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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:07:39 UTC

Update Date

2022-11-23 22:29:19 UTC

HMDB ID

HMDB0258512

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Streptonigrin

Description

Nigrin B, also known as rufocromomycin or streptonigran, belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Nigrin B has been detected, but not quantified in, black elderberries (Sambucus nigra). This could make nigrin b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Nigrin B. This compound has been identified in human blood as reported by (PMID: 31557052 ). Streptonigrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Streptonigrin 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


  Mrv1533004201500322D          

 37 40  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0258512
     RDKit          3D
streptonigrin
 59 62  0  0  0  0  0  0  0  0999 V2000
    8.8880    2.5169    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1873    1.4998    1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    1.0335    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185   -0.0194    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -0.7531   -0.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -0.5109   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -1.5416   -1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.1364    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -0.3198   -0.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    0.2683    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.3748   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.4882   -1.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -2.1527   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -3.3248   -2.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -3.7187   -2.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -4.0285   -2.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -1.6947   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -2.3901   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -0.5915   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -0.1368   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.7896   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    1.2746   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508    0.8525    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8213    1.3299    0.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3915    2.2655   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -0.0628    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529   -0.4860    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5842   -1.6337    2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -0.5462    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -1.4754    1.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.0856    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    1.2132    0.8896 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.3676    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    1.8425    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    1.2559    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    1.7260    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    2.7469    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692    2.6431    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3857    3.5188    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    2.2713   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7897   -0.8319    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -1.1957   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -4.4747   -3.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -1.9457   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -2.4333   -2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -3.4287   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    1.1349   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    2.0013   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438    1.8894   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445    2.4895   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7556    3.1767   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6362   -1.3577    2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574   -2.0237    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -2.4493    2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -1.7884    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.0982    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    2.1616    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    1.8782    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    2.7107    1.9834 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 17 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
 23 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 19 31  2  0
 31 32  1  0
 10 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36  3  1  0
 35  8  1  0
 31 11  1  0
 29 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 30 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
M  END


  Mrv1533004201500322D          

 37 40  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258512

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C(O)=C1OC)C1=C(N)C(=NC(C(O)=O)=C1C)C1=CC=C2C(=O)C(OC)=C(N)C(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)

> <INCHI_KEY>
PVYJZLYGTZKPJE-UHFFFAOYSA-N

> <FORMULA>
C25H22N4O8

> <MOLECULAR_WEIGHT>
506.471

> <EXACT_MASS>
506.143763684

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
51.136843641876126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
0.2591930479604969

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.222329623398704

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1695214876170485

> <JCHEM_PKA_STRONGEST_BASIC>
4.648701618441994

> <JCHEM_POLAR_SURFACE_AREA>
197.17999999999998

> <JCHEM_REFRACTIVITY>
132.90239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nigrin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258512
     RDKit          3D
streptonigrin
 59 62  0  0  0  0  0  0  0  0999 V2000
    8.8880    2.5169    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1873    1.4998    1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    1.0335    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185   -0.0194    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -0.7531   -0.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -0.5109   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -1.5416   -1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.1364    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -0.3198   -0.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    0.2683    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.3748   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.4882   -1.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -2.1527   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -3.3248   -2.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -3.7187   -2.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -4.0285   -2.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -1.6947   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -2.3901   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -0.5915   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -0.1368   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.7896   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    1.2746   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508    0.8525    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8213    1.3299    0.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3915    2.2655   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -0.0628    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529   -0.4860    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5842   -1.6337    2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -0.5462    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -1.4754    1.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.0856    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    1.2132    0.8896 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.3676    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    1.8425    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    1.2559    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    1.7260    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    2.7469    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692    2.6431    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3857    3.5188    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    2.2713   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7897   -0.8319    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -1.1957   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -4.4747   -3.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -1.9457   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -2.4333   -2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -3.4287   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    1.1349   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    2.0013   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438    1.8894   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445    2.4895   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7556    3.1767   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6362   -1.3577    2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574   -2.0237    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -2.4493    2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -1.7884    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.0982    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    2.1616    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    1.8782    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    2.7107    1.9834 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 17 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
 23 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 19 31  2  0
 31 32  1  0
 10 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36  3  1  0
 35  8  1  0
 31 11  1  0
 29 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 30 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14                                                            
CONECT   16   10   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   16   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   27   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0258512
HETATM    1  C1  UNL     1       8.888   2.517   0.482  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.187   1.500   1.137  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.946   1.033   0.796  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.818  -0.019   0.040  1.00  0.00           C  
HETATM    5  N1  UNL     1       7.929  -0.753  -0.481  1.00  0.00           N  
HETATM    6  C4  UNL     1       5.491  -0.511  -0.319  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.358  -1.542  -1.059  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.288   0.136   0.140  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.080  -0.320  -0.193  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.910   0.268   0.224  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.693  -0.375  -0.243  1.00  0.00           C  
HETATM   12  N3  UNL     1       0.825  -1.488  -1.041  1.00  0.00           N  
HETATM   13  C8  UNL     1      -0.241  -2.153  -1.523  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.056  -3.325  -2.364  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.105  -3.719  -2.641  1.00  0.00           O  
HETATM   16  O4  UNL     1      -1.117  -4.028  -2.874  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.498  -1.695  -1.200  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.699  -2.390  -1.705  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.687  -0.592  -0.409  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.024  -0.137  -0.089  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.581   0.790  -0.979  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.842   1.275  -0.754  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.551   0.853   0.337  1.00  0.00           C  
HETATM   24  O5  UNL     1      -6.821   1.330   0.579  1.00  0.00           O  
HETATM   25  C17 UNL     1      -7.392   2.266  -0.315  1.00  0.00           C  
HETATM   26  C18 UNL     1      -5.010  -0.063   1.223  1.00  0.00           C  
HETATM   27  O6  UNL     1      -5.753  -0.486   2.340  1.00  0.00           O  
HETATM   28  C19 UNL     1      -6.584  -1.634   2.169  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.742  -0.546   0.991  1.00  0.00           C  
HETATM   30  O7  UNL     1      -3.152  -1.475   1.862  1.00  0.00           O  
HETATM   31  C21 UNL     1      -0.550   0.086   0.082  1.00  0.00           C  
HETATM   32  N4  UNL     1      -0.842   1.213   0.890  1.00  0.00           N  
HETATM   33  C22 UNL     1       1.995   1.368   1.014  1.00  0.00           C  
HETATM   34  C23 UNL     1       3.266   1.843   1.360  1.00  0.00           C  
HETATM   35  C24 UNL     1       4.429   1.256   0.944  1.00  0.00           C  
HETATM   36  C25 UNL     1       5.765   1.726   1.288  1.00  0.00           C  
HETATM   37  O8  UNL     1       5.842   2.747   2.021  1.00  0.00           O  
HETATM   38  H1  UNL     1       9.869   2.643   1.024  1.00  0.00           H  
HETATM   39  H2  UNL     1       8.386   3.519   0.579  1.00  0.00           H  
HETATM   40  H3  UNL     1       9.115   2.271  -0.578  1.00  0.00           H  
HETATM   41  H4  UNL     1       8.790  -0.832   0.075  1.00  0.00           H  
HETATM   42  H5  UNL     1       7.862  -1.196  -1.405  1.00  0.00           H  
HETATM   43  H6  UNL     1      -1.152  -4.475  -3.763  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.627  -1.946  -1.267  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.755  -2.433  -2.809  1.00  0.00           H  
HETATM   46  H9  UNL     1      -2.685  -3.429  -1.319  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.028   1.135  -1.852  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.253   2.001  -1.471  1.00  0.00           H  
HETATM   49  H12 UNL     1      -7.344   1.889  -1.373  1.00  0.00           H  
HETATM   50  H13 UNL     1      -8.445   2.490  -0.015  1.00  0.00           H  
HETATM   51  H14 UNL     1      -6.756   3.177  -0.294  1.00  0.00           H  
HETATM   52  H15 UNL     1      -7.636  -1.358   2.406  1.00  0.00           H  
HETATM   53  H16 UNL     1      -6.557  -2.024   1.143  1.00  0.00           H  
HETATM   54  H17 UNL     1      -6.306  -2.449   2.858  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.676  -1.788   2.670  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.960   1.098   1.916  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.960   2.162   0.476  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.128   1.878   1.376  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.313   2.711   1.983  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5    6
CONECT    5   41   42
CONECT    6    7    7    8
CONECT    8    9    9   35
CONECT    9   10
CONECT   10   11   33   33
CONECT   11   12   12   31
CONECT   12   13
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   43
CONECT   17   18   19
CONECT   18   44   45   46
CONECT   19   20   31   31
CONECT   20   21   21   29
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   24   26
CONECT   24   25
CONECT   25   49   50   51
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   52   53   54
CONECT   29   30
CONECT   30   55
CONECT   31   32
CONECT   32   56   57
CONECT   33   34   58
CONECT   34   35   35   59
CONECT   35   36
CONECT   36   37   37
END

HMDB0258512
     RDKit          3D
streptonigrin
 59 62  0  0  0  0  0  0  0  0999 V2000
    8.8880    2.5169    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1873    1.4998    1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    1.0335    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185   -0.0194    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -0.7531   -0.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -0.5109   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -1.5416   -1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.1364    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -0.3198   -0.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    0.2683    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.3748   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.4882   -1.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -2.1527   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -3.3248   -2.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -3.7187   -2.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -4.0285   -2.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -1.6947   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -2.3901   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -0.5915   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -0.1368   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.7896   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    1.2746   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508    0.8525    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8213    1.3299    0.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3915    2.2655   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -0.0628    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529   -0.4860    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5842   -1.6337    2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -0.5462    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -1.4754    1.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.0856    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    1.2132    0.8896 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.3676    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    1.8425    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    1.2559    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    1.7260    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    2.7469    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692    2.6431    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3857    3.5188    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    2.2713   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7897   -0.8319    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -1.1957   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -4.4747   -3.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -1.9457   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -2.4333   -2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -3.4287   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    1.1349   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    2.0013   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438    1.8894   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445    2.4895   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7556    3.1767   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6362   -1.3577    2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574   -2.0237    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058   -2.4493    2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -1.7884    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.0982    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    2.1616    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    1.8782    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    2.7107    1.9834 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 17 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
 23 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 19 31  2  0
 31 32  1  0
 10 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36  3  1  0
 35  8  1  0
 31 11  1  0
 29 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 30 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpicolinic acid	ChEBI
Rufocromomicina	ChEBI
Rufocromomycin	ChEBI
Rufocromomycine	ChEBI
Rufocromomycinum	ChEBI
Streptonigran	ChEBI
Nigrin	Kegg
5-Amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpicolinate	Generator
Brunemycin	MeSH
Bruneomycin	MeSH

Chemical Formula

C₂₅H₂₂N₄O₈

Average Molecular Weight

506.471

Monoisotopic Molecular Weight

506.143763684

IUPAC Name

5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid

Traditional Name

nigrin

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C(O)=C1OC)C1=C(N)C(=NC(C(O)=O)=C1C)C1=CC=C2C(=O)C(OC)=C(N)C(=O)C2=N1

InChI Identifier

InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)

InChI Key

PVYJZLYGTZKPJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

4-phenylpyridine
Quinoline quinone
Bipyridine
Methoxyphenol
Dihydroquinoline
Dimethoxybenzene
O-dimethoxybenzene
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Aryl ketone
Methylpyridine
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Aminopyridine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous amide
Vinylogous ester
Ketone
Amino acid or derivatives
Amino acid
Azacycle
Carboxylic acid derivative
Carboxylic acid
Enamine
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pyridines (CHEBI:9287 )
quinolone (CHEBI:9287 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.4	ALOGPS
logP	0.26	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.17	ChemAxon
pKa (Strongest Basic)	4.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	197.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.9 m³·mol⁻¹	ChemAxon
Polarizability	51.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	211.959	30932474
DeepCCS	[M-H]-	209.564	30932474
DeepCCS	[M-2H]-	242.448	30932474
DeepCCS	[M+Na]+	217.872	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.6	32859911
AllCCS	[M+NH4]+	216.8	32859911
AllCCS	[M+Na]+	217.2	32859911
AllCCS	[M-H]-	211.5	32859911
AllCCS	[M+Na-2H]-	212.2	32859911
AllCCS	[M+HCOO]-	213.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.53 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4479 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2063.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	198.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	72.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	384.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	497.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	185.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	910.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	432.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1427.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	311.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	369.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	376.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	228.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	199.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
streptonigrin	COC1=CC=C(C(O)=C1OC)C1=C(N)C(=NC(C(O)=O)=C1C)C1=CC=C2C(=O)C(OC)=C(N)C(=O)C2=N1	5615.1	Standard polar	33892256
streptonigrin	COC1=CC=C(C(O)=C1OC)C1=C(N)C(=NC(C(O)=O)=C1C)C1=CC=C2C(=O)C(OC)=C(N)C(=O)C2=N1	4020.6	Standard non polar	33892256
streptonigrin	COC1=CC=C(C(O)=C1OC)C1=C(N)C(=NC(C(O)=O)=C1C)C1=CC=C2C(=O)C(OC)=C(N)C(=O)C2=N1	4584.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
streptonigrin,3TMS,isomer #1	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N)=CC=C2C1=O	4393.7	Semi standard non polar	33892256
streptonigrin,3TMS,isomer #1	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N)=CC=C2C1=O	4294.8	Standard non polar	33892256
streptonigrin,3TMS,isomer #1	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N)=CC=C2C1=O	6525.0	Standard polar	33892256
streptonigrin,3TMS,isomer #10	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4411.0	Semi standard non polar	33892256
streptonigrin,3TMS,isomer #10	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4481.6	Standard non polar	33892256
streptonigrin,3TMS,isomer #10	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	6359.0	Standard polar	33892256
streptonigrin,3TMS,isomer #2	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	4357.4	Semi standard non polar	33892256
streptonigrin,3TMS,isomer #2	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	4432.3	Standard non polar	33892256
streptonigrin,3TMS,isomer #2	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	6619.0	Standard polar	33892256
streptonigrin,3TMS,isomer #3	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	4406.1	Semi standard non polar	33892256
streptonigrin,3TMS,isomer #3	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	4379.3	Standard non polar	33892256
streptonigrin,3TMS,isomer #3	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	6316.5	Standard polar	33892256
streptonigrin,3TMS,isomer #4	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N)=CC=C2C1=O	4350.5	Semi standard non polar	33892256
streptonigrin,3TMS,isomer #4	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N)=CC=C2C1=O	4345.5	Standard non polar	33892256
streptonigrin,3TMS,isomer #4	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N)=CC=C2C1=O	6238.5	Standard polar	33892256
streptonigrin,3TMS,isomer #5	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4331.2	Semi standard non polar	33892256
streptonigrin,3TMS,isomer #5	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4464.9	Standard non polar	33892256
streptonigrin,3TMS,isomer #5	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	6600.2	Standard polar	33892256
streptonigrin,3TMS,isomer #6	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C)=CC=C2C1=O	4449.2	Semi standard non polar	33892256
streptonigrin,3TMS,isomer #6	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C)=CC=C2C1=O	4420.1	Standard non polar	33892256
streptonigrin,3TMS,isomer #6	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C)=CC=C2C1=O	6439.1	Standard polar	33892256
streptonigrin,3TMS,isomer #7	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N)=CC=C2C1=O	4370.2	Semi standard non polar	33892256
streptonigrin,3TMS,isomer #7	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N)=CC=C2C1=O	4377.0	Standard non polar	33892256
streptonigrin,3TMS,isomer #7	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N)=CC=C2C1=O	6406.6	Standard polar	33892256
streptonigrin,3TMS,isomer #8	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4336.5	Semi standard non polar	33892256
streptonigrin,3TMS,isomer #8	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4492.3	Standard non polar	33892256
streptonigrin,3TMS,isomer #8	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	6671.1	Standard polar	33892256
streptonigrin,3TMS,isomer #9	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C)=CC=C2C1=O	4397.3	Semi standard non polar	33892256
streptonigrin,3TMS,isomer #9	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C)=CC=C2C1=O	4516.8	Standard non polar	33892256
streptonigrin,3TMS,isomer #9	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C)=CC=C2C1=O	6046.6	Standard polar	33892256
streptonigrin,4TMS,isomer #1	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	4369.8	Semi standard non polar	33892256
streptonigrin,4TMS,isomer #1	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	4348.5	Standard non polar	33892256
streptonigrin,4TMS,isomer #1	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	5991.5	Standard polar	33892256
streptonigrin,4TMS,isomer #2	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N)=CC=C2C1=O	4300.1	Semi standard non polar	33892256
streptonigrin,4TMS,isomer #2	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N)=CC=C2C1=O	4310.8	Standard non polar	33892256
streptonigrin,4TMS,isomer #2	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N)=CC=C2C1=O	6019.6	Standard polar	33892256
streptonigrin,4TMS,isomer #3	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4255.6	Semi standard non polar	33892256
streptonigrin,4TMS,isomer #3	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4451.5	Standard non polar	33892256
streptonigrin,4TMS,isomer #3	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	6270.5	Standard polar	33892256
streptonigrin,4TMS,isomer #4	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	4333.2	Semi standard non polar	33892256
streptonigrin,4TMS,isomer #4	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	4438.4	Standard non polar	33892256
streptonigrin,4TMS,isomer #4	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	5607.6	Standard polar	33892256
streptonigrin,4TMS,isomer #5	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4327.2	Semi standard non polar	33892256
streptonigrin,4TMS,isomer #5	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4457.4	Standard non polar	33892256
streptonigrin,4TMS,isomer #5	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	5902.6	Standard polar	33892256
streptonigrin,4TMS,isomer #6	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C)=CC=C2C1=O	4342.3	Semi standard non polar	33892256
streptonigrin,4TMS,isomer #6	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C)=CC=C2C1=O	4488.7	Standard non polar	33892256
streptonigrin,4TMS,isomer #6	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C)=CC=C2C1=O	5711.8	Standard polar	33892256
streptonigrin,4TMS,isomer #7	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4351.4	Semi standard non polar	33892256
streptonigrin,4TMS,isomer #7	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4499.6	Standard non polar	33892256
streptonigrin,4TMS,isomer #7	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	5963.9	Standard polar	33892256
streptonigrin,4TMS,isomer #8	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4338.3	Semi standard non polar	33892256
streptonigrin,4TMS,isomer #8	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4564.7	Standard non polar	33892256
streptonigrin,4TMS,isomer #8	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	5663.8	Standard polar	33892256
streptonigrin,5TMS,isomer #1	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	4314.5	Semi standard non polar	33892256
streptonigrin,5TMS,isomer #1	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	4384.9	Standard non polar	33892256
streptonigrin,5TMS,isomer #1	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N[Si](C)(C)C)=CC=C2C1=O	5377.9	Standard polar	33892256
streptonigrin,5TMS,isomer #2	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4317.0	Semi standard non polar	33892256
streptonigrin,5TMS,isomer #2	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4431.2	Standard non polar	33892256
streptonigrin,5TMS,isomer #2	COC1=C(N[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	5609.4	Standard polar	33892256
streptonigrin,5TMS,isomer #3	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4301.9	Semi standard non polar	33892256
streptonigrin,5TMS,isomer #3	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4517.5	Standard non polar	33892256
streptonigrin,5TMS,isomer #3	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	5307.9	Standard polar	33892256
streptonigrin,5TMS,isomer #4	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4321.9	Semi standard non polar	33892256
streptonigrin,5TMS,isomer #4	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	4569.2	Standard non polar	33892256
streptonigrin,5TMS,isomer #4	COC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C)[Si](C)(C)C)=CC=C2C1=O	5356.8	Standard polar	33892256
streptonigrin,3TBDMS,isomer #1	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N)=CC=C2C1=O	4868.9	Semi standard non polar	33892256
streptonigrin,3TBDMS,isomer #1	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N)=CC=C2C1=O	4741.5	Standard non polar	33892256
streptonigrin,3TBDMS,isomer #1	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N)=CC=C2C1=O	6364.3	Standard polar	33892256
streptonigrin,3TBDMS,isomer #10	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4876.4	Semi standard non polar	33892256
streptonigrin,3TBDMS,isomer #10	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4972.4	Standard non polar	33892256
streptonigrin,3TBDMS,isomer #10	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C1=O	6160.8	Standard polar	33892256
streptonigrin,3TBDMS,isomer #2	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4801.1	Semi standard non polar	33892256
streptonigrin,3TBDMS,isomer #2	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4916.4	Standard non polar	33892256
streptonigrin,3TBDMS,isomer #2	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	6487.0	Standard polar	33892256
streptonigrin,3TBDMS,isomer #3	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4871.0	Semi standard non polar	33892256
streptonigrin,3TBDMS,isomer #3	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4889.2	Standard non polar	33892256
streptonigrin,3TBDMS,isomer #3	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	6151.8	Standard polar	33892256
streptonigrin,3TBDMS,isomer #4	COC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N)=CC=C2C1=O	4859.6	Semi standard non polar	33892256
streptonigrin,3TBDMS,isomer #4	COC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N)=CC=C2C1=O	4788.3	Standard non polar	33892256
streptonigrin,3TBDMS,isomer #4	COC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N)=CC=C2C1=O	6076.8	Standard polar	33892256
streptonigrin,3TBDMS,isomer #5	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4809.1	Semi standard non polar	33892256
streptonigrin,3TBDMS,isomer #5	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4962.5	Standard non polar	33892256
streptonigrin,3TBDMS,isomer #5	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O[Si](C)(C)C(C)(C)C)=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C1=O	6431.9	Standard polar	33892256
streptonigrin,3TBDMS,isomer #6	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4866.3	Semi standard non polar	33892256
streptonigrin,3TBDMS,isomer #6	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4927.7	Standard non polar	33892256
streptonigrin,3TBDMS,isomer #6	COC1=C(N[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	6243.3	Standard polar	33892256
streptonigrin,3TBDMS,isomer #7	COC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N)=CC=C2C1=O	4831.1	Semi standard non polar	33892256
streptonigrin,3TBDMS,isomer #7	COC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N)=CC=C2C1=O	4820.7	Standard non polar	33892256
streptonigrin,3TBDMS,isomer #7	COC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N)=CC=C2C1=O	6214.8	Standard polar	33892256
streptonigrin,3TBDMS,isomer #8	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4799.2	Semi standard non polar	33892256
streptonigrin,3TBDMS,isomer #8	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4986.1	Standard non polar	33892256
streptonigrin,3TBDMS,isomer #8	COC1=C(N)C(=O)C2=NC(C3=NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2C1=O	6476.6	Standard polar	33892256
streptonigrin,3TBDMS,isomer #9	COC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	4874.6	Semi standard non polar	33892256
streptonigrin,3TBDMS,isomer #9	COC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	5013.1	Standard non polar	33892256
streptonigrin,3TBDMS,isomer #9	COC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C2=NC(C3=NC(C(=O)O)=C(C)C(C4=CC=C(OC)C(OC)=C4O)=C3N[Si](C)(C)C(C)(C)C)=CC=C2C1=O	5915.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Streptonigrin GC-MS (TBDMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Streptonigrin 10V, Positive-QTOF	splash10-06rf-0000920000-870499c906f05730ab25	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Streptonigrin 20V, Positive-QTOF	splash10-03dl-0000900000-1c8a37effe344419c1bd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Streptonigrin 40V, Positive-QTOF	splash10-01pc-0009400000-c8c623f4ea722fcabb4c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Streptonigrin 10V, Negative-QTOF	splash10-0a4i-1001980000-e16188a5196f51319565	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Streptonigrin 20V, Negative-QTOF	splash10-00dr-4000910000-b2810f813cbe8942e6bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Streptonigrin 40V, Negative-QTOF	splash10-00di-4002900000-417b569b19b1e81d662e	2016-08-03	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

9287

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 Streptonigrin (HMDB0258512)

MOL for HMDB0258512 (Streptonigrin)

3D MOL for HMDB0258512 (Streptonigrin)

3D SDF for HMDB0258512 (Streptonigrin)

3D-SDF for HMDB0258512 (Streptonigrin)

PDB for HMDB0258512 (Streptonigrin)

3D PDB for HMDB0258512 (Streptonigrin)

SMILES for HMDB0258512 (Streptonigrin)

INCHI for HMDB0258512 (Streptonigrin)

Structure for HMDB0258512 (Streptonigrin)

3D Structure for HMDB0258512 (Streptonigrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra