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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:16:01 UTC

Update Date

2021-09-26 22:58:12 UTC

HMDB ID

HMDB0248097

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alamandine

Description

Alamandine belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Alamandine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alamandine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alamandine 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


  Mrv1652309112103162D          

 61 63  0  0  0  0            999 V2000
   -1.2726   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    0.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    2.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    5.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    5.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    4.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    1.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    3.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811    4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    3.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646    2.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    1.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    2.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    4.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    4.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    1.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    0.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -0.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500   -2.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -3.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -1.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    1.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427    1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390    2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519    3.0470    0.0000 N   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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 48 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END

HMDB0248097
     RDKit          3D
Alamandine
123125  0  0  0  0  0  0  0  0999 V2000
   -6.3803   -3.1049    3.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -3.8454    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -3.8455    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -4.5983    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -2.5618    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -2.6210    0.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -1.8591    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.0450    2.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -1.9279    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -3.1991    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -3.3566    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -2.8046    1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.9379    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.6054    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -3.7096   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -4.1493   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -4.0336   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.7787    1.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.3006    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.8905   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    0.8723    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    0.6324    0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    1.2079   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    2.0816   -1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    0.7369   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    1.1415    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    0.7404    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    1.1643    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491    0.7867    2.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6316    1.5641    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9269    0.9621    2.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787    2.9693    2.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    1.3417   -2.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    0.6124   -2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -0.6211   -2.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.2308   -4.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    2.5217   -3.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    0.2654   -4.7886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    1.9779   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    2.0556   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    3.3229   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   -1.3520    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -0.2911    1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656   -1.1029    0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546    0.2733    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1246    0.4524    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5024    0.2218    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9012   -1.0189    2.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1844   -0.9351    3.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9630    0.3647    3.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543    1.0519    2.7877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603    0.4382   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322   -0.5932   -2.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040    1.6642   -2.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3795    1.8654   -3.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5464    2.7920   -3.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6297    3.6284   -2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    2.9953   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879    3.7858   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950    4.9857   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    3.2700   -2.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816   -3.4010    4.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509   -2.0270    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2637   -3.4510    4.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108   -3.5842    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564   -4.9467    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -4.5165    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -4.7368   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671   -5.6272    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621   -4.0312   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -2.2758    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -3.2629    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -2.0720   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -4.0947    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -3.1755    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -2.2669    2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.4922    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -3.0022   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -4.6734   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -4.4583   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -0.3162    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.3411    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -0.1315    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -0.3572   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    0.6352    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878    2.2399    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4290    1.2057   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8551   -0.3714    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.7425    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959    2.2635    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3397    0.5174    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4494    0.9531    3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2195    3.4770    3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8987    3.5470    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796    2.3702   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    1.4474   -4.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1027   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089    3.1596   -4.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624    2.3260   -3.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2545    0.6990   -5.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517   -0.1102   -4.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    1.6900   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.0829   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    2.7318   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    2.4015    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    3.9227    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    3.2997    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    3.9587   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732   -1.8096    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0320    1.0335    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6931   -0.2393   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4457    1.4528    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9712   -1.9266    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1217    0.7127    4.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3248    2.0778    2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    2.3496   -3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5554    0.9031   -4.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4809    2.1600   -3.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171    3.3737   -4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2851    4.6632   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6431    3.7229   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582    3.0586   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    3.8465   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
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 22 23  1  0
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 23 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
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 36 38  1  0
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 38100  1  0
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 39102  1  0
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 56119  1  0
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 57121  1  0
 58122  1  0
 61123  1  0
M  END


  Mrv1652309112103162D          

 61 63  0  0  0  0            999 V2000
   -1.2726   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    0.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    2.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    5.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    5.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    4.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    1.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    3.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811    4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    3.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646    2.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    1.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    2.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    4.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    4.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    1.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    0.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -0.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500   -2.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -3.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -1.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    1.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427    1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390    2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519    3.0470    0.0000 N   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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 48 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248097

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H62N12O9/c1-6-22(4)32(37(58)49-29(18-25-19-44-20-46-25)38(59)52-16-8-10-30(52)39(60)61)51-35(56)28(17-24-11-13-26(53)14-12-24)48-36(57)31(21(2)3)50-34(55)27(47-33(54)23(5)41)9-7-15-45-40(42)43/h11-14,19-23,27-32,53H,6-10,15-18,41H2,1-5H3,(H,44,46)(H,47,54)(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)(H4,42,43,45)

> <INCHI_KEY>
QVMYBFKDLPBYSO-UHFFFAOYSA-N

> <FORMULA>
C40H62N12O9

> <MOLECULAR_WEIGHT>
855.011

> <EXACT_MASS>
854.476271624

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
89.53154423364867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[2-(2-{2-[2-(2-aminopropanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl}pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-3.5056821677932115

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.498544903984692

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.132984229808487

> <JCHEM_PKA_STRONGEST_BASIC>
10.829622736508815

> <JCHEM_POLAR_SURFACE_AREA>
342.4399999999999

> <JCHEM_REFRACTIVITY>
221.8576000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[2-(2-{2-[2-(2-aminopropanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248097
     RDKit          3D
Alamandine
123125  0  0  0  0  0  0  0  0999 V2000
   -6.3803   -3.1049    3.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -3.8454    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -3.8455    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -4.5983    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -2.5618    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -2.6210    0.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -1.8591    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.0450    2.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -1.9279    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -3.1991    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -3.3566    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -2.8046    1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.9379    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.6054    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -3.7096   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -4.1493   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -4.0336   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.7787    1.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.3006    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.8905   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    0.8723    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    0.6324    0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    1.2079   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    2.0816   -1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    0.7369   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    1.1415    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    0.7404    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    1.1643    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491    0.7867    2.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6316    1.5641    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9269    0.9621    2.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787    2.9693    2.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1959    2.2635    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3397    0.5174    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4494    0.9531    3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2195    3.4770    3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8987    3.5470    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9607    1.4474   -4.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5624    2.3260   -3.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2545    0.6990   -5.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517   -0.1102   -4.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    1.6900   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.0829   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    2.7318   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    2.4015    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    3.9227    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    3.2997    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    3.9587   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732   -1.8096    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0320    1.0335    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6931   -0.2393   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4457    1.4528    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4809    2.1600   -3.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171    3.3737   -4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4010    3.8465   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.376  -0.078   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.006   1.417   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.526   1.844   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.584   0.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.156   3.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.266   4.406   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.896   5.901   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.745   3.979   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.855   5.047   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.041   6.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.767   7.713   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.292   7.925   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.562   9.441   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.204  10.166   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.094   9.098   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.705   3.125   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -6.444   5.688   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -6.233   7.213   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.618   7.886   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.686   6.776   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.961   5.418   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.633   4.032   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.169   3.922   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.770   2.757   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       1.323   3.766   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.433   2.698   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.063   1.203   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.913   3.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.283   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.173   5.688   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.693   5.261   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.584   6.328   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.954   7.823   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.433   8.251   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.543   7.183   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.156   8.891   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       5.022   2.057   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       6.502   2.484   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.872   3.979   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.612   1.417   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.242  -0.078   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.351  -1.146   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.762  -0.505   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       9.091   1.844   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      10.201   0.776   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.831  -0.719   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.681   1.203   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.790   0.135   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.420  -1.360   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.530  -2.427   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      13.160  -3.922   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      11.681  -4.350   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      11.311  -5.844   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      10.571  -3.282   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      12.050   2.698   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      13.530   3.125   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      14.640   2.057   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      13.900   4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.379   5.047   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      12.790   5.688   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    5   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   48   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

COMPND    HMDB0248097
HETATM    1  C1  UNL     1      -6.380  -3.105   3.442  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.376  -3.845   2.117  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.035  -3.846   1.480  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.168  -4.598   0.161  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.357  -2.562   1.419  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.006  -2.621   0.843  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.932  -1.859   1.308  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.108  -1.045   2.258  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.554  -1.928   0.766  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.115  -3.199   1.340  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.481  -3.357   0.864  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.508  -2.805   1.630  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.808  -2.938   1.225  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.129  -3.605   0.076  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.485  -3.710  -0.290  1.00  0.00           O  
HETATM   16  C13 UNL     1       3.129  -4.149  -0.680  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.814  -4.034  -0.303  1.00  0.00           C  
HETATM   18  N2  UNL     1       0.258  -0.779   1.107  1.00  0.00           N  
HETATM   19  C15 UNL     1       1.243  -0.301   0.197  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.444  -0.890  -0.916  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.089   0.872   0.446  1.00  0.00           C  
HETATM   22  N3  UNL     1       3.455   0.632   0.114  1.00  0.00           N  
HETATM   23  C17 UNL     1       4.277   1.208  -0.852  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.962   2.082  -1.681  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.719   0.737  -0.922  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.317   1.142   0.417  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.757   0.740   0.562  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.270   1.164   1.926  1.00  0.00           C  
HETATM   29  N4  UNL     1       9.649   0.787   2.119  1.00  0.00           N  
HETATM   30  C22 UNL     1      10.632   1.564   2.308  1.00  0.00           C  
HETATM   31  N5  UNL     1      11.927   0.962   2.479  1.00  0.00           N  
HETATM   32  N6  UNL     1      10.579   2.969   2.362  1.00  0.00           N  
HETATM   33  N7  UNL     1       6.371   1.342  -2.034  1.00  0.00           N  
HETATM   34  C23 UNL     1       7.151   0.612  -2.977  1.00  0.00           C  
HETATM   35  O5  UNL     1       7.276  -0.621  -2.803  1.00  0.00           O  
HETATM   36  C24 UNL     1       7.816   1.231  -4.145  1.00  0.00           C  
HETATM   37  C25 UNL     1       8.503   2.522  -3.887  1.00  0.00           C  
HETATM   38  N8  UNL     1       8.694   0.265  -4.789  1.00  0.00           N  
HETATM   39  C26 UNL     1       1.501   1.978  -0.484  1.00  0.00           C  
HETATM   40  C27 UNL     1       0.031   2.056  -0.020  1.00  0.00           C  
HETATM   41  C28 UNL     1       2.072   3.323  -0.139  1.00  0.00           C  
HETATM   42  C29 UNL     1      -5.021  -1.352   0.940  1.00  0.00           C  
HETATM   43  O6  UNL     1      -4.251  -0.291   1.035  1.00  0.00           O  
HETATM   44  N9  UNL     1      -6.266  -1.103   0.420  1.00  0.00           N  
HETATM   45  C30 UNL     1      -6.655   0.273   0.068  1.00  0.00           C  
HETATM   46  C31 UNL     1      -8.125   0.452   0.355  1.00  0.00           C  
HETATM   47  C32 UNL     1      -8.502   0.222   1.750  1.00  0.00           C  
HETATM   48  C33 UNL     1      -8.901  -1.019   2.245  1.00  0.00           C  
HETATM   49  N10 UNL     1      -9.184  -0.935   3.544  1.00  0.00           N  
HETATM   50  C34 UNL     1      -8.963   0.365   3.870  1.00  0.00           C  
HETATM   51  N11 UNL     1      -8.554   1.052   2.788  1.00  0.00           N  
HETATM   52  C35 UNL     1      -6.460   0.438  -1.402  1.00  0.00           C  
HETATM   53  O7  UNL     1      -6.232  -0.593  -2.105  1.00  0.00           O  
HETATM   54  N12 UNL     1      -6.504   1.664  -2.098  1.00  0.00           N  
HETATM   55  C36 UNL     1      -6.379   1.865  -3.554  1.00  0.00           C  
HETATM   56  C37 UNL     1      -7.546   2.792  -3.821  1.00  0.00           C  
HETATM   57  C38 UNL     1      -7.630   3.628  -2.580  1.00  0.00           C  
HETATM   58  C39 UNL     1      -6.650   2.995  -1.580  1.00  0.00           C  
HETATM   59  C40 UNL     1      -5.388   3.786  -1.666  1.00  0.00           C  
HETATM   60  O8  UNL     1      -5.395   4.986  -1.274  1.00  0.00           O  
HETATM   61  O9  UNL     1      -4.204   3.270  -2.154  1.00  0.00           O  
HETATM   62  H1  UNL     1      -5.482  -3.401   4.036  1.00  0.00           H  
HETATM   63  H2  UNL     1      -6.451  -2.027   3.294  1.00  0.00           H  
HETATM   64  H3  UNL     1      -7.264  -3.451   4.016  1.00  0.00           H  
HETATM   65  H4  UNL     1      -7.211  -3.584   1.503  1.00  0.00           H  
HETATM   66  H5  UNL     1      -6.556  -4.947   2.412  1.00  0.00           H  
HETATM   67  H6  UNL     1      -4.380  -4.517   2.153  1.00  0.00           H  
HETATM   68  H7  UNL     1      -4.152  -4.737  -0.249  1.00  0.00           H  
HETATM   69  H8  UNL     1      -5.567  -5.627   0.381  1.00  0.00           H  
HETATM   70  H9  UNL     1      -5.762  -4.031  -0.553  1.00  0.00           H  
HETATM   71  H10 UNL     1      -4.107  -2.276   2.522  1.00  0.00           H  
HETATM   72  H11 UNL     1      -2.851  -3.263   0.055  1.00  0.00           H  
HETATM   73  H12 UNL     1      -0.535  -2.072  -0.317  1.00  0.00           H  
HETATM   74  H13 UNL     1      -0.466  -4.095   1.002  1.00  0.00           H  
HETATM   75  H14 UNL     1       0.034  -3.176   2.449  1.00  0.00           H  
HETATM   76  H15 UNL     1       2.277  -2.267   2.549  1.00  0.00           H  
HETATM   77  H16 UNL     1       4.592  -2.492   1.844  1.00  0.00           H  
HETATM   78  H17 UNL     1       5.911  -3.002  -0.880  1.00  0.00           H  
HETATM   79  H18 UNL     1       3.405  -4.673  -1.575  1.00  0.00           H  
HETATM   80  H19 UNL     1       0.994  -4.458  -0.886  1.00  0.00           H  
HETATM   81  H20 UNL     1       0.109  -0.316   2.015  1.00  0.00           H  
HETATM   82  H21 UNL     1       1.994   1.341   1.425  1.00  0.00           H  
HETATM   83  H22 UNL     1       3.901  -0.131   0.746  1.00  0.00           H  
HETATM   84  H23 UNL     1       5.758  -0.357  -0.985  1.00  0.00           H  
HETATM   85  H24 UNL     1       5.734   0.635   1.207  1.00  0.00           H  
HETATM   86  H25 UNL     1       6.188   2.240   0.512  1.00  0.00           H  
HETATM   87  H26 UNL     1       8.429   1.206  -0.179  1.00  0.00           H  
HETATM   88  H27 UNL     1       7.855  -0.371   0.494  1.00  0.00           H  
HETATM   89  H28 UNL     1       7.620   0.743   2.732  1.00  0.00           H  
HETATM   90  H29 UNL     1       8.196   2.263   2.017  1.00  0.00           H  
HETATM   91  H30 UNL     1      12.340   0.517   1.636  1.00  0.00           H  
HETATM   92  H31 UNL     1      12.449   0.953   3.371  1.00  0.00           H  
HETATM   93  H32 UNL     1      10.220   3.477   3.197  1.00  0.00           H  
HETATM   94  H33 UNL     1      10.899   3.547   1.555  1.00  0.00           H  
HETATM   95  H34 UNL     1       6.280   2.370  -2.175  1.00  0.00           H  
HETATM   96  H35 UNL     1       6.961   1.447  -4.870  1.00  0.00           H  
HETATM   97  H36 UNL     1       8.062   3.103  -3.046  1.00  0.00           H  
HETATM   98  H37 UNL     1       8.509   3.160  -4.814  1.00  0.00           H  
HETATM   99  H38 UNL     1       9.562   2.326  -3.633  1.00  0.00           H  
HETATM  100  H39 UNL     1       9.254   0.699  -5.535  1.00  0.00           H  
HETATM  101  H40 UNL     1       9.352  -0.110  -4.071  1.00  0.00           H  
HETATM  102  H41 UNL     1       1.496   1.690  -1.527  1.00  0.00           H  
HETATM  103  H42 UNL     1      -0.455   1.083  -0.152  1.00  0.00           H  
HETATM  104  H43 UNL     1      -0.459   2.732  -0.766  1.00  0.00           H  
HETATM  105  H44 UNL     1      -0.064   2.402   1.013  1.00  0.00           H  
HETATM  106  H45 UNL     1       1.369   3.923   0.533  1.00  0.00           H  
HETATM  107  H46 UNL     1       3.011   3.300   0.440  1.00  0.00           H  
HETATM  108  H47 UNL     1       2.119   3.959  -1.057  1.00  0.00           H  
HETATM  109  H48 UNL     1      -6.973  -1.810   0.225  1.00  0.00           H  
HETATM  110  H49 UNL     1      -6.032   1.033   0.540  1.00  0.00           H  
HETATM  111  H50 UNL     1      -8.693  -0.239  -0.348  1.00  0.00           H  
HETATM  112  H51 UNL     1      -8.446   1.453   0.068  1.00  0.00           H  
HETATM  113  H52 UNL     1      -8.971  -1.927   1.663  1.00  0.00           H  
HETATM  114  H53 UNL     1      -9.122   0.713   4.893  1.00  0.00           H  
HETATM  115  H54 UNL     1      -8.325   2.078   2.804  1.00  0.00           H  
HETATM  116  H55 UNL     1      -5.449   2.350  -3.834  1.00  0.00           H  
HETATM  117  H56 UNL     1      -6.555   0.903  -4.081  1.00  0.00           H  
HETATM  118  H57 UNL     1      -8.481   2.160  -3.861  1.00  0.00           H  
HETATM  119  H58 UNL     1      -7.417   3.374  -4.756  1.00  0.00           H  
HETATM  120  H59 UNL     1      -7.285   4.663  -2.859  1.00  0.00           H  
HETATM  121  H60 UNL     1      -8.643   3.723  -2.177  1.00  0.00           H  
HETATM  122  H61 UNL     1      -7.058   3.059  -0.551  1.00  0.00           H  
HETATM  123  H62 UNL     1      -3.401   3.846  -2.389  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4    5   67
CONECT    4   68   69   70
CONECT    5    6   42   71
CONECT    6    7   72
CONECT    7    8    8    9
CONECT    9   10   18   73
CONECT   10   11   74   75
CONECT   11   12   12   17
CONECT   12   13   76
CONECT   13   14   14   77
CONECT   14   15   16
CONECT   15   78
CONECT   16   17   17   79
CONECT   17   80
CONECT   18   19   81
CONECT   19   20   20   21
CONECT   21   22   39   82
CONECT   22   23   83
CONECT   23   24   24   25
CONECT   25   26   33   84
CONECT   26   27   85   86
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   30
CONECT   30   31   32
CONECT   31   91   92
CONECT   32   93   94
CONECT   33   34   95
CONECT   34   35   35   36
CONECT   36   37   38   96
CONECT   37   97   98   99
CONECT   38  100  101
CONECT   39   40   41  102
CONECT   40  103  104  105
CONECT   41  106  107  108
CONECT   42   43   43   44
CONECT   44   45  109
CONECT   45   46   52  110
CONECT   46   47  111  112
CONECT   47   48   48   51
CONECT   48   49  113
CONECT   49   50   50
CONECT   50   51  114
CONECT   51  115
CONECT   52   53   53   54
CONECT   54   55   58
CONECT   55   56  116  117
CONECT   56   57  118  119
CONECT   57   58  120  121
CONECT   58   59  122
CONECT   59   60   60   61
CONECT   61  123
END

HMDB0248097
     RDKit          3D
Alamandine
123125  0  0  0  0  0  0  0  0999 V2000
   -6.3803   -3.1049    3.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -3.8454    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -3.8455    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -4.5983    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -2.5618    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -2.6210    0.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -1.8591    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.0450    2.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -1.9279    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -3.1991    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -3.3566    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -2.8046    1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.9379    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.6054    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -3.7096   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -4.1493   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -4.0336   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.7787    1.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.3006    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.8905   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    0.8723    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    0.6324    0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    1.2079   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    2.0816   -1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    0.7369   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    1.1415    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    0.7404    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    1.1643    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491    0.7867    2.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6316    1.5641    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9269    0.9621    2.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787    2.9693    2.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    1.3417   -2.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    0.6124   -2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -0.6211   -2.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.2308   -4.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    2.5217   -3.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    0.2654   -4.7886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    1.9779   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    2.0556   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    3.3229   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   -1.3520    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -0.2911    1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656   -1.1029    0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546    0.2733    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1246    0.4524    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5024    0.2218    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9012   -1.0189    2.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1844   -0.9351    3.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9630    0.3647    3.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543    1.0519    2.7877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603    0.4382   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322   -0.5932   -2.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040    1.6642   -2.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3795    1.8654   -3.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5464    2.7920   -3.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6297    3.6284   -2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    2.9953   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879    3.7858   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950    4.9857   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    3.2700   -2.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816   -3.4010    4.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509   -2.0270    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2637   -3.4510    4.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108   -3.5842    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564   -4.9467    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -4.5165    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -4.7368   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671   -5.6272    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621   -4.0312   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -2.2758    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -3.2629    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -2.0720   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -4.0947    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -3.1755    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -2.2669    2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.4922    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -3.0022   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -4.6734   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -4.4583   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -0.3162    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.3411    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -0.1315    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -0.3572   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    0.6352    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878    2.2399    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4290    1.2057   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8551   -0.3714    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.7425    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959    2.2635    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3397    0.5174    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4494    0.9531    3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2195    3.4770    3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8987    3.5470    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796    2.3702   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    1.4474   -4.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1027   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089    3.1596   -4.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624    2.3260   -3.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2545    0.6990   -5.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517   -0.1102   -4.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    1.6900   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.0829   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    2.7318   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    2.4015    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    3.9227    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    3.2997    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    3.9587   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732   -1.8096    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0320    1.0335    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6931   -0.2393   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4457    1.4528    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9712   -1.9266    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1217    0.7127    4.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3248    2.0778    2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    2.3496   -3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5554    0.9031   -4.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4809    2.1600   -3.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4171    3.3737   -4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2851    4.6632   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6431    3.7229   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582    3.0586   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    3.8465   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂N₁₂O₉

Average Molecular Weight

855.011

Monoisotopic Molecular Weight

854.476271624

IUPAC Name

1-{2-[2-(2-{2-[2-(2-aminopropanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl}pyrrolidine-2-carboxylic acid

Traditional Name

1-{2-[2-(2-{2-[2-(2-aminopropanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl}pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C40H62N12O9/c1-6-22(4)32(37(58)49-29(18-25-19-44-20-46-25)38(59)52-16-8-10-30(52)39(60)61)51-35(56)28(17-24-11-13-26(53)14-12-24)48-36(57)31(21(2)3)50-34(55)27(47-33(54)23(5)41)9-7-15-45-40(42)43/h11-14,19-23,27-32,53H,6-10,15-18,41H2,1-5H3,(H,44,46)(H,47,54)(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)(H4,42,43,45)

InChI Key

QVMYBFKDLPBYSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Histidine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Imidazolyl carboxylic acid derivative
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Imidazole
Guanidine
Carboxamide group
Amino acid
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Amine
Organic nitrogen compound
Organic oxygen compound
Primary amine
Imine
Primary aliphatic amine
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	-1.5	ALOGPS
logP	-3.5	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	10.83	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	342.44 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	221.86 m³·mol⁻¹	ChemAxon
Polarizability	89.53 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	286.717	30932474
DeepCCS	[M-H]-	284.993	30932474
DeepCCS	[M-2H]-	319.026	30932474
DeepCCS	[M+Na]+	293.036	30932474
AllCCS	[M+H]+	288.6	32859911
AllCCS	[M+H-H2O]+	288.9	32859911
AllCCS	[M+NH4]+	288.3	32859911
AllCCS	[M+Na]+	288.2	32859911
AllCCS	[M-H]-	276.1	32859911
AllCCS	[M+Na-2H]-	280.9	32859911
AllCCS	[M+HCOO]-	286.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.6451 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1040.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	153.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	383.5 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	398.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1250.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	852.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	366.5 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	1128.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	307.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	365.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	890.6 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	224.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alamandine	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O	5770.9	Standard polar	33892256
Alamandine	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O	4351.1	Standard non polar	33892256
Alamandine	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O	7217.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alamandine 10V, Positive-QTOF	splash10-056r-0281130290-ee0471fbb7599fc56b38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alamandine 20V, Positive-QTOF	splash10-0f9i-0973130050-5bc704c70fadb1e9855b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alamandine 40V, Positive-QTOF	splash10-022i-7910000010-18d90665c5302996829e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alamandine 10V, Negative-QTOF	splash10-0udi-2000000090-19777dd732e02a23e323	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alamandine 20V, Negative-QTOF	splash10-0il9-5595424360-7d1d335c0169dc630a0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alamandine 40V, Negative-QTOF	splash10-03di-2931322410-b198eb152207b9fc7481	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alamandine

METLIN ID

Not Available

PubChem Compound

74946752

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

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 Alamandine (HMDB0248097)

MOL for HMDB0248097 (Alamandine)

3D MOL for HMDB0248097 (Alamandine)

3D SDF for HMDB0248097 (Alamandine)

3D-SDF for HMDB0248097 (Alamandine)

PDB for HMDB0248097 (Alamandine)

3D PDB for HMDB0248097 (Alamandine)

SMILES for HMDB0248097 (Alamandine)

INCHI for HMDB0248097 (Alamandine)

Structure for HMDB0248097 (Alamandine)

3D Structure for HMDB0248097 (Alamandine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra