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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:28 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030532

Secondary Accession Numbers

HMDB30532

Metabolite Identification

Common Name

Agrocin 84

Description

Agrocin 84, also known as agrocin, belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on Agrocin 84.

Structure

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


  Mrv0541 02241218082D          

 46 49  0  0  0  0            999 V2000
   -0.2453   -2.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -4.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -2.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -0.8614    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -0.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -1.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853   -1.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    0.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    0.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    0.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    2.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    4.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.6683    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    3.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    3.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    4.1458    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  1  0  0  0  0
  3 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  9 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
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 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 41  1  0  0  0  0
 31 32  2  0  0  0  0
 31 44  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 45  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0030532
     RDKit          3D
Agrocin 84
 82 85  0  0  0  0  0  0  0  0999 V2000
   11.9942   -0.2886    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -0.9283   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642   -2.1537    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8511    0.0765   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332    1.1398   -1.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    0.5575    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    1.1591    1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    1.4746    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666    2.6406    0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526    1.0351   -0.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    2.0980   -1.1777 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0042    3.4805   -0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    2.2408   -2.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    1.4721   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.0786   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4119   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.0596    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.0411    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    2.3052    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.8385    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    0.0921    0.5322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.2244    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -1.5084    0.9732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -0.3662    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.0953    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.1125    1.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4508    0.9366    1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806   -1.3124    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4547   -1.2018    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0224   -0.4137   -0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3854   -0.6358   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2307    0.0258   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4724   -3.5102   -0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3931   -0.2577   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4880    3.2226    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
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 36 76  1  0
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 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 43 82  1  0
M  END


  Mrv0541 02241218082D          

 46 49  0  0  0  0            999 V2000
   -0.2453   -2.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7088   -1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1194   -2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -2.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1341   -0.8614    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6566   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2313    0.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    0.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    2.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    4.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.6683    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    3.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    3.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    4.1458    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  1  0  0  0  0
  3 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 41  1  0  0  0  0
 31 32  2  0  0  0  0
 31 44  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 45  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030532

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)C(O)C(=O)NP(O)(=O)OCC1CC(O)C(O1)N1C=NC2=C1N=CN=C2NP(O)(=O)OC1OC(C(O)CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N6O16P2/c1-8(2)13(32)15(34)20(36)27-45(37,38)41-5-9-3-10(30)21(42-9)28-7-25-12-18(23-6-24-19(12)28)26-46(39,40)44-22-16(35)14(33)17(43-22)11(31)4-29/h6-11,13-17,21-22,29-35H,3-5H2,1-2H3,(H2,27,36,37,38)(H2,23,24,26,39,40)

> <INCHI_KEY>
FIMRCGIHIAIVOL-UHFFFAOYSA-N

> <FORMULA>
C22H36N6O16P2

> <MOLECULAR_WEIGHT>
702.4994

> <EXACT_MASS>
702.166302158

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
64.0553144385569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({9-[5-({[(2,3-dihydroxy-4-methylpentanamido)(hydroxy)phosphoryl]oxy}methyl)-3-hydroxyoxolan-2-yl]-9H-purin-6-yl}amino)({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-7.572016277094569

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4488622298663207

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8122740230631469

> <JCHEM_PKA_STRONGEST_BASIC>
3.93270209364247

> <JCHEM_POLAR_SURFACE_AREA>
337.85999999999996

> <JCHEM_REFRACTIVITY>
147.47449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{9-[5-({[2,3-dihydroxy-4-methylpentanamido(hydroxy)phosphoryl]oxy}methyl)-3-hydroxyoxolan-2-yl]purin-6-yl}amino[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030532
     RDKit          3D
Agrocin 84
 82 85  0  0  0  0  0  0  0  0999 V2000
   11.9942   -0.2886    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -0.9283   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642   -2.1537    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8511    0.0765   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332    1.1398   -1.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    0.5575    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    1.1591    1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    1.4746    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666    2.6406    0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526    1.0351   -0.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    2.0980   -1.1777 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0042    3.4805   -0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    2.2408   -2.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    1.4721   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.0786   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4119   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.0596    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.0411    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    2.3052    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.8385    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    0.0921    0.5322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.2244    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -1.5084    0.9732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -0.3662    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.0953    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.1125    1.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2564   -0.7100    1.5845 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7463   -1.4993    2.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    0.9366    1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806   -1.3124    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4547   -1.2018    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0224   -0.4137   -0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3854   -0.6358   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2307    0.0258   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9488   -0.4148   -2.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1825    1.5140   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9274    1.9863   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4572   -2.1364   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2849   -2.5795   -1.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1699   -2.5082    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4724   -3.5102   -0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.1828    0.9890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    2.1874    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    1.8846    0.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    0.6381    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.0901   -0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0540    0.8166    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799   -0.4422    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9846   -0.6906    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4010   -1.2324   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115   -2.0174    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9632   -3.0669   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3349   -2.3792   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.4280   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0512    2.0152   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288   -0.3557    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191    1.8051    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    0.0717   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    1.8841   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -0.2577   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -0.3033   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -1.5259   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.9050    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    0.3975    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.8398    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.9640    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    1.8182   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.9677    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -2.1118    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819    1.3661    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6733   -0.7127    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6398   -0.2744    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2919   -0.2862   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2363    0.1649   -3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3912    1.7126   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0014    2.0313   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5800    2.5620   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3455   -2.5639   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4232   -2.1476   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4930   -2.8097    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4409   -4.2982    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    3.2226    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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  8  9  2  0
  8 10  1  0
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 41 81  1  0
 43 82  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.458  -5.439   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.919  -6.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.297  -7.432   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.604  -8.964   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.056  -2.681   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.750  -4.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.823  -5.286   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.355  -5.132   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -5.056  -0.382   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -3.984  -1.608   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -2.911  -2.681   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.758  -0.535   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.226  -0.995   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.765  -2.528   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.612  -2.988   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.839  -1.915   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.378  -0.535   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.153   0.076   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.153   1.609   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.378   1.915   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.298   0.689   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.831   0.537   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.904  -0.689   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.284  -0.076   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.750   1.762   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.284   1.455   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.355   2.528   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.355   4.061   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.597  -2.221   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       4.597   5.593   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.218   4.674   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.218   3.142   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.071   6.513   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.154   7.432   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.001   8.964   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.669  -8.044   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.056  -6.666   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.524  -6.359   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.370  -4.827   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.363   3.601   0.000  0.00  0.00           O+0
HETATM   41  P   UNK     0       5.977   4.981   0.000  0.00  0.00           P+0
HETATM   42  O   UNK     0       6.743   6.359   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.461   4.367   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.839   5.286   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.685   6.819   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.912   7.739   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3                                                            
CONECT    5    6   10                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    5    9   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   17   20   22                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   26                                                       
CONECT   25   22   26                                                       
CONECT   26   24   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   41                                                       
CONECT   29   23                                                            
CONECT   30   31   41                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   33   35   45                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37    7   36   38                                                  
CONECT   38    3   37   39                                                  
CONECT   39    6   38                                                       
CONECT   40   41                                                            
CONECT   41   28   30   40   42                                             
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   31   43   45                                                  
CONECT   45   34   44   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0030532
HETATM    1  C1  UNL     1      11.994  -0.289   0.356  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.931  -0.928  -0.499  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.364  -2.154   0.153  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.851   0.077  -0.805  1.00  0.00           C  
HETATM    5  O1  UNL     1      10.433   1.140  -1.485  1.00  0.00           O  
HETATM    6  C5  UNL     1       9.181   0.557   0.470  1.00  0.00           C  
HETATM    7  O2  UNL     1      10.071   1.159   1.330  1.00  0.00           O  
HETATM    8  C6  UNL     1       8.076   1.475   0.129  1.00  0.00           C  
HETATM    9  O3  UNL     1       8.067   2.641   0.631  1.00  0.00           O  
HETATM   10  N1  UNL     1       7.053   1.035  -0.750  1.00  0.00           N  
HETATM   11  P1  UNL     1       5.724   2.098  -1.178  1.00  0.00           P  
HETATM   12  O4  UNL     1       6.004   3.481  -0.608  1.00  0.00           O  
HETATM   13  O5  UNL     1       5.633   2.241  -2.861  1.00  0.00           O  
HETATM   14  O6  UNL     1       4.317   1.472  -0.525  1.00  0.00           O  
HETATM   15  C7  UNL     1       4.264   0.079  -0.623  1.00  0.00           C  
HETATM   16  C8  UNL     1       2.968  -0.412  -0.014  1.00  0.00           C  
HETATM   17  C9  UNL     1       2.913  -0.060   1.441  1.00  0.00           C  
HETATM   18  C10 UNL     1       1.889   1.041   1.501  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.449   2.305   1.611  1.00  0.00           O  
HETATM   20  C11 UNL     1       1.112   0.838   0.240  1.00  0.00           C  
HETATM   21  N2  UNL     1      -0.119   0.092   0.532  1.00  0.00           N  
HETATM   22  C12 UNL     1      -0.275  -1.224   0.732  1.00  0.00           C  
HETATM   23  N3  UNL     1      -1.582  -1.508   0.973  1.00  0.00           N  
HETATM   24  C13 UNL     1      -2.270  -0.366   0.927  1.00  0.00           C  
HETATM   25  C14 UNL     1      -3.607  -0.095   1.098  1.00  0.00           C  
HETATM   26  N4  UNL     1      -4.566  -1.112   1.382  1.00  0.00           N  
HETATM   27  P2  UNL     1      -6.256  -0.710   1.585  1.00  0.00           P  
HETATM   28  O8  UNL     1      -6.746  -1.499   2.794  1.00  0.00           O  
HETATM   29  O9  UNL     1      -6.451   0.937   1.797  1.00  0.00           O  
HETATM   30  O10 UNL     1      -7.081  -1.312   0.246  1.00  0.00           O  
HETATM   31  C15 UNL     1      -8.455  -1.202   0.347  1.00  0.00           C  
HETATM   32  O11 UNL     1      -9.022  -0.414  -0.625  1.00  0.00           O  
HETATM   33  C16 UNL     1     -10.385  -0.636  -0.437  1.00  0.00           C  
HETATM   34  C17 UNL     1     -11.231   0.026  -1.495  1.00  0.00           C  
HETATM   35  O12 UNL     1     -10.949  -0.415  -2.765  1.00  0.00           O  
HETATM   36  C18 UNL     1     -11.183   1.514  -1.327  1.00  0.00           C  
HETATM   37  O13 UNL     1      -9.927   1.986  -1.634  1.00  0.00           O  
HETATM   38  C19 UNL     1     -10.457  -2.136  -0.493  1.00  0.00           C  
HETATM   39  O14 UNL     1     -10.285  -2.580  -1.812  1.00  0.00           O  
HETATM   40  C20 UNL     1      -9.170  -2.508   0.253  1.00  0.00           C  
HETATM   41  O15 UNL     1      -8.472  -3.510  -0.371  1.00  0.00           O  
HETATM   42  N5  UNL     1      -4.005   1.183   0.989  1.00  0.00           N  
HETATM   43  C21 UNL     1      -3.140   2.187   0.721  1.00  0.00           C  
HETATM   44  N6  UNL     1      -1.849   1.885   0.561  1.00  0.00           N  
HETATM   45  C22 UNL     1      -1.346   0.638   0.650  1.00  0.00           C  
HETATM   46  O16 UNL     1       1.858   0.090  -0.627  1.00  0.00           O  
HETATM   47  H1  UNL     1      12.054   0.817   0.138  1.00  0.00           H  
HETATM   48  H2  UNL     1      11.780  -0.442   1.425  1.00  0.00           H  
HETATM   49  H3  UNL     1      12.985  -0.691   0.122  1.00  0.00           H  
HETATM   50  H4  UNL     1      11.401  -1.232  -1.453  1.00  0.00           H  
HETATM   51  H5  UNL     1      10.312  -2.017   1.246  1.00  0.00           H  
HETATM   52  H6  UNL     1      10.963  -3.067  -0.075  1.00  0.00           H  
HETATM   53  H7  UNL     1       9.335  -2.379  -0.199  1.00  0.00           H  
HETATM   54  H8  UNL     1       9.062  -0.428  -1.397  1.00  0.00           H  
HETATM   55  H9  UNL     1      10.051   2.015  -1.221  1.00  0.00           H  
HETATM   56  H10 UNL     1       8.729  -0.356   0.941  1.00  0.00           H  
HETATM   57  H11 UNL     1       9.619   1.805   1.925  1.00  0.00           H  
HETATM   58  H12 UNL     1       7.101   0.072  -1.137  1.00  0.00           H  
HETATM   59  H13 UNL     1       4.787   1.884  -3.231  1.00  0.00           H  
HETATM   60  H14 UNL     1       4.393  -0.258  -1.659  1.00  0.00           H  
HETATM   61  H15 UNL     1       5.106  -0.303  -0.004  1.00  0.00           H  
HETATM   62  H16 UNL     1       2.938  -1.526  -0.082  1.00  0.00           H  
HETATM   63  H17 UNL     1       2.639  -0.905   2.082  1.00  0.00           H  
HETATM   64  H18 UNL     1       3.884   0.397   1.789  1.00  0.00           H  
HETATM   65  H19 UNL     1       1.227   0.840   2.368  1.00  0.00           H  
HETATM   66  H20 UNL     1       1.741   2.964   1.391  1.00  0.00           H  
HETATM   67  H21 UNL     1       0.809   1.818  -0.231  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.508  -1.968   0.710  1.00  0.00           H  
HETATM   69  H23 UNL     1      -4.259  -2.112   1.472  1.00  0.00           H  
HETATM   70  H24 UNL     1      -6.482   1.366   0.901  1.00  0.00           H  
HETATM   71  H25 UNL     1      -8.673  -0.713   1.341  1.00  0.00           H  
HETATM   72  H26 UNL     1     -10.640  -0.274   0.560  1.00  0.00           H  
HETATM   73  H27 UNL     1     -12.292  -0.286  -1.274  1.00  0.00           H  
HETATM   74  H28 UNL     1     -10.236   0.165  -3.169  1.00  0.00           H  
HETATM   75  H29 UNL     1     -11.391   1.713  -0.236  1.00  0.00           H  
HETATM   76  H30 UNL     1     -12.001   2.031  -1.869  1.00  0.00           H  
HETATM   77  H31 UNL     1      -9.580   2.562  -0.933  1.00  0.00           H  
HETATM   78  H32 UNL     1     -11.346  -2.564  -0.008  1.00  0.00           H  
HETATM   79  H33 UNL     1      -9.423  -2.148  -2.114  1.00  0.00           H  
HETATM   80  H34 UNL     1      -9.493  -2.810   1.289  1.00  0.00           H  
HETATM   81  H35 UNL     1      -8.441  -4.298   0.251  1.00  0.00           H  
HETATM   82  H36 UNL     1      -3.488   3.223   0.636  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    4   50
CONECT    3   51   52   53
CONECT    4    5    6   54
CONECT    5   55
CONECT    6    7    8   56
CONECT    7   57
CONECT    8    9    9   10
CONECT   10   11   58
CONECT   11   12   12   13   14
CONECT   13   59
CONECT   14   15
CONECT   15   16   60   61
CONECT   16   17   46   62
CONECT   17   18   63   64
CONECT   18   19   20   65
CONECT   19   66
CONECT   20   21   46   67
CONECT   21   22   45
CONECT   22   23   23   68
CONECT   23   24
CONECT   24   25   25   45
CONECT   25   26   42
CONECT   26   27   69
CONECT   27   28   28   29   30
CONECT   29   70
CONECT   30   31
CONECT   31   32   40   71
CONECT   32   33
CONECT   33   34   38   72
CONECT   34   35   36   73
CONECT   35   74
CONECT   36   37   75   76
CONECT   37   77
CONECT   38   39   40   78
CONECT   39   79
CONECT   40   41   80
CONECT   41   81
CONECT   42   43   43
CONECT   43   44   82
CONECT   44   45   45
END

HMDB0030532
     RDKit          3D
Agrocin 84
 82 85  0  0  0  0  0  0  0  0999 V2000
   11.9942   -0.2886    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -0.9283   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642   -2.1537    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8511    0.0765   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332    1.1398   -1.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    0.5575    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    1.1591    1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    1.4746    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666    2.6406    0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526    1.0351   -0.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    2.0980   -1.1777 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0042    3.4805   -0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    2.2408   -2.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    1.4721   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.0786   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4119   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.0596    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.0411    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    2.3052    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.8385    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    0.0921    0.5322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.2244    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -1.5084    0.9732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -0.3662    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.0953    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.1125    1.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2564   -0.7100    1.5845 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7463   -1.4993    2.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    0.9366    1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806   -1.3124    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4547   -1.2018    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0224   -0.4137   -0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3854   -0.6358   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2307    0.0258   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9488   -0.4148   -2.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1825    1.5140   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9274    1.9863   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4572   -2.1364   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2849   -2.5795   -1.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1699   -2.5082    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4724   -3.5102   -0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    1.1828    0.9890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    2.1874    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    1.8846    0.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    0.6381    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.0901   -0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0540    0.8166    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799   -0.4422    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9846   -0.6906    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4010   -1.2324   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115   -2.0174    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9632   -3.0669   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3349   -2.3792   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.4280   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0512    2.0152   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7288   -0.3557    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191    1.8051    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    0.0717   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    1.8841   -3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -0.2577   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -0.3033   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -1.5259   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.9050    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    0.3975    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.8398    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.9640    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    1.8182   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.9677    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -2.1118    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819    1.3661    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6733   -0.7127    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6398   -0.2744    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2919   -0.2862   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2363    0.1649   -3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3912    1.7126   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0014    2.0313   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5800    2.5620   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3455   -2.5639   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4232   -2.1476   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4930   -2.8097    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4409   -4.2982    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    3.2226    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 25 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 20 46  1  0
 46 16  1  0
 45 21  1  0
 45 24  1  0
 40 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
  7 57  1  0
 10 58  1  0
 13 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 26 69  1  0
 29 70  1  0
 31 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 43 82  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Agrocin	HMDB
N-{[(5-{6-[({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}(hydroxy)phosphoryl)amino]-9H-purin-9-yl}-4-hydroxyoxolan-2-yl)methoxy](hydroxy)phosphoryl}-2,3-dihydroxy-4-methylpentanimidate	HMDB
Agrocin 84	MeSH

Chemical Formula

C₂₂H₃₆N₆O₁₆P₂

Average Molecular Weight

702.4994

Monoisotopic Molecular Weight

702.166302158

IUPAC Name

({9-[5-({[(2,3-dihydroxy-4-methylpentanamido)(hydroxy)phosphoryl]oxy}methyl)-3-hydroxyoxolan-2-yl]-9H-purin-6-yl}amino)({[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy})phosphinic acid

Traditional Name

{9-[5-({[2,3-dihydroxy-4-methylpentanamido(hydroxy)phosphoryl]oxy}methyl)-3-hydroxyoxolan-2-yl]purin-6-yl}amino[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxyphosphinic acid

CAS Registry Number

59111-78-3

SMILES

CC(C)C(O)C(O)C(=O)NP(O)(=O)OCC1CC(O)C(O1)N1C=NC2=C1N=CN=C2NP(O)(=O)OC1OC(C(O)CO)C(O)C1O

InChI Identifier

InChI=1S/C22H36N6O16P2/c1-8(2)13(32)15(34)20(36)27-45(37,38)41-5-9-3-10(30)21(42-9)28-7-25-12-18(23-6-24-19(12)28)26-46(39,40)44-22-16(35)14(33)17(43-22)11(31)4-29/h6-11,13-17,21-22,29-35H,3-5H2,1-2H3,(H2,27,36,37,38)(H2,23,24,26,39,40)

InChI Key

FIMRCGIHIAIVOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purines and purine derivatives

Alternative Parents

Substituents

Purine
Phosphoric monoester monoamide
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Organic phosphoric acid amide
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Azacycle
Oxacycle
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030532)
Cytoplasm (HMDB: HMDB0030532)

Source

Endogenous

Endogenous (HMDB: HMDB0030532)

Exogenous

Food

Food (HMDB: HMDB0030532)

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
Water Solubility	4.34 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-7.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.81	ChemAxon
pKa (Strongest Basic)	3.93	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	337.86 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	147.47 m³·mol⁻¹	ChemAxon
Polarizability	64.06 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	251.007	31661259
DarkChem	[M-H]-	241.677	31661259
DeepCCS	[M+H]+	226.376	30932474
DeepCCS	[M-H]-	224.48	30932474
DeepCCS	[M-2H]-	257.721	30932474
DeepCCS	[M+Na]+	232.019	30932474
AllCCS	[M+H]+	237.5	32859911
AllCCS	[M+H-H2O]+	237.2	32859911
AllCCS	[M+NH4]+	237.8	32859911
AllCCS	[M+Na]+	237.9	32859911
AllCCS	[M-H]-	236.0	32859911
AllCCS	[M+Na-2H]-	238.4	32859911
AllCCS	[M+HCOO]-	241.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Agrocin 84	CC(C)C(O)C(O)C(=O)NP(O)(=O)OCC1CC(O)C(O1)N1C=NC2=C1N=CN=C2NP(O)(=O)OC1OC(C(O)CO)C(O)C1O	5242.9	Standard polar	33892256
Agrocin 84	CC(C)C(O)C(O)C(=O)NP(O)(=O)OCC1CC(O)C(O1)N1C=NC2=C1N=CN=C2NP(O)(=O)OC1OC(C(O)CO)C(O)C1O	3505.5	Standard non polar	33892256
Agrocin 84	CC(C)C(O)C(O)C(=O)NP(O)(=O)OCC1CC(O)C(O1)N1C=NC2=C1N=CN=C2NP(O)(=O)OC1OC(C(O)CO)C(O)C1O	5822.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (Non-derivatized) - 70eV, Positive	splash10-003l-9110036000-1d6b25c636e29e481679	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agrocin 84 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	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 - Agrocin 84 10V, Positive-QTOF	splash10-03di-0174290000-7ddec5113cbe875a9918	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agrocin 84 20V, Positive-QTOF	splash10-03fr-4659120000-1a2d23f64b792d972de2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agrocin 84 40V, Positive-QTOF	splash10-03di-7197200000-e84a5877452dd21b09f2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agrocin 84 10V, Negative-QTOF	splash10-0zn9-2222049200-45bf2561f6d152e9d581	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agrocin 84 20V, Negative-QTOF	splash10-004i-6549042000-138305592e0a4bcd8022	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agrocin 84 40V, Negative-QTOF	splash10-056s-5971000000-da2607b85962b939a6ed	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agrocin 84 10V, Positive-QTOF	splash10-0zmr-1000094400-f471a231e984ed2d345b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agrocin 84 20V, Positive-QTOF	splash10-0kdi-3106291300-40f0ae16a5573a54935f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agrocin 84 40V, Positive-QTOF	splash10-05r3-7005922000-c1f51576ee913ba097f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agrocin 84 10V, Negative-QTOF	splash10-0udi-0000091700-18df27cbe1583870ef18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agrocin 84 20V, Negative-QTOF	splash10-0lyc-3100190000-12d8b5ea3290ef8ae051	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agrocin 84 40V, Negative-QTOF	splash10-004i-9302140100-c4ad0cc2250f1c453b93	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002405

KNApSAcK ID

C00018184

Chemspider ID

10618714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14213375

PDB ID

Not Available

ChEBI ID

Not Available

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

Kim H, Farrand SK: Characterization of the acc operon from the nopaline-type Ti plasmid pTiC58, which encodes utilization of agrocinopines A and B and susceptibility to agrocin 84. J Bacteriol. 1997 Dec;179(23):7559-72. [PubMed:9393724 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Agrocin 84 (HMDB0030532)

MOL for HMDB0030532 (Agrocin 84)

3D MOL for HMDB0030532 (Agrocin 84)

3D SDF for HMDB0030532 (Agrocin 84)

3D-SDF for HMDB0030532 (Agrocin 84)

PDB for HMDB0030532 (Agrocin 84)

3D PDB for HMDB0030532 (Agrocin 84)

SMILES for HMDB0030532 (Agrocin 84)

INCHI for HMDB0030532 (Agrocin 84)

Structure for HMDB0030532 (Agrocin 84)

3D Structure for HMDB0030532 (Agrocin 84)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra