Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:41:58 UTC

Update Date

2021-09-26 23:03:20 UTC

HMDB ID

HMDB0251362

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dilactitol tyramine

Description

Dilactitol tyramine belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a significant number of articles have been published on Dilactitol tyramine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dilactitol tyramine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dilactitol tyramine 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

  Mrv1652309112110422D          

 55 57  0  0  0  0            999 V2000
   -1.6757   -4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402   -5.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -6.1726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -6.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -6.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -4.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -7.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175   -7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734   -6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498   -5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -6.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057   -5.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853   -4.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3530   -6.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412   -7.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -8.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -7.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -5.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -6.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -4.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -4.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -3.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -2.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -3.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -6.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -5.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -2.3920    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 12 30  1  0  0  0  0
 11 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 49  1  0  0  0  0
 43 50  1  0  0  0  0
 42 51  1  0  0  0  0
 34 52  1  0  0  0  0
 33 53  1  0  0  0  0
  4 54  1  0  0  0  0
  3 55  1  0  0  0  0
M  END

HMDB0251362
     RDKit          3D
Dilactitol tyramine
109111  0  0  0  0  0  0  0  0999 V2000
   -4.3245    1.4649    3.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    2.1529    2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    1.6885    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    2.0717    0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371    0.1784    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419    0.1250   -0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -0.5238   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131    0.4329   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -0.0601    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9164    0.7610    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6502    2.0870    0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8940   -1.5345    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2746   -1.7958    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027   -2.0406   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1415   -1.4706   -1.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9250   -1.6824   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -1.5143   -2.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -0.4567   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -1.7211   -0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -1.0603    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -2.1452    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.4185    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    0.0816    1.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    1.1198    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.7528   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    2.8516   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    2.4907   -2.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    3.4474   -3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    4.7405   -2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    5.6944   -3.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    5.0874   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    7.0907   -1.0170 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    4.1448   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.0282    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -1.1530    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.9650    2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -0.7636    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253    0.5300    0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6476    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -1.0312   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358   -0.4503    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223   -1.3887   -0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -1.0736    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7909   -2.0472    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1055   -1.8751   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2152    0.3109    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9227    0.6845    1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639    1.3324    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331    1.9032    1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    0.7718   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    1.7993   -0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -3.0387   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -3.8780    0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -3.7591   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -3.0477   -1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    1.1008    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144    3.2146    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    2.2560    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    2.2375   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058    2.7779    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.3064    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -0.8700    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4572    0.1230    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8189    0.4322    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2138    0.7822   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9339    2.1449    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4253   -2.0798    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4614   -2.7616    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5592   -3.1371   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1126   -1.5854   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957   -2.5858   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698   -1.4735   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    0.0417   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -1.6096   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -1.7522    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -2.1648   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -1.2320    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    0.3373    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    0.7508   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.9458    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    2.1958    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    1.0787   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.4733   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    3.1218   -4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    5.4626   -4.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    4.3622    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -1.2243   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474   -1.9910    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -2.3652    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -0.0238    2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.7438   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.1575   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -1.5638    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480   -0.3902    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821   -1.2697    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657   -3.1006    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7119   -1.8096    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9274   -2.4106   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801    0.2857   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    0.1123    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6044    2.1564   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131    1.7356    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848    0.4535   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    2.4364   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -2.9074   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -4.5286    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -4.7083   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -4.1273   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -2.6793   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 23 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 39 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 16  7  1  0
 33 26  1  0
 50 41  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  4 60  1  0
  5 61  1  0
  7 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 41 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 48101  1  0
 49102  1  0
 50103  1  0
 51104  1  0
 52105  1  0
 53106  1  0
 54107  1  0
 54108  1  0
 55109  1  0
M  END

  Mrv1652309112110422D          

 55 57  0  0  0  0            999 V2000
   -1.6757   -4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402   -5.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -6.1726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -6.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -6.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -4.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -7.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175   -7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734   -6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498   -5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -6.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057   -5.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853   -4.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3530   -6.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412   -7.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -8.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -7.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -5.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -6.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -4.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -4.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -3.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -2.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -3.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -6.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -5.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952   -2.3920    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 12 30  1  0  0  0  0
 11 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 49  1  0  0  0  0
 43 50  1  0  0  0  0
 42 51  1  0  0  0  0
 34 52  1  0  0  0  0
 33 53  1  0  0  0  0
  4 54  1  0  0  0  0
  3 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251362

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)CN(CCC1=CC(I)=C(O)C=C1)CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C32H54INO21/c33-13-5-12(1-2-14(13)39)3-4-34(6-15(40)21(44)29(17(42)8-35)54-31-27(50)25(48)23(46)19(10-37)52-31)7-16(41)22(45)30(18(43)9-36)55-32-28(51)26(49)24(47)20(11-38)53-32/h1-2,5,15-32,35-51H,3-4,6-11H2

> <INCHI_KEY>
REIOWOMOIKSGTH-UHFFFAOYSA-N

> <FORMULA>
C32H54INO21

> <MOLECULAR_WEIGHT>
915.674

> <EXACT_MASS>
915.2233

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
83.05482712736575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-(4-hydroxy-3-iodophenyl)ethyl](2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl)amino}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,4,5-tetrol

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-7.732595734303676

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.911410602479503

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.879516353080039

> <JCHEM_PKA_STRONGEST_BASIC>
8.105299050930572

> <JCHEM_POLAR_SURFACE_AREA>
384.07000000000005

> <JCHEM_REFRACTIVITY>
189.81030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(4-hydroxy-3-iodophenyl)ethyl](2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl)amino}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251362
     RDKit          3D
Dilactitol tyramine
109111  0  0  0  0  0  0  0  0999 V2000
   -4.3245    1.4649    3.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    2.1529    2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    1.6885    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    2.0717    0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371    0.1784    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419    0.1250   -0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -0.5238   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131    0.4329   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -0.0601    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9164    0.7610    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6502    2.0870    0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8940   -1.5345    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2746   -1.7958    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027   -2.0406   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1415   -1.4706   -1.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9250   -1.6824   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -1.5143   -2.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -0.4567   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -1.7211   -0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -1.0603    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -2.1452    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.4185    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    0.0816    1.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    1.1198    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.7528   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    2.8516   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    2.4907   -2.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    3.4474   -3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    4.7405   -2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    5.6944   -3.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    5.0874   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    7.0907   -1.0170 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    4.1448   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.0282    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -1.1530    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.9650    2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -0.7636    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253    0.5300    0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6476    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -1.0312   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358   -0.4503    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223   -1.3887   -0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -1.0736    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7909   -2.0472    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1055   -1.8751   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2152    0.3109    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9227    0.6845    1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639    1.3324    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331    1.9032    1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    0.7718   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    1.7993   -0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -3.0387   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -3.8780    0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -3.7591   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -3.0477   -1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    1.1008    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144    3.2146    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    2.2560    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    2.2375   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058    2.7779    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.3064    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -0.8700    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4572    0.1230    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8189    0.4322    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2138    0.7822   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9339    2.1449    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4253   -2.0798    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4614   -2.7616    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5592   -3.1371   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1126   -1.5854   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957   -2.5858   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698   -1.4735   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    0.0417   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -1.6096   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -1.7522    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -2.1648   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -1.2320    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    0.3373    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    0.7508   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.9458    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    2.1958    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    1.0787   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.4733   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    3.1218   -4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    5.4626   -4.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    4.3622    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -1.2243   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474   -1.9910    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -2.3652    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -0.0238    2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.7438   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.1575   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -1.5638    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480   -0.3902    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821   -1.2697    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657   -3.1006    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7119   -1.8096    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9274   -2.4106   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801    0.2857   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    0.1123    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6044    2.1564   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131    1.7356    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848    0.4535   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    2.4364   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -2.9074   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -4.5286    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -4.7083   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -4.1273   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -2.6793   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 23 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 39 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 16  7  1  0
 33 26  1  0
 50 41  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  4 60  1  0
  5 61  1  0
  7 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 41 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 48101  1  0
 49102  1  0
 50103  1  0
 51104  1  0
 52105  1  0
 53106  1  0
 54107  1  0
 54108  1  0
 55109  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.128  -7.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.419  -5.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.255  -4.969   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.800  -5.473   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.509  -6.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.673  -7.994   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.382  -9.506   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.073 -10.010   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.364 -11.522   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.800 -12.530   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.255 -12.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.419 -13.034   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.874 -12.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.165 -11.018   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.292  -8.498   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.620 -10.514   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.038 -13.539   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.493 -13.034   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.658 -14.043   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.113 -13.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.404 -12.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.240 -11.018   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.784 -11.522   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.531  -9.506   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.986  -9.002   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -11.859 -11.522   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -11.277 -14.547   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.367 -15.555   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.128 -14.547   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.546 -10.514   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.820 -12.026   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.984 -11.018   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.439 -11.522   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.603 -10.514   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.058 -11.018   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.222 -10.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.677 -10.514   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.349 -12.530   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.312  -9.002   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.476  -7.994   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.185  -6.481   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.349  -5.473   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.804  -5.977   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.095  -7.490   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.931  -8.498   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.551  -7.994   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.715  -6.986   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.969  -4.969   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.058  -3.961   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.730  -5.977   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.730 -13.034   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.693  -9.506   0.000  0.00  0.00           O+0
HETATM   54  I   UNK     0       0.364  -4.465   0.000  0.00  0.00           I+0
HETATM   55  O   UNK     0      -2.546  -3.457   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   31                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
CONECT   29   20                                                            
CONECT   30   12                                                            
CONECT   31   11                                                            
CONECT   32    9   33                                                       
CONECT   33   32   34   53                                                  
CONECT   34   33   35   52                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   51                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   44                                                            
CONECT   50   43                                                            
CONECT   51   42                                                            
CONECT   52   34                                                            
CONECT   53   33                                                            
CONECT   54    4                                                            
CONECT   55    3                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0251362
HETATM    1  O1  UNL     1      -4.325   1.465   3.128  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.791   2.153   2.036  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.395   1.688   0.738  1.00  0.00           C  
HETATM    4  O2  UNL     1      -5.797   2.072   0.933  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.437   0.178   0.543  1.00  0.00           C  
HETATM    6  O3  UNL     1      -5.442   0.125  -0.527  1.00  0.00           O  
HETATM    7  C4  UNL     1      -6.575  -0.524  -0.067  1.00  0.00           C  
HETATM    8  O4  UNL     1      -7.613   0.433  -0.037  1.00  0.00           O  
HETATM    9  C5  UNL     1      -8.708  -0.060   0.670  1.00  0.00           C  
HETATM   10  C6  UNL     1      -9.916   0.761   0.359  1.00  0.00           C  
HETATM   11  O5  UNL     1      -9.650   2.087   0.742  1.00  0.00           O  
HETATM   12  C7  UNL     1      -8.894  -1.535   0.494  1.00  0.00           C  
HETATM   13  O6  UNL     1     -10.275  -1.796   0.548  1.00  0.00           O  
HETATM   14  C8  UNL     1      -8.403  -2.041  -0.840  1.00  0.00           C  
HETATM   15  O7  UNL     1      -9.142  -1.471  -1.855  1.00  0.00           O  
HETATM   16  C9  UNL     1      -6.925  -1.682  -0.926  1.00  0.00           C  
HETATM   17  O8  UNL     1      -6.557  -1.514  -2.275  1.00  0.00           O  
HETATM   18  C10 UNL     1      -3.198  -0.457  -0.041  1.00  0.00           C  
HETATM   19  O9  UNL     1      -3.893  -1.721  -0.543  1.00  0.00           O  
HETATM   20  C11 UNL     1      -2.210  -1.060   0.864  1.00  0.00           C  
HETATM   21  O10 UNL     1      -1.521  -2.145   0.158  1.00  0.00           O  
HETATM   22  C12 UNL     1      -1.302  -0.418   1.761  1.00  0.00           C  
HETATM   23  N1  UNL     1       0.012   0.082   1.239  1.00  0.00           N  
HETATM   24  C13 UNL     1      -0.241   1.120   0.326  1.00  0.00           C  
HETATM   25  C14 UNL     1       0.969   1.753  -0.270  1.00  0.00           C  
HETATM   26  C15 UNL     1       0.471   2.852  -1.190  1.00  0.00           C  
HETATM   27  C16 UNL     1       0.195   2.491  -2.489  1.00  0.00           C  
HETATM   28  C17 UNL     1      -0.259   3.447  -3.381  1.00  0.00           C  
HETATM   29  C18 UNL     1      -0.428   4.741  -2.963  1.00  0.00           C  
HETATM   30  O11 UNL     1      -0.876   5.694  -3.836  1.00  0.00           O  
HETATM   31  C19 UNL     1      -0.146   5.087  -1.655  1.00  0.00           C  
HETATM   32  I1  UNL     1      -0.409   7.091  -1.017  1.00  0.00           I  
HETATM   33  C20 UNL     1       0.308   4.145  -0.751  1.00  0.00           C  
HETATM   34  C21 UNL     1       0.810  -1.028   0.933  1.00  0.00           C  
HETATM   35  C22 UNL     1       2.243  -1.153   1.159  1.00  0.00           C  
HETATM   36  O12 UNL     1       2.531  -0.965   2.547  1.00  0.00           O  
HETATM   37  C23 UNL     1       3.323  -0.764   0.260  1.00  0.00           C  
HETATM   38  O13 UNL     1       3.725   0.530   0.564  1.00  0.00           O  
HETATM   39  C24 UNL     1       4.598  -1.648   0.341  1.00  0.00           C  
HETATM   40  O14 UNL     1       5.449  -1.031  -0.634  1.00  0.00           O  
HETATM   41  C25 UNL     1       6.536  -0.450   0.021  1.00  0.00           C  
HETATM   42  O15 UNL     1       7.622  -1.389  -0.169  1.00  0.00           O  
HETATM   43  C26 UNL     1       8.673  -1.074   0.651  1.00  0.00           C  
HETATM   44  C27 UNL     1       9.791  -2.047   0.344  1.00  0.00           C  
HETATM   45  O16 UNL     1      10.105  -1.875  -1.001  1.00  0.00           O  
HETATM   46  C28 UNL     1       9.215   0.311   0.433  1.00  0.00           C  
HETATM   47  O17 UNL     1       9.923   0.684   1.571  1.00  0.00           O  
HETATM   48  C29 UNL     1       8.164   1.332   0.173  1.00  0.00           C  
HETATM   49  O18 UNL     1       7.633   1.903   1.325  1.00  0.00           O  
HETATM   50  C30 UNL     1       7.007   0.772  -0.653  1.00  0.00           C  
HETATM   51  O19 UNL     1       6.122   1.799  -0.847  1.00  0.00           O  
HETATM   52  C31 UNL     1       4.333  -3.039  -0.142  1.00  0.00           C  
HETATM   53  O20 UNL     1       3.766  -3.878   0.827  1.00  0.00           O  
HETATM   54  C32 UNL     1       5.433  -3.759  -0.819  1.00  0.00           C  
HETATM   55  O21 UNL     1       5.978  -3.048  -1.882  1.00  0.00           O  
HETATM   56  H1  UNL     1      -5.208   1.101   2.907  1.00  0.00           H  
HETATM   57  H2  UNL     1      -4.214   3.215   2.187  1.00  0.00           H  
HETATM   58  H3  UNL     1      -2.716   2.256   2.023  1.00  0.00           H  
HETATM   59  H4  UNL     1      -4.054   2.237  -0.118  1.00  0.00           H  
HETATM   60  H5  UNL     1      -6.006   2.778   0.298  1.00  0.00           H  
HETATM   61  H6  UNL     1      -4.770  -0.306   1.420  1.00  0.00           H  
HETATM   62  H7  UNL     1      -6.359  -0.870   0.974  1.00  0.00           H  
HETATM   63  H8  UNL     1      -8.457   0.123   1.753  1.00  0.00           H  
HETATM   64  H9  UNL     1     -10.819   0.432   0.940  1.00  0.00           H  
HETATM   65  H10 UNL     1     -10.214   0.782  -0.688  1.00  0.00           H  
HETATM   66  H11 UNL     1      -8.934   2.145   1.424  1.00  0.00           H  
HETATM   67  H12 UNL     1      -8.425  -2.080   1.338  1.00  0.00           H  
HETATM   68  H13 UNL     1     -10.461  -2.762   0.719  1.00  0.00           H  
HETATM   69  H14 UNL     1      -8.559  -3.137  -0.871  1.00  0.00           H  
HETATM   70  H15 UNL     1     -10.113  -1.585  -1.700  1.00  0.00           H  
HETATM   71  H16 UNL     1      -6.396  -2.586  -0.565  1.00  0.00           H  
HETATM   72  H17 UNL     1      -7.370  -1.474  -2.863  1.00  0.00           H  
HETATM   73  H18 UNL     1      -2.904   0.042  -0.937  1.00  0.00           H  
HETATM   74  H19 UNL     1      -3.945  -1.610  -1.514  1.00  0.00           H  
HETATM   75  H20 UNL     1      -2.867  -1.752   1.551  1.00  0.00           H  
HETATM   76  H21 UNL     1      -1.934  -2.165  -0.728  1.00  0.00           H  
HETATM   77  H22 UNL     1      -0.915  -1.232   2.487  1.00  0.00           H  
HETATM   78  H23 UNL     1      -1.689   0.337   2.412  1.00  0.00           H  
HETATM   79  H24 UNL     1      -0.829   0.751  -0.579  1.00  0.00           H  
HETATM   80  H25 UNL     1      -0.828   1.946   0.790  1.00  0.00           H  
HETATM   81  H26 UNL     1       1.651   2.196   0.487  1.00  0.00           H  
HETATM   82  H27 UNL     1       1.526   1.079  -0.948  1.00  0.00           H  
HETATM   83  H28 UNL     1       0.325   1.473  -2.825  1.00  0.00           H  
HETATM   84  H29 UNL     1      -0.463   3.122  -4.382  1.00  0.00           H  
HETATM   85  H30 UNL     1      -1.089   5.463  -4.790  1.00  0.00           H  
HETATM   86  H31 UNL     1       0.539   4.362   0.269  1.00  0.00           H  
HETATM   87  H32 UNL     1       0.632  -1.224  -0.190  1.00  0.00           H  
HETATM   88  H33 UNL     1       0.347  -1.991   1.365  1.00  0.00           H  
HETATM   89  H34 UNL     1       2.424  -2.365   1.186  1.00  0.00           H  
HETATM   90  H35 UNL     1       2.344  -0.024   2.795  1.00  0.00           H  
HETATM   91  H36 UNL     1       3.039  -0.744  -0.826  1.00  0.00           H  
HETATM   92  H37 UNL     1       3.714   1.157  -0.163  1.00  0.00           H  
HETATM   93  H38 UNL     1       5.029  -1.564   1.319  1.00  0.00           H  
HETATM   94  H39 UNL     1       6.448  -0.390   1.103  1.00  0.00           H  
HETATM   95  H40 UNL     1       8.382  -1.270   1.710  1.00  0.00           H  
HETATM   96  H41 UNL     1       9.466  -3.101   0.465  1.00  0.00           H  
HETATM   97  H42 UNL     1      10.712  -1.810   0.925  1.00  0.00           H  
HETATM   98  H43 UNL     1      10.927  -2.411  -1.225  1.00  0.00           H  
HETATM   99  H44 UNL     1       9.980   0.286  -0.401  1.00  0.00           H  
HETATM  100  H45 UNL     1       9.618   0.112   2.316  1.00  0.00           H  
HETATM  101  H46 UNL     1       8.604   2.156  -0.427  1.00  0.00           H  
HETATM  102  H47 UNL     1       8.213   1.736   2.122  1.00  0.00           H  
HETATM  103  H48 UNL     1       7.485   0.454  -1.632  1.00  0.00           H  
HETATM  104  H49 UNL     1       6.490   2.436  -1.509  1.00  0.00           H  
HETATM  105  H50 UNL     1       3.457  -2.907  -0.881  1.00  0.00           H  
HETATM  106  H51 UNL     1       3.117  -4.529   0.414  1.00  0.00           H  
HETATM  107  H52 UNL     1       5.037  -4.708  -1.288  1.00  0.00           H  
HETATM  108  H53 UNL     1       6.222  -4.127  -0.123  1.00  0.00           H  
HETATM  109  H54 UNL     1       5.199  -2.679  -2.404  1.00  0.00           H  
CONECT    1    2   56
CONECT    2    3   57   58
CONECT    3    4    5   59
CONECT    4   60
CONECT    5    6   18   61
CONECT    6    7
CONECT    7    8   16   62
CONECT    8    9
CONECT    9   10   12   63
CONECT   10   11   64   65
CONECT   11   66
CONECT   12   13   14   67
CONECT   13   68
CONECT   14   15   16   69
CONECT   15   70
CONECT   16   17   71
CONECT   17   72
CONECT   18   19   20   73
CONECT   19   74
CONECT   20   21   22   75
CONECT   21   76
CONECT   22   23   77   78
CONECT   23   24   34
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   27   33
CONECT   27   28   83
CONECT   28   29   29   84
CONECT   29   30   31
CONECT   30   85
CONECT   31   32   33   33
CONECT   33   86
CONECT   34   35   87   88
CONECT   35   36   37   89
CONECT   36   90
CONECT   37   38   39   91
CONECT   38   92
CONECT   39   40   52   93
CONECT   40   41
CONECT   41   42   50   94
CONECT   42   43
CONECT   43   44   46   95
CONECT   44   45   96   97
CONECT   45   98
CONECT   46   47   48   99
CONECT   47  100
CONECT   48   49   50  101
CONECT   49  102
CONECT   50   51  103
CONECT   51  104
CONECT   52   53   54  105
CONECT   53  106
CONECT   54   55  107  108
CONECT   55  109
END

HMDB0251362
     RDKit          3D
Dilactitol tyramine
109111  0  0  0  0  0  0  0  0999 V2000
   -4.3245    1.4649    3.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    2.1529    2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    1.6885    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    2.0717    0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371    0.1784    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419    0.1250   -0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -0.5238   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131    0.4329   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -0.0601    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9164    0.7610    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6502    2.0870    0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8940   -1.5345    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2746   -1.7958    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027   -2.0406   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1415   -1.4706   -1.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9250   -1.6824   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -1.5143   -2.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -0.4567   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -1.7211   -0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -1.0603    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -2.1452    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.4185    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    0.0816    1.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    1.1198    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.7528   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    2.8516   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    2.4907   -2.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    3.4474   -3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    4.7405   -2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    5.6944   -3.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    5.0874   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    7.0907   -1.0170 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    4.1448   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.0282    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -1.1530    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.9650    2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -0.7636    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253    0.5300    0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6476    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -1.0312   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358   -0.4503    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223   -1.3887   -0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -1.0736    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7909   -2.0472    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1055   -1.8751   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2152    0.3109    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9227    0.6845    1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639    1.3324    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331    1.9032    1.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    0.7718   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    1.7993   -0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -3.0387   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -3.8780    0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -3.7591   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -3.0477   -1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    1.1008    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144    3.2146    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    2.2560    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    2.2375   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058    2.7779    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.3064    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -0.8700    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4572    0.1230    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8189    0.4322    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2138    0.7822   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9339    2.1449    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4253   -2.0798    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4614   -2.7616    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5592   -3.1371   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1126   -1.5854   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957   -2.5858   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698   -1.4735   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    0.0417   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -1.6096   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -1.7522    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -2.1648   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -1.2320    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    0.3373    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    0.7508   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.9458    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    2.1958    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    1.0787   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.4733   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    3.1218   -4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    5.4626   -4.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    4.3622    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -1.2243   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474   -1.9910    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -2.3652    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -0.0238    2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.7438   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.1575   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -1.5638    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480   -0.3902    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821   -1.2697    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657   -3.1006    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7119   -1.8096    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9274   -2.4106   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801    0.2857   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    0.1123    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6044    2.1564   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131    1.7356    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848    0.4535   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    2.4364   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -2.9074   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -4.5286    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -4.7083   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -4.1273   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -2.6793   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 23 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 39 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 16  7  1  0
 33 26  1  0
 50 41  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  4 60  1  0
  5 61  1  0
  7 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 41 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 48101  1  0
 49102  1  0
 50103  1  0
 51104  1  0
 52105  1  0
 53106  1  0
 54107  1  0
 54108  1  0
 55109  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄INO₂₁

Average Molecular Weight

915.674

Monoisotopic Molecular Weight

915.2233

IUPAC Name

6-{[2-(4-hydroxy-3-iodophenyl)ethyl](2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl)amino}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,4,5-tetrol

Traditional Name

6-{[2-(4-hydroxy-3-iodophenyl)ethyl](2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexyl)amino}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,4,5-tetrol

CAS Registry Number

Not Available

SMILES

OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)CN(CCC1=CC(I)=C(O)C=C1)CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO

InChI Identifier

InChI=1S/C32H54INO21/c33-13-5-12(1-2-14(13)39)3-4-34(6-15(40)21(44)29(17(42)8-35)54-31-27(50)25(48)23(46)19(10-37)52-31)7-16(41)22(45)30(18(43)9-36)55-32-28(51)26(49)24(47)20(11-38)53-32/h1-2,5,15-32,35-51H,3-4,6-11H2

InChI Key

REIOWOMOIKSGTH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Phenethylamine
2-iodophenol
2-halophenol
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Iodobenzene
Halobenzene
Benzenoid
Oxane
Monocyclic benzene moiety
Aryl iodide
Aryl halide
1,3-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Amine
Alcohol
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	-2.7	ALOGPS
logP	-7.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	8.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	384.07 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	189.81 m³·mol⁻¹	ChemAxon
Polarizability	83.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	276.792	30932474
DeepCCS	[M-H]-	274.909	30932474
DeepCCS	[M-2H]-	308.148	30932474
DeepCCS	[M+Na]+	282.533	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilactitol tyramine 10V, Negative-QTOF	splash10-03di-5010002329-79b1b7fd3783b92710f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilactitol tyramine 20V, Negative-QTOF	splash10-05fr-3512113940-91f6feaad9b66ae5f74b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilactitol tyramine 40V, Negative-QTOF	splash10-0a4i-7201964200-3ebbe29bafda963e1848	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilactitol tyramine 10V, Positive-QTOF	splash10-000i-0100000900-6bc3ee087aeac717b7be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilactitol tyramine 20V, Positive-QTOF	splash10-000i-2300020900-5e059abd869e5c67db2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilactitol tyramine 40V, Positive-QTOF	splash10-00di-6411931610-a58d5f92725061070e6d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78171380

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 Dilactitol tyramine (HMDB0251362)

MOL for HMDB0251362 (Dilactitol tyramine)

3D MOL for HMDB0251362 (Dilactitol tyramine)

3D SDF for HMDB0251362 (Dilactitol tyramine)

3D-SDF for HMDB0251362 (Dilactitol tyramine)

PDB for HMDB0251362 (Dilactitol tyramine)

3D PDB for HMDB0251362 (Dilactitol tyramine)

SMILES for HMDB0251362 (Dilactitol tyramine)

INCHI for HMDB0251362 (Dilactitol tyramine)

Structure for HMDB0251362 (Dilactitol tyramine)

3D Structure for HMDB0251362 (Dilactitol tyramine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra