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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:54:26 UTC

Update Date

2021-09-26 23:03:35 UTC

HMDB ID

HMDB0251543

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one

Description

(4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one, also known as DMP 323, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. Based on a literature review very few articles have been published on (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one 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

  Mrv1652309112110542D          

 42 46  0  0  0  0            999 V2000
   -1.1153   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    1.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    2.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    1.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -1.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    4.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    3.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    5.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    5.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818    1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977    3.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -0.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -1.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 10 41  1  0  0  0  0
  9 42  1  0  0  0  0
M  END

HMDB0251543
     RDKit          3D
(4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3...
 80 84  0  0  0  0  0  0  0  0999 V2000
    0.3119   -1.1631    2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -0.7185    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    0.2576    1.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    0.3329    2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -0.6943    2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -1.2740    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -2.2410    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788   -2.6727    2.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478   -3.7155    2.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -4.1153    1.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -2.1111    3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -1.1511    3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    1.1416    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    2.0016    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    2.8565   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    4.0584   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    4.9026   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    4.6026   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    3.4133   -2.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    2.5522   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    0.4331   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.4590   -2.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -0.5255   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    0.4756   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -1.5308   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -1.5140   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -1.7117   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -0.6503   -3.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -0.8255   -5.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -2.1160   -5.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -3.2095   -4.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -2.9730   -3.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.3020    0.7996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -1.6805    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -0.6142    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -0.6316    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    0.3747    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    1.4935    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273    2.5972    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    3.5418    2.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    1.5645    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.5400    2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    0.1513    3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    1.3498    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.9640    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -2.6593    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662   -3.3206    3.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -4.5509    3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -5.1015    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -2.4563    4.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.7006    4.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    1.8685    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    1.4952    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    2.7176    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    4.3479    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    5.8215   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    5.2763   -3.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488    3.1434   -3.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    1.6213   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    0.1062   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    1.0732   -2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -0.9750   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.6439    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -2.6206   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -2.2029   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.4808   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.3747   -3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.0041   -5.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -2.3114   -6.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -4.1889   -5.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -3.8096   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.9528    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -2.6254    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110   -1.4879    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5312    0.3235    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    3.1467    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3654    2.2296    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    4.1821    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    2.4420    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.6320    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  2  0
 33  2  1  0
 42 35  1  0
 12  5  1  0
 20 15  1  0
 32 27  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 36 74  1  0
 37 75  1  0
 39 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
M  END

  Mrv1652309112110542D          

 42 46  0  0  0  0            999 V2000
   -1.1153   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    1.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    2.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    1.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4570   -1.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7602    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    4.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    3.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    5.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    5.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6045    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977    3.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 15  1  0  0  0  0
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 32 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 10 41  1  0  0  0  0
  9 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251543

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=C(CN2C(CC3=CC=CC=C3)C(O)C(O)C(CC3=CC=CC=C3)N(CC3=CC=C(CO)C=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2

> <INCHI_KEY>
XCVGQMUMMDXKCY-UHFFFAOYSA-N

> <FORMULA>
C35H38N2O5

> <MOLECULAR_WEIGHT>
566.698

> <EXACT_MASS>
566.278072332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.76813392785534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7-dibenzyl-5,6-dihydroxy-1,3-bis({[4-(hydroxymethyl)phenyl]methyl})-1,3-diazepan-2-one

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.158725058333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.389167091200456

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.215363054427606

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4705296307295739

> <JCHEM_POLAR_SURFACE_AREA>
104.47000000000001

> <JCHEM_REFRACTIVITY>
163.61799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dibenzyl-5,6-dihydroxy-1,3-bis({[4-(hydroxymethyl)phenyl]methyl})-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251543
     RDKit          3D
(4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3...
 80 84  0  0  0  0  0  0  0  0999 V2000
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   -0.7865    0.2576    1.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    0.3329    2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3007   -1.2740    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3405    1.4935    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273    2.5972    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7994    5.2763   -3.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9936   -2.2029   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4542    0.0041   -5.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -2.3114   -6.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5312    0.3235    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    3.1467    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3334    0.6320    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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      -2.082  -4.909   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.416  -4.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.416  -2.599   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.082  -1.829   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.748  -2.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.748  -4.139   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.082  -0.289   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.416   0.481   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.688  -0.387   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.159   0.067   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.722   1.501   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.952   2.834   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.429   3.064   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.975   4.535   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -3.300   2.016   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.867   2.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.663   1.619   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.771   2.181   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.975   1.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.745  -0.302   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.312  -0.864   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.892   0.096   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.949  -1.262   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.720  -2.785   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.820   4.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.151   5.494   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.019   6.767   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.351   8.154   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.815   8.269   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.948   6.997   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.616   5.609   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.147   9.657   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.014  10.929   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.258   1.616   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.926   3.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.462   3.118   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.130   4.506   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.262   5.778   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.727   5.663   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.058   4.276   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.207  -1.062   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.458  -1.910   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   41                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33                                                       
CONECT   33   32                                                            
CONECT   34   11   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   10                                                            
CONECT   42    9                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0251543
HETATM    1  O1  UNL     1       0.312  -1.163   2.878  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.242  -0.718   1.677  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.786   0.258   1.408  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.681   0.333   2.564  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.747  -0.694   2.563  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.301  -1.274   1.449  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.293  -2.241   1.498  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.779  -2.673   2.711  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.848  -3.715   2.777  1.00  0.00           C  
HETATM   10  O2  UNL     1      -6.242  -4.115   1.505  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.244  -2.111   3.848  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.259  -1.151   3.793  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.052   1.142   0.278  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.225   2.002   0.482  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.419   2.857  -0.719  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.704   4.058  -0.774  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.845   4.903  -1.847  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.684   4.603  -2.895  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.375   3.413  -2.814  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.260   2.552  -1.765  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.007   0.433  -1.085  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.768   1.459  -2.048  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.030  -0.525  -1.021  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.979   0.476  -0.812  1.00  0.00           O  
HETATM   25  C20 UNL     1       0.958  -1.531  -0.648  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.259  -1.514  -1.444  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.025  -1.712  -2.887  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.830  -0.650  -3.744  1.00  0.00           C  
HETATM   29  C24 UNL     1       1.608  -0.825  -5.099  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.585  -2.116  -5.584  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.779  -3.209  -4.749  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.994  -2.973  -3.419  1.00  0.00           C  
HETATM   33  N2  UNL     1       1.237  -1.302   0.800  1.00  0.00           N  
HETATM   34  C28 UNL     1       2.461  -1.681   1.378  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.461  -0.614   1.414  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.664  -0.632   0.736  1.00  0.00           C  
HETATM   37  C31 UNL     1       5.599   0.375   0.772  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.340   1.494   1.533  1.00  0.00           C  
HETATM   39  C33 UNL     1       6.327   2.597   1.591  1.00  0.00           C  
HETATM   40  O5  UNL     1       5.986   3.542   2.543  1.00  0.00           O  
HETATM   41  C34 UNL     1       4.174   1.564   2.221  1.00  0.00           C  
HETATM   42  C35 UNL     1       3.240   0.540   2.175  1.00  0.00           C  
HETATM   43  H1  UNL     1      -1.032   0.151   3.472  1.00  0.00           H  
HETATM   44  H2  UNL     1      -2.083   1.350   2.737  1.00  0.00           H  
HETATM   45  H3  UNL     1      -2.950  -0.964   0.483  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.686  -2.659   0.568  1.00  0.00           H  
HETATM   47  H5  UNL     1      -6.766  -3.321   3.293  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.467  -4.551   3.400  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.393  -5.102   1.550  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.630  -2.456   4.801  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.828  -0.701   4.687  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.167   1.868   0.243  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.196   1.495   0.643  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.994   2.718   1.310  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.032   4.348   0.018  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.291   5.822  -1.881  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.799   5.276  -3.756  1.00  0.00           H  
HETATM   58  H16 UNL     1      -4.049   3.143  -3.627  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.813   1.621  -1.705  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.023   0.106  -1.419  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.877   1.073  -2.943  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.625  -0.975  -0.182  1.00  0.00           H  
HETATM   63  H21 UNL     1       1.361   0.644   0.014  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.649  -2.621  -0.755  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.994  -2.203  -1.038  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.655  -0.481  -1.334  1.00  0.00           H  
HETATM   67  H25 UNL     1       1.841   0.375  -3.405  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.454   0.004  -5.773  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.415  -2.311  -6.634  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.754  -4.189  -5.160  1.00  0.00           H  
HETATM   71  H29 UNL     1       2.145  -3.810  -2.762  1.00  0.00           H  
HETATM   72  H30 UNL     1       2.244  -1.953   2.457  1.00  0.00           H  
HETATM   73  H31 UNL     1       2.838  -2.625   0.942  1.00  0.00           H  
HETATM   74  H32 UNL     1       4.911  -1.488   0.135  1.00  0.00           H  
HETATM   75  H33 UNL     1       6.531   0.324   0.226  1.00  0.00           H  
HETATM   76  H34 UNL     1       6.387   3.147   0.616  1.00  0.00           H  
HETATM   77  H35 UNL     1       7.365   2.230   1.772  1.00  0.00           H  
HETATM   78  H36 UNL     1       5.296   4.182   2.225  1.00  0.00           H  
HETATM   79  H37 UNL     1       3.959   2.442   2.823  1.00  0.00           H  
HETATM   80  H38 UNL     1       2.333   0.632   2.729  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   33
CONECT    3    4   13
CONECT    4    5   43   44
CONECT    5    6    6   12
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   11
CONECT    9   10   47   48
CONECT   10   49
CONECT   11   12   12   50
CONECT   12   51
CONECT   13   14   21   52
CONECT   14   15   53   54
CONECT   15   16   16   20
CONECT   16   17   55
CONECT   17   18   18   56
CONECT   18   19   57
CONECT   19   20   20   58
CONECT   20   59
CONECT   21   22   23   60
CONECT   22   61
CONECT   23   24   25   62
CONECT   24   63
CONECT   25   26   33   64
CONECT   26   27   65   66
CONECT   27   28   28   32
CONECT   28   29   67
CONECT   29   30   30   68
CONECT   30   31   69
CONECT   31   32   32   70
CONECT   32   71
CONECT   33   34
CONECT   34   35   72   73
CONECT   35   36   36   42
CONECT   36   37   74
CONECT   37   38   38   75
CONECT   38   39   41
CONECT   39   40   76   77
CONECT   40   78
CONECT   41   42   42   79
CONECT   42   80
END

HMDB0251543
     RDKit          3D
(4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3...
 80 84  0  0  0  0  0  0  0  0999 V2000
    0.3119   -1.1631    2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -0.7185    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    0.2576    1.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    0.3329    2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -0.6943    2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -1.2740    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -2.2410    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788   -2.6727    2.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478   -3.7155    2.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -4.1153    1.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -2.1111    3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -1.1511    3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    1.1416    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    2.0016    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    2.8565   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    4.0584   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    4.9026   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    4.6026   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    3.4133   -2.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    2.5522   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    0.4331   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.4590   -2.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -0.5255   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    0.4756   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -1.5308   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -1.5140   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -1.7117   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -0.6503   -3.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -0.8255   -5.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -2.1160   -5.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -3.2095   -4.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -2.9730   -3.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.3020    0.7996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -1.6805    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -0.6142    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -0.6316    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    0.3747    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    1.4935    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273    2.5972    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    3.5418    2.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    1.5645    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.5400    2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    0.1513    3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    1.3498    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.9640    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -2.6593    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662   -3.3206    3.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -4.5509    3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -5.1015    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -2.4563    4.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.7006    4.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    1.8685    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    1.4952    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    2.7176    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    4.3479    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    5.8215   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    5.2763   -3.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488    3.1434   -3.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    1.6213   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    0.1062   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    1.0732   -2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -0.9750   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.6439    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -2.6206   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -2.2029   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.4808   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.3747   -3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.0041   -5.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -2.3114   -6.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -4.1889   -5.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -3.8096   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.9528    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -2.6254    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110   -1.4879    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5312    0.3235    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    3.1467    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3654    2.2296    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    4.1821    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    2.4420    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.6320    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  2  0
 33  2  1  0
 42 35  1  0
 12  5  1  0
 20 15  1  0
 32 27  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 36 74  1  0
 37 75  1  0
 39 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4alpha,5alpha,6beta,7beta)-Hexahydro-5,6-dihydroxy-1,3-bis((4-(hydroxymethyl)phenyl)methyl)-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-one	HMDB
DMP 323	HMDB
DMP-323	HMDB

Chemical Formula

C₃₅H₃₈N₂O₅

Average Molecular Weight

566.698

Monoisotopic Molecular Weight

566.278072332

IUPAC Name

4,7-dibenzyl-5,6-dihydroxy-1,3-bis({[4-(hydroxymethyl)phenyl]methyl})-1,3-diazepan-2-one

Traditional Name

4,7-dibenzyl-5,6-dihydroxy-1,3-bis({[4-(hydroxymethyl)phenyl]methyl})-1,3-diazepan-2-one

CAS Registry Number

Not Available

SMILES

OCC1=CC=C(CN2C(CC3=CC=CC=C3)C(O)C(O)C(CC3=CC=CC=C3)N(CC3=CC=C(CO)C=C3)C2=O)C=C1

InChI Identifier

InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2

InChI Key

XCVGQMUMMDXKCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl alcohols

Direct Parent

Benzyl alcohols

Alternative Parents

Substituents

Benzyl alcohol
1,3-diazepane
Diazepane
Carbonic acid derivative
Secondary alcohol
Urea
Organoheterocyclic compound
Azacycle
Aromatic alcohol
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	3.17	ALOGPS
logP	4.16	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.22	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	104.47 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.62 m³·mol⁻¹	ChemAxon
Polarizability	61.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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]+	233.269	30932474
DeepCCS	[M-H]-	230.873	30932474
DeepCCS	[M-2H]-	263.759	30932474
DeepCCS	[M+Na]+	239.182	30932474
AllCCS	[M+H]+	236.7	32859911
AllCCS	[M+H-H2O]+	235.6	32859911
AllCCS	[M+NH4]+	237.7	32859911
AllCCS	[M+Na]+	238.0	32859911
AllCCS	[M-H]-	220.2	32859911
AllCCS	[M+Na-2H]-	221.7	32859911
AllCCS	[M+HCOO]-	223.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one	OCC1=CC=C(CN2C(CC3=CC=CC=C3)C(O)C(O)C(CC3=CC=CC=C3)N(CC3=CC=C(CO)C=C3)C2=O)C=C1	6136.2	Standard polar	33892256
(4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one	OCC1=CC=C(CN2C(CC3=CC=CC=C3)C(O)C(O)C(CC3=CC=CC=C3)N(CC3=CC=C(CO)C=C3)C2=O)C=C1	3123.9	Standard non polar	33892256
(4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one	OCC1=CC=C(CN2C(CC3=CC=CC=C3)C(O)C(O)C(CC3=CC=CC=C3)N(CC3=CC=C(CO)C=C3)C2=O)C=C1	5258.9	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 - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	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 - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one 10V, Positive-QTOF	splash10-014i-0000090000-b935c50836f18de257ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one 20V, Positive-QTOF	splash10-014j-2200590000-ab94a0d11034689ebfe6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one 40V, Positive-QTOF	splash10-00kp-2960620000-97b0b9e194d34a50bf86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one 10V, Negative-QTOF	splash10-014i-0000090000-5780b4b94f4ec81c86f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one 20V, Negative-QTOF	splash10-016s-2121490000-7dacaff9ed47488399ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one 40V, Negative-QTOF	splash10-0kdj-2058920000-795d7b4dd67299bf71af	2021-10-12	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

3025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3137

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 (4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one (HMDB0251543)

MOL for HMDB0251543 ((4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one)

3D MOL for HMDB0251543 ((4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one)

3D SDF for HMDB0251543 ((4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one)

3D-SDF for HMDB0251543 ((4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one)

PDB for HMDB0251543 ((4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one)

3D PDB for HMDB0251543 ((4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one)

SMILES for HMDB0251543 ((4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one)

INCHI for HMDB0251543 ((4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one)

Structure for HMDB0251543 ((4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one)

3D Structure for HMDB0251543 ((4r,5s,6s,7r)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra