892256
puromycin,1TMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	6760.0	Standard polar	33892256
puromycin,1TMS,isomer #2	COC1=CC=C(CC(N)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	4164.2	Semi standard non polar	33892256
puromycin,1TMS,isomer #2	COC1=CC=C(CC(N)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	3716.5	Standard non polar	33892256
puromycin,1TMS,isomer #2	COC1=CC=C(CC(N)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	6666.6	Standard polar	33892256
puromycin,1TMS,isomer #3	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	4212.7	Semi standard non polar	33892256
puromycin,1TMS,isomer #3	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	3854.1	Standard non polar	33892256
puromycin,1TMS,isomer #3	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	6508.3	Standard polar	33892256
puromycin,1TMS,isomer #4	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	4048.9	Semi standard non polar	33892256
puromycin,1TMS,isomer #4	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	3808.7	Standard non polar	33892256
puromycin,1TMS,isomer #4	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	6583.8	Standard polar	33892256
puromycin,2TMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	4056.1	Semi standard non polar	33892256
puromycin,2TMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	3687.7	Standard non polar	33892256
puromycin,2TMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	6154.7	Standard polar	33892256
puromycin,2TMS,isomer #2	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	4102.7	Semi standard non polar	33892256
puromycin,2TMS,isomer #2	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	3830.8	Standard non polar	33892256
puromycin,2TMS,isomer #2	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	5974.8	Standard polar	33892256
puromycin,2TMS,isomer #3	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	3971.2	Semi standard non polar	33892256
puromycin,2TMS,isomer #3	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	3786.1	Standard non polar	33892256
puromycin,2TMS,isomer #3	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	6045.3	Standard polar	33892256
puromycin,2TMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	4080.1	Semi standard non polar	33892256
puromycin,2TMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	3801.7	Standard non polar	33892256
puromycin,2TMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	5853.0	Standard polar	33892256
puromycin,2TMS,isomer #5	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	3967.4	Semi standard non polar	33892256
puromycin,2TMS,isomer #5	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	3724.3	Standard non polar	33892256
puromycin,2TMS,isomer #5	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	5981.6	Standard polar	33892256
puromycin,2TMS,isomer #6	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4185.0	Semi standard non polar	33892256
puromycin,2TMS,isomer #6	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3956.6	Standard non polar	33892256
puromycin,2TMS,isomer #6	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	6124.9	Standard polar	33892256
puromycin,2TMS,isomer #7	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	4002.6	Semi standard non polar	33892256
puromycin,2TMS,isomer #7	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	3872.9	Standard non polar	33892256
puromycin,2TMS,isomer #7	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	5948.8	Standard polar	33892256
puromycin,3TMS,isomer #1	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	3986.2	Semi standard non polar	33892256
puromycin,3TMS,isomer #1	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	3761.4	Standard non polar	33892256
puromycin,3TMS,isomer #1	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)C=C1	5413.7	Standard polar	33892256
puromycin,3TMS,isomer #2	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	3895.7	Semi standard non polar	33892256
puromycin,3TMS,isomer #2	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	3690.4	Standard non polar	33892256
puromycin,3TMS,isomer #2	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	5578.1	Standard polar	33892256
puromycin,3TMS,isomer #3	COC1=CC=C(CC(C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4102.8	Semi standard non polar	33892256
puromycin,3TMS,isomer #3	COC1=CC=C(CC(C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3926.4	Standard non polar	33892256
puromycin,3TMS,isomer #3	COC1=CC=C(CC(C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5638.5	Standard polar	33892256
puromycin,3TMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	3939.9	Semi standard non polar	33892256
puromycin,3TMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	3828.1	Standard non polar	33892256
puromycin,3TMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)C=C1	5505.6	Standard polar	33892256
puromycin,3TMS,isomer #5	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4090.5	Semi standard non polar	33892256
puromycin,3TMS,isomer #5	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3912.7	Standard non polar	33892256
puromycin,3TMS,isomer #5	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5538.6	Standard polar	33892256
puromycin,3TMS,isomer #6	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	3935.9	Semi standard non polar	33892256
puromycin,3TMS,isomer #6	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	3790.5	Standard non polar	33892256
puromycin,3TMS,isomer #6	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	5428.8	Standard polar	33892256
puromycin,3TMS,isomer #7	COC1=CC=C(CC(C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4063.6	Semi standard non polar	33892256
puromycin,3TMS,isomer #7	COC1=CC=C(CC(C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3976.6	Standard non polar	33892256
puromycin,3TMS,isomer #7	COC1=CC=C(CC(C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5634.1	Standard polar	33892256
puromycin,4TMS,isomer #1	COC1=CC=C(CC(C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4032.5	Semi standard non polar	33892256
puromycin,4TMS,isomer #1	COC1=CC=C(CC(C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3862.7	Standard non polar	33892256
puromycin,4TMS,isomer #1	COC1=CC=C(CC(C(=O)NC2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5174.3	Standard polar	33892256
puromycin,4TMS,isomer #2	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	3889.2	Semi standard non polar	33892256
puromycin,4TMS,isomer #2	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	3744.8	Standard non polar	33892256
puromycin,4TMS,isomer #2	COC1=CC=C(CC(N[Si](C)(C)C)C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)C=C1	5062.9	Standard polar	33892256
puromycin,4TMS,isomer #3	COC1=CC=C(CC(C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4041.2	Semi standard non polar	33892256
puromycin,4TMS,isomer #3	COC1=CC=C(CC(C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3928.0	Standard non polar	33892256
puromycin,4TMS,isomer #3	COC1=CC=C(CC(C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5270.0	Standard polar	33892256
puromycin,4TMS,isomer #4	COC1=CC=C(CC(C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4029.5	Semi standard non polar	33892256
puromycin,4TMS,isomer #4	COC1=CC=C(CC(C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3894.8	Standard non polar	33892256
puromycin,4TMS,isomer #4	COC1=CC=C(CC(C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5197.4	Standard polar	33892256
puromycin,5TMS,isomer #1	COC1=CC=C(CC(C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4023.2	Semi standard non polar	33892256
puromycin,5TMS,isomer #1	COC1=CC=C(CC(C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3852.2	Standard non polar	33892256
puromycin,5TMS,isomer #1	COC1=CC=C(CC(C(=O)N(C2C(CO[Si](C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4880.0	Standard polar	33892256
puromycin,1TBDMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	4421.5	Semi standard non polar	33892256
puromycin,1TBDMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	3995.1	Standard non polar	33892256
puromycin,1TBDMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	6657.0	Standard polar	33892256
puromycin,1TBDMS,isomer #2	COC1=CC=C(CC(N)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	4399.0	Semi standard non polar	33892256
puromycin,1TBDMS,isomer #2	COC1=CC=C(CC(N)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	3928.2	Standard non polar	33892256
puromycin,1TBDMS,isomer #2	COC1=CC=C(CC(N)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	6554.1	Standard polar	33892256
puromycin,1TBDMS,isomer #3	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	4411.3	Semi standard non polar	33892256
puromycin,1TBDMS,isomer #3	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	4050.9	Standard non polar	33892256
puromycin,1TBDMS,isomer #3	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	6367.1	Standard polar	33892256
puromycin,1TBDMS,isomer #4	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	4270.5	Semi standard non polar	33892256
puromycin,1TBDMS,isomer #4	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	4006.1	Standard non polar	33892256
puromycin,1TBDMS,isomer #4	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	6425.3	Standard polar	33892256
puromycin,2TBDMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	4483.2	Semi standard non polar	33892256
puromycin,2TBDMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	4102.7	Standard non polar	33892256
puromycin,2TBDMS,isomer #1	COC1=CC=C(CC(N)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	6031.2	Standard polar	33892256
puromycin,2TBDMS,isomer #2	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	4466.6	Semi standard non polar	33892256
puromycin,2TBDMS,isomer #2	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	4213.1	Standard non polar	33892256
puromycin,2TBDMS,isomer #2	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)C=C1	5864.8	Standard polar	33892256
puromycin,2TBDMS,isomer #3	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	4393.8	Semi standard non polar	33892256
puromycin,2TBDMS,isomer #3	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	4167.7	Standard non polar	33892256
puromycin,2TBDMS,isomer #3	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	5921.1	Standard polar	33892256
puromycin,2TBDMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	4447.4	Semi standard non polar	33892256
puromycin,2TBDMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	4190.0	Standard non polar	33892256
puromycin,2TBDMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	5771.9	Standard polar	33892256
puromycin,2TBDMS,isomer #5	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4371.9	Semi standard non polar	33892256
puromycin,2TBDMS,isomer #5	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4114.4	Standard non polar	33892256
puromycin,2TBDMS,isomer #5	COC1=CC=C(CC(N)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5863.2	Standard polar	33892256
puromycin,2TBDMS,isomer #6	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4619.2	Semi standard non polar	33892256
puromycin,2TBDMS,isomer #6	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4282.4	Standard non polar	33892256
puromycin,2TBDMS,isomer #6	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5923.7	Standard polar	33892256
puromycin,2TBDMS,isomer #7	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	4407.3	Semi standard non polar	33892256
puromycin,2TBDMS,isomer #7	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	4238.7	Standard non polar	33892256
puromycin,2TBDMS,isomer #7	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	5830.5	Standard polar	33892256
puromycin,3TBDMS,isomer #1	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	4505.5	Semi standard non polar	33892256
puromycin,3TBDMS,isomer #1	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	4308.3	Standard non polar	33892256
puromycin,3TBDMS,isomer #1	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)C=C1	5427.0	Standard polar	33892256
puromycin,3TBDMS,isomer #2	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4485.7	Semi standard non polar	33892256
puromycin,3TBDMS,isomer #2	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4207.5	Standard non polar	33892256
puromycin,3TBDMS,isomer #2	COC1=CC=C(CC(N)C(=O)N(C2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5556.9	Standard polar	33892256
puromycin,3TBDMS,isomer #3	COC1=CC=C(CC(C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4734.2	Semi standard non polar	33892256
puromycin,3TBDMS,isomer #3	COC1=CC=C(CC(C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4425.4	Standard non polar	33892256
puromycin,3TBDMS,isomer #3	COC1=CC=C(CC(C(=O)NC2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5560.1	Standard polar	33892256
puromycin,3TBDMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	4511.6	Semi standard non polar	33892256
puromycin,3TBDMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	4356.4	Standard non polar	33892256
puromycin,3TBDMS,isomer #4	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C2C(CO[Si](C)(C)C(C)(C)C)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)C=C1	5500.5	Standard polar	33892256
puromycin,3TBDMS,isomer #5	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4705.8	Semi standard non polar	33892256
puromycin,3TBDMS,isomer #5	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4414.9	Standard non polar	33892256
puromycin,3TBDMS,isomer #5	COC1=CC=C(CC(C(=O)NC2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5480.0	Standard polar	33892256
puromycin,3TBDMS,isomer #6	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4486.8	Semi standard non polar	33892256
puromycin,3TBDMS,isomer #6	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4321.9	Standard non polar	33892256
puromycin,3TBDMS,isomer #6	COC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5437.8	Standard polar	33892256
puromycin,3TBDMS,isomer #7	COC1=CC=C(CC(C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4706.8	Semi standard non polar	33892256
puromycin,3TBDMS,isomer #7	COC1=CC=C(CC(C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4464.5	Standard non polar	33892256
puromycin,3TBDMS,isomer #7	COC1=CC=C(CC(C(=O)N(C2C(CO)OC(N3C=NC4=C(N(C)C)N=CN=C43)C2O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5556.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Puromycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f9i-2790400000-a48adac6a08f1d15bd11	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puromycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puromycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4984

PDB ID

Not Available

ChEBI ID

95357

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Puromycin (HMDB0256926)

MOL for HMDB0256926 (Puromycin)

3D MOL for HMDB0256926 (Puromycin)

3D SDF for HMDB0256926 (Puromycin)

3D-SDF for HMDB0256926 (Puromycin)

PDB for HMDB0256926 (Puromycin)

3D PDB for HMDB0256926 (Puromycin)

SMILES for HMDB0256926 (Puromycin)

INCHI for HMDB0256926 (Puromycin)

Structure for HMDB0256926 (Puromycin)

3D Structure for HMDB0256926 (Puromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

NMR Spectra