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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:22:51 UTC

Update Date

2021-09-26 22:59:28 UTC

HMDB ID

HMDB0248918

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Description

3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 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


  Mrv1533004191513302D          

 57 60  0  0  0  0            999 V2000
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 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
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  2  0  0  0  0
 36 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 20 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

HMDB0248918
     RDKit          3D
3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,1...
114117  0  0  0  0  0  0  0  0999 V2000
    0.4608   -4.4128   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -3.9040   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -5.0052   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -3.0326   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.6211    0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -1.4138    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -0.9871    2.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -0.5115    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -1.0693   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -1.5186    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019   -2.8248    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -3.2482    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3336   -2.4360    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -1.1412    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -0.7178    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    0.7500    0.7270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    0.8912    2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    1.9808   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    2.9572    0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    2.1050   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    3.2793   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    3.4896   -3.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    4.5362   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    1.9679   -1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    2.1651   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    1.7763   -2.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    2.9520   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    4.4300   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    5.3038   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    5.7612    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    6.5866    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    6.9862    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    6.5273   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    5.7044   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    2.4970    0.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    2.7683    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    1.8822    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    1.9339    2.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    1.1930    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    1.6226    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636    3.0129    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    0.7539    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -0.1503    1.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -1.2453    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.5713    2.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.4260    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -2.9510    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681   -4.0968   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -5.3953    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -6.4599   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -6.2344   -2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -4.9280   -2.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -3.8812   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -3.4073    1.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701   -3.9921    2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -3.8923    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -5.1342    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -5.4946   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -4.2375   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -3.9049   -3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -3.2806   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -6.0122   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -5.0993   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -4.7684    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -2.2104   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -0.3069   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -1.7932   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -0.1956   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -3.5275    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183   -4.2826    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1379   -2.7645    2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   -0.4289    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648    0.3246    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    1.1965    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    0.0211    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    1.7777    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.2042   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    2.9887   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    2.5226   -3.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    3.9996   -3.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    4.1447   -3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    4.7762   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    4.6368   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    5.3881   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    2.8474   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    4.7189   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    4.6132   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    5.4707    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    6.9612    2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    7.6411    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    6.8216   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    5.3835   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    3.1311    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8712    1.8747    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191513302D          

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M  END
> <DATABASE_ID>
HMDB0248918

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3

> <INCHI_KEY>
GYSCAQFHASJXRS-UHFFFAOYSA-N

> <FORMULA>
C45H57N3O9

> <MOLECULAR_WEIGHT>
783.963

> <EXACT_MASS>
783.409480427

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
83.0785959888208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
7.270860792

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.27886167110309

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.801215828238643

> <JCHEM_PKA_STRONGEST_BASIC>
-5.974714378619089

> <JCHEM_POLAR_SURFACE_AREA>
139.83

> <JCHEM_REFRACTIVITY>
213.46890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
beauvericin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248918
     RDKit          3D
3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,1...
114117  0  0  0  0  0  0  0  0999 V2000
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   -3.7640   -2.9510    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6358    4.6368   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    5.3881   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6344    3.4255   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570    3.1343    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3254   -4.7890   -3.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1172   -3.6531    3.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -5.1021    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -8.002  10.780   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0     -10.669   6.160   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   55                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   52                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   40   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    4   51                                                  
CONECT   51   50                                                            
CONECT   52   36   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   20   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

COMPND    HMDB0248918
HETATM    1  C1  UNL     1       0.461  -4.413  -2.147  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.466  -3.904  -1.161  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.237  -5.005  -0.485  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.766  -3.033  -0.097  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.784  -2.621   0.755  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.308  -1.414   1.037  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.188  -0.987   2.241  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.015  -0.511   0.111  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.220  -1.069  -0.558  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.301  -1.519   0.351  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.302  -2.825   0.825  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.311  -3.248   1.661  1.00  0.00           C  
HETATM   13  C11 UNL     1       7.334  -2.436   2.057  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.343  -1.141   1.593  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.346  -0.718   0.766  1.00  0.00           C  
HETATM   16  N1  UNL     1       3.360   0.750   0.727  1.00  0.00           N  
HETATM   17  C14 UNL     1       3.745   0.891   2.130  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.348   1.981  -0.012  1.00  0.00           C  
HETATM   19  O3  UNL     1       4.033   2.957   0.417  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.541   2.105  -1.265  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.048   3.279  -2.051  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.290   3.490  -3.329  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.260   4.536  -1.272  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.219   1.968  -1.048  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.003   2.165  -1.505  1.00  0.00           C  
HETATM   26  O5  UNL     1      -0.540   1.776  -2.615  1.00  0.00           O  
HETATM   27  C21 UNL     1      -1.010   2.952  -0.687  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.744   4.430  -0.866  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.674   5.304  -0.132  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.473   5.761   1.149  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.415   6.587   1.734  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.569   6.986   1.093  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.763   6.527  -0.183  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.833   5.704  -0.777  1.00  0.00           C  
HETATM   35  N2  UNL     1      -1.036   2.497   0.685  1.00  0.00           N  
HETATM   36  C29 UNL     1       0.287   2.768   1.322  1.00  0.00           C  
HETATM   37  C30 UNL     1      -2.041   1.882   1.414  1.00  0.00           C  
HETATM   38  O6  UNL     1      -1.791   1.934   2.705  1.00  0.00           O  
HETATM   39  C31 UNL     1      -3.295   1.193   1.171  1.00  0.00           C  
HETATM   40  C32 UNL     1      -4.178   1.623   0.038  1.00  0.00           C  
HETATM   41  C33 UNL     1      -4.664   3.013   0.076  1.00  0.00           C  
HETATM   42  C34 UNL     1      -5.449   0.754   0.161  1.00  0.00           C  
HETATM   43  O7  UNL     1      -3.057  -0.150   1.119  1.00  0.00           O  
HETATM   44  C35 UNL     1      -2.567  -1.245   1.621  1.00  0.00           C  
HETATM   45  O8  UNL     1      -2.213  -1.571   2.810  1.00  0.00           O  
HETATM   46  C36 UNL     1      -2.337  -2.426   0.671  1.00  0.00           C  
HETATM   47  C37 UNL     1      -3.764  -2.951   0.479  1.00  0.00           C  
HETATM   48  C38 UNL     1      -3.868  -4.097  -0.405  1.00  0.00           C  
HETATM   49  C39 UNL     1      -3.794  -5.395   0.005  1.00  0.00           C  
HETATM   50  C40 UNL     1      -3.902  -6.460  -0.862  1.00  0.00           C  
HETATM   51  C41 UNL     1      -4.093  -6.234  -2.201  1.00  0.00           C  
HETATM   52  C42 UNL     1      -4.174  -4.928  -2.659  1.00  0.00           C  
HETATM   53  C43 UNL     1      -4.063  -3.881  -1.771  1.00  0.00           C  
HETATM   54  N3  UNL     1      -1.447  -3.407   1.205  1.00  0.00           N  
HETATM   55  C44 UNL     1      -1.770  -3.992   2.499  1.00  0.00           C  
HETATM   56  C45 UNL     1      -0.251  -3.892   0.605  1.00  0.00           C  
HETATM   57  O9  UNL     1       0.030  -5.134   0.636  1.00  0.00           O  
HETATM   58  H1  UNL     1       0.667  -5.495  -2.344  1.00  0.00           H  
HETATM   59  H2  UNL     1      -0.592  -4.238  -1.834  1.00  0.00           H  
HETATM   60  H3  UNL     1       0.610  -3.905  -3.121  1.00  0.00           H  
HETATM   61  H4  UNL     1       2.204  -3.281  -1.703  1.00  0.00           H  
HETATM   62  H5  UNL     1       1.793  -6.012  -0.630  1.00  0.00           H  
HETATM   63  H6  UNL     1       3.273  -5.099  -0.922  1.00  0.00           H  
HETATM   64  H7  UNL     1       2.412  -4.768   0.594  1.00  0.00           H  
HETATM   65  H8  UNL     1       0.217  -2.210  -0.591  1.00  0.00           H  
HETATM   66  H9  UNL     1       2.268  -0.307  -0.702  1.00  0.00           H  
HETATM   67  H10 UNL     1       4.030  -1.793  -1.375  1.00  0.00           H  
HETATM   68  H11 UNL     1       4.679  -0.196  -1.122  1.00  0.00           H  
HETATM   69  H12 UNL     1       4.520  -3.527   0.552  1.00  0.00           H  
HETATM   70  H13 UNL     1       6.318  -4.283   2.040  1.00  0.00           H  
HETATM   71  H14 UNL     1       8.138  -2.764   2.718  1.00  0.00           H  
HETATM   72  H15 UNL     1       8.122  -0.429   1.859  1.00  0.00           H  
HETATM   73  H16 UNL     1       6.365   0.325   0.402  1.00  0.00           H  
HETATM   74  H17 UNL     1       2.842   1.197   2.731  1.00  0.00           H  
HETATM   75  H18 UNL     1       4.227   0.021   2.560  1.00  0.00           H  
HETATM   76  H19 UNL     1       4.439   1.778   2.249  1.00  0.00           H  
HETATM   77  H20 UNL     1       2.907   1.204  -1.866  1.00  0.00           H  
HETATM   78  H21 UNL     1       4.094   2.989  -2.396  1.00  0.00           H  
HETATM   79  H22 UNL     1       2.235   2.523  -3.876  1.00  0.00           H  
HETATM   80  H23 UNL     1       1.337   4.000  -3.211  1.00  0.00           H  
HETATM   81  H24 UNL     1       2.931   4.145  -3.985  1.00  0.00           H  
HETATM   82  H25 UNL     1       4.328   4.776  -1.072  1.00  0.00           H  
HETATM   83  H26 UNL     1       2.636   4.637  -0.363  1.00  0.00           H  
HETATM   84  H27 UNL     1       2.928   5.388  -1.938  1.00  0.00           H  
HETATM   85  H28 UNL     1      -2.039   2.847  -1.073  1.00  0.00           H  
HETATM   86  H29 UNL     1       0.315   4.719  -0.745  1.00  0.00           H  
HETATM   87  H30 UNL     1      -0.944   4.613  -1.966  1.00  0.00           H  
HETATM   88  H31 UNL     1      -0.573   5.471   1.687  1.00  0.00           H  
HETATM   89  H32 UNL     1      -2.281   6.961   2.744  1.00  0.00           H  
HETATM   90  H33 UNL     1      -4.308   7.641   1.567  1.00  0.00           H  
HETATM   91  H34 UNL     1      -4.667   6.822  -0.732  1.00  0.00           H  
HETATM   92  H35 UNL     1      -3.075   5.384  -1.802  1.00  0.00           H  
HETATM   93  H36 UNL     1       0.001   3.131   2.347  1.00  0.00           H  
HETATM   94  H37 UNL     1       0.872   3.507   0.771  1.00  0.00           H  
HETATM   95  H38 UNL     1       0.871   1.875   1.465  1.00  0.00           H  
HETATM   96  H39 UNL     1      -3.981   1.475   2.065  1.00  0.00           H  
HETATM   97  H40 UNL     1      -3.729   1.298  -0.912  1.00  0.00           H  
HETATM   98  H41 UNL     1      -4.634   3.425  -0.977  1.00  0.00           H  
HETATM   99  H42 UNL     1      -5.757   3.134   0.347  1.00  0.00           H  
HETATM  100  H43 UNL     1      -4.145   3.673   0.798  1.00  0.00           H  
HETATM  101  H44 UNL     1      -5.584   0.413   1.209  1.00  0.00           H  
HETATM  102  H45 UNL     1      -6.340   1.365  -0.076  1.00  0.00           H  
HETATM  103  H46 UNL     1      -5.445  -0.068  -0.567  1.00  0.00           H  
HETATM  104  H47 UNL     1      -2.045  -2.038  -0.326  1.00  0.00           H  
HETATM  105  H48 UNL     1      -4.287  -3.058   1.449  1.00  0.00           H  
HETATM  106  H49 UNL     1      -4.298  -2.088  -0.013  1.00  0.00           H  
HETATM  107  H50 UNL     1      -3.647  -5.629   1.049  1.00  0.00           H  
HETATM  108  H51 UNL     1      -3.840  -7.471  -0.506  1.00  0.00           H  
HETATM  109  H52 UNL     1      -4.184  -7.053  -2.919  1.00  0.00           H  
HETATM  110  H53 UNL     1      -4.325  -4.789  -3.716  1.00  0.00           H  
HETATM  111  H54 UNL     1      -4.130  -2.870  -2.150  1.00  0.00           H  
HETATM  112  H55 UNL     1      -2.809  -3.813   2.829  1.00  0.00           H  
HETATM  113  H56 UNL     1      -1.117  -3.653   3.312  1.00  0.00           H  
HETATM  114  H57 UNL     1      -1.565  -5.102   2.405  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4   61
CONECT    3   62   63   64
CONECT    4    5   56   65
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   16   66
CONECT    9   10   67   68
CONECT   10   11   11   15
CONECT   11   12   69
CONECT   12   13   13   70
CONECT   13   14   71
CONECT   14   15   15   72
CONECT   15   73
CONECT   16   17   18
CONECT   17   74   75   76
CONECT   18   19   19   20
CONECT   20   21   24   77
CONECT   21   22   23   78
CONECT   22   79   80   81
CONECT   23   82   83   84
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   35   85
CONECT   28   29   86   87
CONECT   29   30   30   34
CONECT   30   31   88
CONECT   31   32   32   89
CONECT   32   33   90
CONECT   33   34   34   91
CONECT   34   92
CONECT   35   36   37
CONECT   36   93   94   95
CONECT   37   38   38   39
CONECT   39   40   43   96
CONECT   40   41   42   97
CONECT   41   98   99  100
CONECT   42  101  102  103
CONECT   43   44
CONECT   44   45   45   46
CONECT   46   47   54  104
CONECT   47   48  105  106
CONECT   48   49   49   53
CONECT   49   50  107
CONECT   50   51   51  108
CONECT   51   52  109
CONECT   52   53   53  110
CONECT   53  111
CONECT   54   55   56
CONECT   55  112  113  114
CONECT   56   57   57
END

HMDB0248918
     RDKit          3D
3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,1...
114117  0  0  0  0  0  0  0  0999 V2000
    0.4608   -4.4128   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -3.9040   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -5.0052   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -3.0326   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.6211    0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -1.4138    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -0.9871    2.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -0.5115    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -1.0693   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -1.5186    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019   -2.8248    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -3.2482    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3336   -2.4360    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -1.1412    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -0.7178    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    0.7500    0.7270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    0.8912    2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    1.9808   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    2.9572    0.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    2.1050   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    3.2793   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    3.4896   -3.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    4.5362   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    1.9679   -1.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    2.1651   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    1.7763   -2.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    2.9520   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    4.4300   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    5.3038   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    5.7612    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    6.5866    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    6.9862    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    6.5273   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    5.7044   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    2.4970    0.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    2.7683    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    1.8822    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    1.9339    2.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    1.1930    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    1.6226    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636    3.0129    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    0.7539    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -0.1503    1.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -1.2453    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.5713    2.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -2.4260    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -2.9510    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681   -4.0968   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -5.3953    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -6.4599   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -6.2344   -2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -4.9280   -2.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -3.8812   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -3.4073    1.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701   -3.9921    2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -3.8923    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -5.1342    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -5.4946   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -4.2375   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -3.9049   -3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -3.2806   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -6.0122   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -5.0993   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -4.7684    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -2.2104   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -0.3069   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -1.7932   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -0.1956   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -3.5275    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183   -4.2826    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1379   -2.7645    2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   -0.4289    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648    0.3246    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    1.1965    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    0.0211    2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    1.7777    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.2042   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    2.9887   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    2.5226   -3.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    3.9996   -3.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    4.1447   -3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    4.7762   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    4.6368   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    5.3881   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    2.8474   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    4.7189   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    4.6132   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    5.4707    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    6.9612    2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    7.6411    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    6.8216   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    5.3835   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    3.1311    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    3.5075    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    1.8747    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    1.4749    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    1.2978   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    3.4255   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570    3.1343    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    3.6731    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843    0.4131    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    1.3652   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -0.0680   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -2.0377   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -3.0585    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -2.0880   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -5.6289    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -7.4711   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845   -7.0532   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254   -4.7890   -3.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -2.8702   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -3.8132    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -3.6531    3.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -5.1021    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 55114  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₅H₅₇N₃O₉

Average Molecular Weight

783.963

Monoisotopic Molecular Weight

783.409480427

IUPAC Name

3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

beauvericin

CAS Registry Number

Not Available

SMILES

CC(C)C1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3

InChI Key

GYSCAQFHASJXRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
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	5.25	ALOGPS
logP	7.27	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.8	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	139.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	213.47 m³·mol⁻¹	ChemAxon
Polarizability	83.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	263.066	30932474
DeepCCS	[M-H]-	261.33	30932474
DeepCCS	[M-2H]-	295.366	30932474
DeepCCS	[M+Na]+	269.14	30932474
AllCCS	[M+H]+	291.2	32859911
AllCCS	[M+H-H2O]+	290.7	32859911
AllCCS	[M+NH4]+	291.7	32859911
AllCCS	[M+Na]+	291.8	32859911
AllCCS	[M-H]-	261.1	32859911
AllCCS	[M+Na-2H]-	265.5	32859911
AllCCS	[M+HCOO]-	270.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	23.8783 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4538.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	282.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	312.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1112.5 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	1224.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2186.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	986.4 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	2849.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	524.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	674.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	87.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	62.6 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	10.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	CC(C)C1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C	6404.8	Standard polar	33892256
3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	CC(C)C1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C	4877.7	Standard non polar	33892256
3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	CC(C)C1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C	5277.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 10V, Positive-QTOF	splash10-001r-0000000900-af84488f649f52ccf246	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 50V, Positive-QTOF	splash10-01po-0391000000-12d773e49fa862421d8c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 30V, Positive-QTOF	splash10-01ox-0090000200-f11de4ee4c70d60a58a1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 40V, Positive-QTOF	splash10-01ox-0190000000-e0409b10368d1e49f067	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 40V, Positive-QTOF	splash10-01ox-0190000000-833b457f6df84aff69ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 30V, Positive-QTOF	splash10-01ox-0090000200-dd4fdd3d50db30d9e8ae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 10V, Positive-QTOF	splash10-001r-0000000900-ec3217f98ff1e1369f7a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 20V, Positive-QTOF	splash10-001r-0010000900-f90d79a1a6d42df39199	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 10V, Positive-QTOF	splash10-001i-0000000900-756c004e3b20f881e13c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 20V, Positive-QTOF	splash10-001i-0000000900-0f20dea3ed0f0e1a719d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 40V, Positive-QTOF	splash10-00kf-7000002900-6a8be248c28a449f9041	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 10V, Negative-QTOF	splash10-001i-0000000900-f78b729e723f7a126056	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 20V, Negative-QTOF	splash10-001l-1000003900-cf52ecbf482478b8ee24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 40V, Negative-QTOF	splash10-0006-9000004100-33c3749286fe8672e280	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	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

C00027924

Chemspider ID

94757

KEGG Compound ID

C11590

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

105014

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1465651

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 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (HMDB0248918)

MOL for HMDB0248918 (3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D MOL for HMDB0248918 (3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D SDF for HMDB0248918 (3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D-SDF for HMDB0248918 (3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

PDB for HMDB0248918 (3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D PDB for HMDB0248918 (3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

SMILES for HMDB0248918 (3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

INCHI for HMDB0248918 (3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

Structure for HMDB0248918 (3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

3D Structure for HMDB0248918 (3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra