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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:34:58 UTC

Update Date

2021-09-26 23:16:29 UTC

HMDB ID

HMDB0259124

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trestatin B

Description

2-[(5-{[5-({5-[(3,4-dihydroxy-6-methyl-5-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Based on a literature review very few articles have been published on 2-[(5-{[5-({5-[(3,4-dihydroxy-6-methyl-5-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trestatin b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trestatin B 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

  Mrv1533004251506402D          

 66 71  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    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
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   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
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 56 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

HMDB0259124
     RDKit          3D
Trestatin B
129134  0  0  0  0  0  0  0  0999 V2000
    8.5836    0.9410   -2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5631    0.4010   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.7785   -1.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536    1.3151   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    0.4254    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    0.1640    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.4469    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.0584    2.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    0.3928    3.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   -0.2087    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -0.6251    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -0.9789    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -0.2892   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    0.3721    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    1.7634    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    1.7885    1.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    0.5029   -0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -0.6859   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -0.7228   -0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1675   -0.7963   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1206    0.3455   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    1.4486   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1651    2.5388   -1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1335   -0.0472   -1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0023   -0.9790   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1504   -0.3919   -0.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3085   -0.6913   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3298   -1.1239   -0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4100   -0.2999    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5160   -0.8361    1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7414   -0.8431    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7401    1.1187    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4421    1.9470    1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9516    1.6265   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6840    2.0756   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8250    0.6062   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8682    1.0137   -2.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584   -1.9523    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939   -1.4765    1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089   -2.1243   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934   -2.3797   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -1.8005   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -2.4148    0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -1.2359   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -0.6079   -2.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -1.7995   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -2.7486    0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -1.3034   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -1.4397   -1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    2.6033   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    2.9070    0.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4773    2.5426   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312    3.2907    0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497    1.0507    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    1.0374    0.5163 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7459   -0.1722    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729   -1.1104   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0337   -0.9364   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586   -1.9059   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504   -2.8604   -2.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9785    0.1811   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2436   -0.2250   -1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    0.5698    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1974    1.9594    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919    0.0530    1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4424   -1.1596    2.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3900    1.4881   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    0.0871   -2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    1.5775   -3.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -0.7004   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    1.6105   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.7530   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.5399    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -1.0332    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    0.5354    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    1.0937    3.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    0.1916   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    0.4704   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.1864    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    2.3499    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    2.3175    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    1.0247    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -0.7373    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011   -0.7757    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004251506402D          

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M  END
> <DATABASE_ID>
HMDB0259124

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H63NO28/c1-8-15(38-10-2-9(3-39)16(44)20(48)17(10)45)19(47)25(53)33(58-8)63-30-12(5-41)60-34(27(55)22(30)50)64-31-13(6-42)61-35(28(56)23(31)51)65-32-14(7-43)62-37(29(57)24(32)52)66-36-26(54)21(49)18(46)11(4-40)59-36/h2,8,10-57H,3-7H2,1H3

> <INCHI_KEY>
WEDWQCPYKKZMDF-UHFFFAOYSA-N

> <FORMULA>
C37H63NO28

> <MOLECULAR_WEIGHT>
969.89

> <EXACT_MASS>
969.353660393

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
93.43519155575515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-{[5-({5-[(3,4-dihydroxy-6-methyl-5-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-11.156230148

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.03350427554335

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.636515701977176

> <JCHEM_PKA_STRONGEST_BASIC>
7.031612214929274

> <JCHEM_POLAR_SURFACE_AREA>
479.47000000000014

> <JCHEM_REFRACTIVITY>
202.4290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-{[5-({5-[(3,4-dihydroxy-6-methyl-5-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259124
     RDKit          3D
Trestatin B
129134  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -21.339  -0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -22.673   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -22.673   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -20.005   3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   46                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   25   39                                                       
CONECT   39   38   20   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   18   43                                                       
CONECT   43   42   13   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   11   47                                                       
CONECT   47   46    6   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50    4   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    2   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   58   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   56   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

COMPND    HMDB0259124
HETATM    1  C1  UNL     1       8.584   0.941  -2.311  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.563   0.401  -1.299  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.315   0.778  -1.816  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.454   1.315  -0.896  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.030   0.425   0.062  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.672   0.164   0.048  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.067   0.447   1.407  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.075   0.058   2.470  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.613   0.393   3.746  1.00  0.00           O  
HETATM   10  O4  UNL     1       1.882  -0.209   1.625  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.266  -0.625   0.460  1.00  0.00           C  
HETATM   12  O5  UNL     1      -0.054  -0.979   0.591  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.934  -0.289  -0.217  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.007   0.372   0.636  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.544   1.763   0.995  1.00  0.00           C  
HETATM   16  O6  UNL     1      -0.448   1.789   1.823  1.00  0.00           O  
HETATM   17  O7  UNL     1      -3.129   0.503  -0.200  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.853  -0.686  -0.063  1.00  0.00           C  
HETATM   19  O8  UNL     1      -5.009  -0.723  -0.823  1.00  0.00           O  
HETATM   20  C12 UNL     1      -6.167  -0.796  -0.075  1.00  0.00           C  
HETATM   21  C13 UNL     1      -7.121   0.345  -0.349  1.00  0.00           C  
HETATM   22  C14 UNL     1      -6.341   1.449  -1.024  1.00  0.00           C  
HETATM   23  O9  UNL     1      -7.165   2.539  -1.318  1.00  0.00           O  
HETATM   24  O10 UNL     1      -8.133  -0.047  -1.214  1.00  0.00           O  
HETATM   25  C15 UNL     1      -9.002  -0.979  -0.748  1.00  0.00           C  
HETATM   26  O11 UNL     1     -10.150  -0.392  -0.240  1.00  0.00           O  
HETATM   27  C16 UNL     1     -11.308  -0.691  -0.896  1.00  0.00           C  
HETATM   28  O12 UNL     1     -12.330  -1.124  -0.051  1.00  0.00           O  
HETATM   29  C17 UNL     1     -12.410  -0.300   1.070  1.00  0.00           C  
HETATM   30  C18 UNL     1     -13.516  -0.836   1.961  1.00  0.00           C  
HETATM   31  O13 UNL     1     -14.741  -0.843   1.301  1.00  0.00           O  
HETATM   32  C19 UNL     1     -12.740   1.119   0.717  1.00  0.00           C  
HETATM   33  O14 UNL     1     -12.442   1.947   1.806  1.00  0.00           O  
HETATM   34  C20 UNL     1     -11.952   1.626  -0.462  1.00  0.00           C  
HETATM   35  O15 UNL     1     -10.684   2.076  -0.114  1.00  0.00           O  
HETATM   36  C21 UNL     1     -11.825   0.606  -1.540  1.00  0.00           C  
HETATM   37  O16 UNL     1     -10.868   1.014  -2.472  1.00  0.00           O  
HETATM   38  C22 UNL     1      -8.358  -1.952   0.162  1.00  0.00           C  
HETATM   39  O17 UNL     1      -8.294  -1.476   1.492  1.00  0.00           O  
HETATM   40  C23 UNL     1      -6.909  -2.124  -0.271  1.00  0.00           C  
HETATM   41  O18 UNL     1      -6.893  -2.380  -1.640  1.00  0.00           O  
HETATM   42  C24 UNL     1      -2.892  -1.800  -0.432  1.00  0.00           C  
HETATM   43  O19 UNL     1      -2.426  -2.415   0.733  1.00  0.00           O  
HETATM   44  C25 UNL     1      -1.674  -1.236  -1.160  1.00  0.00           C  
HETATM   45  O20 UNL     1      -2.117  -0.608  -2.307  1.00  0.00           O  
HETATM   46  C26 UNL     1       2.112  -1.799  -0.052  1.00  0.00           C  
HETATM   47  O21 UNL     1       2.151  -2.749   0.961  1.00  0.00           O  
HETATM   48  C27 UNL     1       3.494  -1.303  -0.330  1.00  0.00           C  
HETATM   49  O22 UNL     1       3.756  -1.440  -1.694  1.00  0.00           O  
HETATM   50  C28 UNL     1       5.964   2.603  -0.307  1.00  0.00           C  
HETATM   51  O23 UNL     1       5.445   2.907   0.930  1.00  0.00           O  
HETATM   52  C29 UNL     1       7.477   2.543  -0.182  1.00  0.00           C  
HETATM   53  O24 UNL     1       7.931   3.291   0.892  1.00  0.00           O  
HETATM   54  C30 UNL     1       7.850   1.051   0.010  1.00  0.00           C  
HETATM   55  N1  UNL     1       9.164   1.037   0.516  1.00  0.00           N  
HETATM   56  C31 UNL     1       9.746  -0.172   0.885  1.00  0.00           C  
HETATM   57  C32 UNL     1       9.973  -1.110  -0.221  1.00  0.00           C  
HETATM   58  C33 UNL     1      11.034  -0.936  -1.012  1.00  0.00           C  
HETATM   59  C34 UNL     1      11.259  -1.906  -2.147  1.00  0.00           C  
HETATM   60  O25 UNL     1      10.250  -2.860  -2.154  1.00  0.00           O  
HETATM   61  C35 UNL     1      11.979   0.181  -0.786  1.00  0.00           C  
HETATM   62  O26 UNL     1      13.244  -0.225  -1.279  1.00  0.00           O  
HETATM   63  C36 UNL     1      12.137   0.570   0.647  1.00  0.00           C  
HETATM   64  O27 UNL     1      12.197   1.959   0.809  1.00  0.00           O  
HETATM   65  C37 UNL     1      11.092   0.053   1.575  1.00  0.00           C  
HETATM   66  O28 UNL     1      11.442  -1.160   2.157  1.00  0.00           O  
HETATM   67  H1  UNL     1       9.390   1.488  -1.789  1.00  0.00           H  
HETATM   68  H2  UNL     1       9.046   0.087  -2.843  1.00  0.00           H  
HETATM   69  H3  UNL     1       8.094   1.577  -3.064  1.00  0.00           H  
HETATM   70  H4  UNL     1       7.620  -0.700  -1.259  1.00  0.00           H  
HETATM   71  H5  UNL     1       4.531   1.610  -1.483  1.00  0.00           H  
HETATM   72  H6  UNL     1       3.202   0.753  -0.750  1.00  0.00           H  
HETATM   73  H7  UNL     1       2.883   1.540   1.467  1.00  0.00           H  
HETATM   74  H8  UNL     1       4.236  -1.033   2.469  1.00  0.00           H  
HETATM   75  H9  UNL     1       5.045   0.535   2.263  1.00  0.00           H  
HETATM   76  H10 UNL     1       2.921   1.094   3.615  1.00  0.00           H  
HETATM   77  H11 UNL     1       1.308   0.192  -0.289  1.00  0.00           H  
HETATM   78  H12 UNL     1      -0.461   0.470  -0.864  1.00  0.00           H  
HETATM   79  H13 UNL     1      -2.229  -0.186   1.545  1.00  0.00           H  
HETATM   80  H14 UNL     1      -1.273   2.350   0.086  1.00  0.00           H  
HETATM   81  H15 UNL     1      -2.392   2.318   1.478  1.00  0.00           H  
HETATM   82  H16 UNL     1      -0.424   1.025   2.461  1.00  0.00           H  
HETATM   83  H17 UNL     1      -4.151  -0.737   1.012  1.00  0.00           H  
HETATM   84  H18 UNL     1      -5.901  -0.776   0.990  1.00  0.00           H  
HETATM   85  H19 UNL     1      -7.527   0.743   0.599  1.00  0.00           H  
HETATM   86  H20 UNL     1      -5.850   1.079  -1.945  1.00  0.00           H  
HETATM   87  H21 UNL     1      -5.501   1.809  -0.357  1.00  0.00           H  
HETATM   88  H22 UNL     1      -7.497   2.898  -0.438  1.00  0.00           H  
HETATM   89  H23 UNL     1      -9.363  -1.578  -1.644  1.00  0.00           H  
HETATM   90  H24 UNL     1     -11.197  -1.385  -1.754  1.00  0.00           H  
HETATM   91  H25 UNL     1     -11.436  -0.374   1.594  1.00  0.00           H  
HETATM   92  H26 UNL     1     -13.318  -1.872   2.305  1.00  0.00           H  
HETATM   93  H27 UNL     1     -13.646  -0.139   2.830  1.00  0.00           H  
HETATM   94  H28 UNL     1     -15.509  -0.638   1.892  1.00  0.00           H  
HETATM   95  H29 UNL     1     -13.819   1.187   0.519  1.00  0.00           H  
HETATM   96  H30 UNL     1     -12.309   2.883   1.462  1.00  0.00           H  
HETATM   97  H31 UNL     1     -12.553   2.480  -0.888  1.00  0.00           H  
HETATM   98  H32 UNL     1     -10.005   1.924  -0.820  1.00  0.00           H  
HETATM   99  H33 UNL     1     -12.781   0.429  -2.054  1.00  0.00           H  
HETATM  100  H34 UNL     1     -10.915   0.423  -3.263  1.00  0.00           H  
HETATM  101  H35 UNL     1      -8.808  -2.968   0.137  1.00  0.00           H  
HETATM  102  H36 UNL     1      -8.072  -2.187   2.123  1.00  0.00           H  
HETATM  103  H37 UNL     1      -6.428  -2.955   0.242  1.00  0.00           H  
HETATM  104  H38 UNL     1      -6.959  -3.332  -1.857  1.00  0.00           H  
HETATM  105  H39 UNL     1      -3.351  -2.553  -1.062  1.00  0.00           H  
HETATM  106  H40 UNL     1      -2.428  -3.401   0.667  1.00  0.00           H  
HETATM  107  H41 UNL     1      -1.003  -2.059  -1.403  1.00  0.00           H  
HETATM  108  H42 UNL     1      -1.833  -1.150  -3.099  1.00  0.00           H  
HETATM  109  H43 UNL     1       1.587  -2.187  -0.952  1.00  0.00           H  
HETATM  110  H44 UNL     1       3.065  -2.776   1.321  1.00  0.00           H  
HETATM  111  H45 UNL     1       4.283  -1.914   0.193  1.00  0.00           H  
HETATM  112  H46 UNL     1       4.439  -2.114  -1.887  1.00  0.00           H  
HETATM  113  H47 UNL     1       5.776   3.431  -1.052  1.00  0.00           H  
HETATM  114  H48 UNL     1       6.079   2.600   1.620  1.00  0.00           H  
HETATM  115  H49 UNL     1       7.983   2.842  -1.123  1.00  0.00           H  
HETATM  116  H50 UNL     1       8.658   3.874   0.612  1.00  0.00           H  
HETATM  117  H51 UNL     1       7.171   0.636   0.819  1.00  0.00           H  
HETATM  118  H52 UNL     1       9.803   1.791   0.185  1.00  0.00           H  
HETATM  119  H53 UNL     1       9.127  -0.686   1.696  1.00  0.00           H  
HETATM  120  H54 UNL     1       9.311  -1.968  -0.407  1.00  0.00           H  
HETATM  121  H55 UNL     1      11.312  -1.309  -3.064  1.00  0.00           H  
HETATM  122  H56 UNL     1      12.240  -2.390  -1.931  1.00  0.00           H  
HETATM  123  H57 UNL     1      10.583  -3.756  -1.936  1.00  0.00           H  
HETATM  124  H58 UNL     1      11.699   1.048  -1.433  1.00  0.00           H  
HETATM  125  H59 UNL     1      13.844   0.584  -1.227  1.00  0.00           H  
HETATM  126  H60 UNL     1      13.121   0.160   1.022  1.00  0.00           H  
HETATM  127  H61 UNL     1      12.794   2.359   0.132  1.00  0.00           H  
HETATM  128  H62 UNL     1      10.891   0.765   2.427  1.00  0.00           H  
HETATM  129  H63 UNL     1      12.122  -0.957   2.856  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   54   70
CONECT    3    4
CONECT    4    5   50   71
CONECT    5    6
CONECT    6    7   48   72
CONECT    7    8   10   73
CONECT    8    9   74   75
CONECT    9   76
CONECT   10   11
CONECT   11   12   46   77
CONECT   12   13
CONECT   13   14   44   78
CONECT   14   15   17   79
CONECT   15   16   80   81
CONECT   16   82
CONECT   17   18
CONECT   18   19   42   83
CONECT   19   20
CONECT   20   21   40   84
CONECT   21   22   24   85
CONECT   22   23   86   87
CONECT   23   88
CONECT   24   25
CONECT   25   26   38   89
CONECT   26   27
CONECT   27   28   36   90
CONECT   28   29
CONECT   29   30   32   91
CONECT   30   31   92   93
CONECT   31   94
CONECT   32   33   34   95
CONECT   33   96
CONECT   34   35   36   97
CONECT   35   98
CONECT   36   37   99
CONECT   37  100
CONECT   38   39   40  101
CONECT   39  102
CONECT   40   41  103
CONECT   41  104
CONECT   42   43   44  105
CONECT   43  106
CONECT   44   45  107
CONECT   45  108
CONECT   46   47   48  109
CONECT   47  110
CONECT   48   49  111
CONECT   49  112
CONECT   50   51   52  113
CONECT   51  114
CONECT   52   53   54  115
CONECT   53  116
CONECT   54   55  117
CONECT   55   56  118
CONECT   56   57   65  119
CONECT   57   58   58  120
CONECT   58   59   61
CONECT   59   60  121  122
CONECT   60  123
CONECT   61   62   63  124
CONECT   62  125
CONECT   63   64   65  126
CONECT   64  127
CONECT   65   66  128
CONECT   66  129
END

HMDB0259124
     RDKit          3D
Trestatin B
129134  0  0  0  0  0  0  0  0999 V2000
    8.5836    0.9410   -2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5631    0.4010   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.7785   -1.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536    1.3151   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    0.4254    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    0.1640    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.4469    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.0584    2.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    0.3928    3.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   -0.2087    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -0.6251    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -0.9789    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -0.2892   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    0.3721    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    1.7634    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    1.7885    1.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    0.5029   -0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -0.6859   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -0.7228   -0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1675   -0.7963   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1206    0.3455   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    1.4486   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1651    2.5388   -1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1335   -0.0472   -1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0023   -0.9790   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1504   -0.3919   -0.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3085   -0.6913   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3298   -1.1239   -0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4100   -0.2999    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5160   -0.8361    1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7414   -0.8431    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7401    1.1187    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4421    1.9470    1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9516    1.6265   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6840    2.0756   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8250    0.6062   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8682    1.0137   -2.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3584   -1.9523    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939   -1.4765    1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089   -2.1243   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934   -2.3797   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -1.8005   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -2.4148    0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -1.2359   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -0.6079   -2.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -1.7995   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -2.7486    0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -1.3034   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -1.4397   -1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    2.6033   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    2.9070    0.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4773    2.5426   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312    3.2907    0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497    1.0507    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    1.0374    0.5163 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7459   -0.1722    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729   -1.1104   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0337   -0.9364   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586   -1.9059   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504   -2.8604   -2.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9785    0.1811   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2436   -0.2250   -1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    0.5698    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1974    1.9594    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919    0.0530    1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4424   -1.1596    2.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3900    1.4881   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    0.0871   -2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    1.5775   -3.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -0.7004   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    1.6105   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.7530   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.5399    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -1.0332    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    0.5354    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    1.0937    3.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    0.1916   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    0.4704   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.1864    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    2.3499    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    2.3175    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    1.0247    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -0.7373    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011   -0.7757    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5273    0.7432    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503    1.0790   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5015    1.8094   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973    2.8981   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3626   -1.5781   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1971   -1.3845   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4356   -0.3736    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3176   -1.8723    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6456   -0.1390    2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5090   -0.6378    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8190    1.1871    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3094    2.8827    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5529    2.4801   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0052    1.9239   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7812    0.4292   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9149    0.4225   -3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8080   -2.9679    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0716   -2.1875    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4283   -2.9547    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9590   -3.3319   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -2.5530   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   -3.4006    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5866   -2.1867   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -2.7761    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -1.9143    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -2.1137   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    3.4309   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8028    1.7909    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1273   -0.6860    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114   -1.9682   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3125   -1.3092   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2399   -2.3896   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5830   -3.7561   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6990    1.0482   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8441    0.5845   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1212    0.1601    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7936    2.3591    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1222   -0.9566    2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Trestatin	MeSH
Trestatin C	MeSH
Trestatin a	MeSH

Chemical Formula

C₃₇H₆₃NO₂₈

Average Molecular Weight

969.89

Monoisotopic Molecular Weight

969.353660393

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H63NO28/c1-8-15(38-10-2-9(3-39)16(44)20(48)17(10)45)19(47)25(53)33(58-8)63-30-12(5-41)60-34(27(55)22(30)50)64-31-13(6-42)61-35(28(56)23(31)51)65-32-14(7-43)62-37(29(57)24(32)52)66-36-26(54)21(49)18(46)11(4-40)59-36/h2,8,10-57H,3-7H2,1H3

InChI Key

WEDWQCPYKKZMDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Oligosaccharide
Amino cyclitol glycoside
Glycosyl compound
O-glycosyl compound
Cyclitol or derivatives
Oxane
1,2-aminoalcohol
Secondary alcohol
Acetal
Secondary aliphatic amine
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Amine
Organonitrogen compound
Primary alcohol
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-2.6	ALOGPS
logP	-11	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	7.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	479.47 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	202.43 m³·mol⁻¹	ChemAxon
Polarizability	93.44 Å³	ChemAxon
Number of Rings	6	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]+	300.141	30932474
DeepCCS	[M-H]-	298.316	30932474
DeepCCS	[M-2H]-	331.803	30932474
DeepCCS	[M+Na]+	305.747	30932474
AllCCS	[M+H]+	276.9	32859911
AllCCS	[M+H-H2O]+	277.7	32859911
AllCCS	[M+NH4]+	276.2	32859911
AllCCS	[M+Na]+	275.9	32859911
AllCCS	[M-H]-	282.1	32859911
AllCCS	[M+Na-2H]-	286.5	32859911
AllCCS	[M+HCOO]-	291.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

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

2316562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3054987

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 Trestatin B (HMDB0259124)

MOL for HMDB0259124 (Trestatin B)

3D MOL for HMDB0259124 (Trestatin B)

3D SDF for HMDB0259124 (Trestatin B)

3D-SDF for HMDB0259124 (Trestatin B)

PDB for HMDB0259124 (Trestatin B)

3D PDB for HMDB0259124 (Trestatin B)

SMILES for HMDB0259124 (Trestatin B)

INCHI for HMDB0259124 (Trestatin B)

Structure for HMDB0259124 (Trestatin B)

3D Structure for HMDB0259124 (Trestatin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices