Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:26:05 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039077

Secondary Accession Numbers

HMDB39077

Metabolite Identification

Common Name

Lactariamide B

Description

Lactariamide B belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Based on a literature review a significant number of articles have been published on Lactariamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 09121200262D          

 42 41  0  0  0  0            999 V2000
    2.8565   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093   -3.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -2.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573   -1.4961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -1.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255    2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351    3.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521    3.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1596    3.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  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
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  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
 16 17  2  0  0  0  0
 17 18  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0039077
     RDKit          3D
Lactariamide B
113112  0  0  0  0  0  0  0  0999 V2000
  -10.4862    1.6989    2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5872    0.8475    2.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9419   -0.3463    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4436   -0.2289    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7913    0.2063   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6610   -0.5641   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3338   -0.5702   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6242    0.7852   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3244    1.0847   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597    0.2552   -2.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    0.3043   -2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -0.0179   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745   -1.3997   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -1.6687    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -1.5631    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -2.3808    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -2.2414   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -2.4817   -2.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -0.9236   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -0.2496   -2.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -0.4038   -0.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    0.8963   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    1.7905    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    1.2275    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.6317   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.2572   -2.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -0.0782   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    0.4569    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -0.3048    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -0.6354    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831    0.6342    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932    0.9502    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889   -0.0501    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059    2.2077    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4249    2.2009    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624    1.5527   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5880    0.0953   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627   -0.7221    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9359   -0.4522   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036   -1.3213    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2130   -1.1262    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6795   -1.4853   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5852    1.0884    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7592    2.3211    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1620    2.4415    3.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3539    0.5483    3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4925    1.5210    2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0906   -1.1022    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7345   -0.9117    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3741    0.4999    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0830   -1.1828    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5698    1.3080   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6058    0.1640   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5380   -0.3999   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0081   -1.6615   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3213   -0.8243    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7341   -1.3603   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3052    1.5938   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337    0.7534    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704    2.1724   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3189    1.1754   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6856   -0.8294   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    0.5647   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    1.2928   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.4235   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    0.1256   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005    0.7250   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6033   -1.4052   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654   -2.2060   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -1.0843    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -2.7408    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -0.4467    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -1.7525    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -3.5056    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -2.2884    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -2.9650   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -1.7236   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.8981    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    1.3078   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    2.8288   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    1.8166    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    1.9331    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    1.5257   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -1.0923   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -1.0346   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    1.4052   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.4223    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -1.1879    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -1.2463   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -1.2409    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.3363   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511   -1.0166    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829    0.3464    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -0.2309    3.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8464    2.8627    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293    2.8172    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0469    1.8201    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7213    3.3007    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720    2.0272   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791    1.8993   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459   -0.1983   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999   -0.1585   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857   -1.7889   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211   -0.5747    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   -0.7922   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2220    0.5825    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880   -0.9731    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4339   -2.3734    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6931   -1.8073    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5110   -0.0995    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0658   -2.3197   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590   -0.5947   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7538   -1.7987   -0.6142 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
  4  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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 18 77  1  0
 21 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 33 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 42113  1  0
M  END


  Mrv0541 09121200262D          

 42 41  0  0  0  0            999 V2000
    2.8565   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093   -3.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -2.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573   -1.4961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -1.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255    2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351    3.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521    3.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1596    3.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  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
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  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
 16 17  2  0  0  0  0
 17 18  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039077

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/b30-27+,33-29+

> <INCHI_KEY>
SFUUTBQJLKKRBN-AQENTWCGSA-N

> <FORMULA>
C37H71NO4

> <MOLECULAR_WEIGHT>
593.9639

> <EXACT_MASS>
593.538309765

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
78.33516863467815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanamide

> <ALOGPS_LOGP>
9.04

> <JCHEM_LOGP>
10.764866168000001

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815402977487224

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.792677668300414

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794369914404533

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
181.8685

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039077
     RDKit          3D
Lactariamide B
113112  0  0  0  0  0  0  0  0999 V2000
  -10.4862    1.6989    2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5872    0.8475    2.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9419   -0.3463    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4436   -0.2289    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7913    0.2063   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6610   -0.5641   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3338   -0.5702   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6242    0.7852   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3244    1.0847   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597    0.2552   -2.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    0.3043   -2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -0.0179   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745   -1.3997   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -1.6687    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -1.5631    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -2.3808    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -2.2414   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -2.4817   -2.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -0.9236   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -0.2496   -2.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -0.4038   -0.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    0.8963   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    1.7905    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    1.2275    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.6317   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.2572   -2.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -0.0782   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    0.4569    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -0.3048    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -0.6354    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831    0.6342    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932    0.9502    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889   -0.0501    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059    2.2077    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4249    2.2009    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624    1.5527   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5880    0.0953   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627   -0.7221    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9359   -0.4522   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036   -1.3213    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2130   -1.1262    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6795   -1.4853   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5852    1.0884    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7592    2.3211    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1620    2.4415    3.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3539    0.5483    3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4925    1.5210    2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0906   -1.1022    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7345   -0.9117    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3741    0.4999    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0830   -1.1828    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5698    1.3080   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6058    0.1640   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5380   -0.3999   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0081   -1.6615   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3213   -0.8243    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7341   -1.3603   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3052    1.5938   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337    0.7534    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704    2.1724   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3189    1.1754   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6856   -0.8294   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    0.5647   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    1.2928   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.4235   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    0.1256   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005    0.7250   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6033   -1.4052   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654   -2.2060   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -1.0843    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -2.7408    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -0.4467    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -1.7525    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -3.5056    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -2.2884    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -2.9650   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -1.7236   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.8981    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    1.3078   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    2.8288   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    1.8166    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    1.9331    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    1.5257   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -1.0923   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -1.0346   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    1.4052   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.4223    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -1.1879    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -1.2463   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -1.2409    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.3363   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511   -1.0166    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829    0.3464    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -0.2309    3.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8464    2.8627    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293    2.8172    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0469    1.8201    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7213    3.3007    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720    2.0272   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791    1.8993   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459   -0.1983   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999   -0.1585   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857   -1.7889   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211   -0.5747    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   -0.7922   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2220    0.5825    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880   -0.9731    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4339   -2.3734    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6931   -1.8073    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5110   -0.0995    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0658   -2.3197   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590   -0.5947   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7538   -1.7987   -0.6142 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
  4  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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 18 77  1  0
 21 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 33 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 42113  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0       5.332  -4.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.181  -5.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.901  -4.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.750  -5.095   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.470  -4.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.681  -5.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.961  -4.329   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.112  -5.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.112  -6.375   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.644  -6.760   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.644  -5.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.621  -4.329   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.470  -5.095   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.190  -4.329   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.039  -5.095   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.759  -4.329   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.612  -5.095   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.612  -6.375   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.098  -4.585   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.818  -5.352   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.667  -4.329   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      14.667  -2.793   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      13.598  -0.939   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.598   1.199   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.530  -1.492   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.019   0.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.952  -0.529   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.441   0.985   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.373   0.433   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.862   1.948   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.795   1.395   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.716   2.910   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.784   2.358   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.975  -3.555   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.295   3.873   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.362   3.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.874   4.835   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.941   4.282   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.452   5.797   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.519   5.245   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.031   6.760   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.098   6.207   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    1   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21                                                       
CONECT   21   11   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   35                                                       
CONECT   34   25                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0039077
HETATM    1  C1  UNL     1     -10.486   1.699   2.326  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.587   0.848   2.845  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.942  -0.346   2.075  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.444  -0.229   0.739  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.791   0.206  -0.487  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.661  -0.564  -1.044  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.334  -0.570  -0.408  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.624   0.785  -0.551  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.324   1.085  -1.974  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.360   0.255  -2.713  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.931   0.304  -2.415  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.308  -0.018  -1.141  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.474  -1.400  -0.606  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.768  -1.669   0.657  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.335  -1.563   0.850  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.330  -2.381   0.167  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.121  -2.241  -1.273  1.00  0.00           C  
HETATM   18  O1  UNL     1      -3.140  -2.482  -2.143  1.00  0.00           O  
HETATM   19  C18 UNL     1      -1.515  -0.924  -1.615  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.911  -0.250  -2.620  1.00  0.00           O  
HETATM   21  N1  UNL     1      -0.478  -0.404  -0.815  1.00  0.00           N  
HETATM   22  C19 UNL     1       0.118   0.896  -1.154  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.047   1.791   0.037  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.602   1.228   1.133  1.00  0.00           O  
HETATM   25  C21 UNL     1       1.570   0.632  -1.496  1.00  0.00           C  
HETATM   26  O4  UNL     1       1.549  -0.257  -2.594  1.00  0.00           O  
HETATM   27  C22 UNL     1       2.274  -0.078  -0.391  1.00  0.00           C  
HETATM   28  C23 UNL     1       3.365   0.457   0.151  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.035  -0.305   1.265  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.461  -0.635   0.845  1.00  0.00           C  
HETATM   31  C26 UNL     1       6.183   0.634   0.587  1.00  0.00           C  
HETATM   32  C27 UNL     1       7.293   0.950   1.303  1.00  0.00           C  
HETATM   33  C28 UNL     1       7.689  -0.050   2.317  1.00  0.00           C  
HETATM   34  C29 UNL     1       8.006   2.208   1.089  1.00  0.00           C  
HETATM   35  C30 UNL     1       9.425   2.201   0.677  1.00  0.00           C  
HETATM   36  C31 UNL     1       9.762   1.553  -0.602  1.00  0.00           C  
HETATM   37  C32 UNL     1       9.588   0.095  -0.753  1.00  0.00           C  
HETATM   38  C33 UNL     1      10.463  -0.722   0.175  1.00  0.00           C  
HETATM   39  C34 UNL     1      11.936  -0.452  -0.082  1.00  0.00           C  
HETATM   40  C35 UNL     1      12.704  -1.321   0.901  1.00  0.00           C  
HETATM   41  C36 UNL     1      14.213  -1.126   0.728  1.00  0.00           C  
HETATM   42  C37 UNL     1      14.680  -1.485  -0.645  1.00  0.00           C  
HETATM   43  H1  UNL     1      -9.585   1.088   2.079  1.00  0.00           H  
HETATM   44  H2  UNL     1     -10.759   2.321   1.479  1.00  0.00           H  
HETATM   45  H3  UNL     1     -10.162   2.441   3.137  1.00  0.00           H  
HETATM   46  H4  UNL     1     -11.354   0.548   3.933  1.00  0.00           H  
HETATM   47  H5  UNL     1     -12.492   1.521   2.999  1.00  0.00           H  
HETATM   48  H6  UNL     1     -11.091  -1.102   2.131  1.00  0.00           H  
HETATM   49  H7  UNL     1     -12.735  -0.912   2.699  1.00  0.00           H  
HETATM   50  H8  UNL     1     -13.374   0.500   0.827  1.00  0.00           H  
HETATM   51  H9  UNL     1     -13.083  -1.183   0.472  1.00  0.00           H  
HETATM   52  H10 UNL     1     -11.570   1.308  -0.452  1.00  0.00           H  
HETATM   53  H11 UNL     1     -12.606   0.164  -1.307  1.00  0.00           H  
HETATM   54  H12 UNL     1     -10.538  -0.400  -2.155  1.00  0.00           H  
HETATM   55  H13 UNL     1     -11.008  -1.662  -1.029  1.00  0.00           H  
HETATM   56  H14 UNL     1      -9.321  -0.824   0.654  1.00  0.00           H  
HETATM   57  H15 UNL     1      -8.734  -1.360  -0.949  1.00  0.00           H  
HETATM   58  H16 UNL     1      -9.305   1.594  -0.191  1.00  0.00           H  
HETATM   59  H17 UNL     1      -7.734   0.753   0.066  1.00  0.00           H  
HETATM   60  H18 UNL     1      -7.970   2.172  -1.988  1.00  0.00           H  
HETATM   61  H19 UNL     1      -9.319   1.175  -2.511  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.686  -0.829  -2.762  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.466   0.565  -3.813  1.00  0.00           H  
HETATM   64  H22 UNL     1      -5.512   1.293  -2.833  1.00  0.00           H  
HETATM   65  H23 UNL     1      -5.444  -0.423  -3.184  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.177   0.126  -1.293  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.500   0.725  -0.325  1.00  0.00           H  
HETATM   68  H26 UNL     1      -6.603  -1.405  -0.263  1.00  0.00           H  
HETATM   69  H27 UNL     1      -5.465  -2.206  -1.327  1.00  0.00           H  
HETATM   70  H28 UNL     1      -5.277  -1.084   1.500  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.063  -2.741   0.953  1.00  0.00           H  
HETATM   72  H30 UNL     1      -3.007  -0.447   0.835  1.00  0.00           H  
HETATM   73  H31 UNL     1      -3.162  -1.753   1.988  1.00  0.00           H  
HETATM   74  H32 UNL     1      -2.531  -3.506   0.378  1.00  0.00           H  
HETATM   75  H33 UNL     1      -1.306  -2.288   0.668  1.00  0.00           H  
HETATM   76  H34 UNL     1      -1.246  -2.965  -1.548  1.00  0.00           H  
HETATM   77  H35 UNL     1      -3.325  -1.724  -2.729  1.00  0.00           H  
HETATM   78  H36 UNL     1      -0.111  -0.898   0.003  1.00  0.00           H  
HETATM   79  H37 UNL     1      -0.365   1.308  -2.045  1.00  0.00           H  
HETATM   80  H38 UNL     1       0.270   2.829  -0.155  1.00  0.00           H  
HETATM   81  H39 UNL     1      -1.125   1.817   0.285  1.00  0.00           H  
HETATM   82  H40 UNL     1       0.919   1.933   1.772  1.00  0.00           H  
HETATM   83  H41 UNL     1       2.128   1.526  -1.776  1.00  0.00           H  
HETATM   84  H42 UNL     1       1.081  -1.092  -2.285  1.00  0.00           H  
HETATM   85  H43 UNL     1       1.920  -1.035  -0.008  1.00  0.00           H  
HETATM   86  H44 UNL     1       3.761   1.405  -0.192  1.00  0.00           H  
HETATM   87  H45 UNL     1       4.091   0.422   2.115  1.00  0.00           H  
HETATM   88  H46 UNL     1       3.453  -1.188   1.542  1.00  0.00           H  
HETATM   89  H47 UNL     1       5.416  -1.246  -0.085  1.00  0.00           H  
HETATM   90  H48 UNL     1       5.947  -1.241   1.613  1.00  0.00           H  
HETATM   91  H49 UNL     1       5.866   1.336  -0.158  1.00  0.00           H  
HETATM   92  H50 UNL     1       7.951  -1.017   1.871  1.00  0.00           H  
HETATM   93  H51 UNL     1       8.583   0.346   2.866  1.00  0.00           H  
HETATM   94  H52 UNL     1       6.915  -0.231   3.090  1.00  0.00           H  
HETATM   95  H53 UNL     1       7.846   2.863   2.013  1.00  0.00           H  
HETATM   96  H54 UNL     1       7.429   2.817   0.304  1.00  0.00           H  
HETATM   97  H55 UNL     1      10.047   1.820   1.538  1.00  0.00           H  
HETATM   98  H56 UNL     1       9.721   3.301   0.574  1.00  0.00           H  
HETATM   99  H57 UNL     1       9.072   2.027  -1.382  1.00  0.00           H  
HETATM  100  H58 UNL     1      10.779   1.899  -0.998  1.00  0.00           H  
HETATM  101  H59 UNL     1       8.546  -0.198  -0.589  1.00  0.00           H  
HETATM  102  H60 UNL     1       9.800  -0.159  -1.822  1.00  0.00           H  
HETATM  103  H61 UNL     1      10.286  -1.789  -0.066  1.00  0.00           H  
HETATM  104  H62 UNL     1      10.221  -0.575   1.238  1.00  0.00           H  
HETATM  105  H63 UNL     1      12.234  -0.792  -1.091  1.00  0.00           H  
HETATM  106  H64 UNL     1      12.222   0.583   0.094  1.00  0.00           H  
HETATM  107  H65 UNL     1      12.488  -0.973   1.946  1.00  0.00           H  
HETATM  108  H66 UNL     1      12.434  -2.373   0.824  1.00  0.00           H  
HETATM  109  H67 UNL     1      14.693  -1.807   1.465  1.00  0.00           H  
HETATM  110  H68 UNL     1      14.511  -0.099   0.993  1.00  0.00           H  
HETATM  111  H69 UNL     1      14.066  -2.320  -1.043  1.00  0.00           H  
HETATM  112  H70 UNL     1      14.659  -0.595  -1.322  1.00  0.00           H  
HETATM  113  H71 UNL     1      15.754  -1.799  -0.614  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   19   76
CONECT   18   77
CONECT   19   20   20   21
CONECT   21   22   78
CONECT   22   23   25   79
CONECT   23   24   80   81
CONECT   24   82
CONECT   25   26   27   83
CONECT   26   84
CONECT   27   28   28   85
CONECT   28   29   86
CONECT   29   30   87   88
CONECT   30   31   89   90
CONECT   31   32   32   91
CONECT   32   33   34
CONECT   33   92   93   94
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37   99  100
CONECT   37   38  101  102
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42  109  110
CONECT   42  111  112  113
END

HMDB0039077
     RDKit          3D
Lactariamide B
113112  0  0  0  0  0  0  0  0999 V2000
  -10.4862    1.6989    2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5872    0.8475    2.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9419   -0.3463    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4436   -0.2289    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7913    0.2063   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6610   -0.5641   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3338   -0.5702   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6242    0.7852   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3244    1.0847   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597    0.2552   -2.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    0.3043   -2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -0.0179   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745   -1.3997   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -1.6687    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -1.5631    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -2.3808    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -2.2414   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -2.4817   -2.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -0.9236   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -0.2496   -2.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -0.4038   -0.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    0.8963   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    1.7905    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    1.2275    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.6317   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.2572   -2.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -0.0782   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    0.4569    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -0.3048    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -0.6354    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831    0.6342    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932    0.9502    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889   -0.0501    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059    2.2077    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4249    2.2009    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624    1.5527   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5880    0.0953   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627   -0.7221    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9359   -0.4522   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036   -1.3213    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2130   -1.1262    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6795   -1.4853   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5852    1.0884    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7592    2.3211    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1620    2.4415    3.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3539    0.5483    3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4925    1.5210    2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0906   -1.1022    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7345   -0.9117    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3741    0.4999    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0830   -1.1828    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5698    1.3080   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6058    0.1640   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5380   -0.3999   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0081   -1.6615   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3213   -0.8243    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7341   -1.3603   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3052    1.5938   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337    0.7534    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704    2.1724   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3189    1.1754   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6856   -0.8294   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    0.5647   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    1.2928   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.4235   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    0.1256   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005    0.7250   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6033   -1.4052   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654   -2.2060   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -1.0843    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -2.7408    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -0.4467    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -1.7525    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -3.5056    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -2.2884    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -2.9650   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -1.7236   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.8981    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    1.3078   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    2.8288   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    1.8166    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    1.9331    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    1.5257   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -1.0923   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -1.0346   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    1.4052   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.4223    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -1.1879    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -1.2463   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -1.2409    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.3363   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511   -1.0166    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829    0.3464    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -0.2309    3.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8464    2.8627    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293    2.8172    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0469    1.8201    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7213    3.3007    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720    2.0272   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791    1.8993   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459   -0.1983   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999   -0.1585   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857   -1.7889   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211   -0.5747    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   -0.7922   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2220    0.5825    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880   -0.9731    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4339   -2.3734    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6931   -1.8073    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5110   -0.0995    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0658   -2.3197   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590   -0.5947   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7538   -1.7987   -0.6142 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
  4  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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 18 77  1  0
 21 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 33 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 42113  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4E,8E)-N-2'-Hydroxyoctadecanoyl-2-amino-9-methyl-4,8-octadecadine-1,3-diol	HMDB
N-[(8E)-1,3-Dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanimidate	HMDB
Lactariamide b	MeSH

Chemical Formula

C₃₇H₇₁NO₄

Average Molecular Weight

593.9639

Monoisotopic Molecular Weight

593.538309765

IUPAC Name

N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanamide

Traditional Name

N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC

InChI Identifier

InChI=1S/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/b30-27+,33-29+

InChI Key

SFUUTBQJLKKRBN-AQENTWCGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

Ceramide
Fatty amide
Monosaccharide
Fatty acyl
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039077)
Membrane (HMDB: HMDB0039077)

Not Available

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
Water Solubility	0.00015 g/L	ALOGPS
logP	9.04	ALOGPS
logP	10.76	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	181.87 m³·mol⁻¹	ChemAxon
Polarizability	78.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	253.351	31661259
DarkChem	[M-H]-	246.838	31661259
DeepCCS	[M+H]+	256.152	30932474
DeepCCS	[M-H]-	253.794	30932474
DeepCCS	[M-2H]-	287.448	30932474
DeepCCS	[M+Na]+	263.615	30932474
AllCCS	[M+H]+	263.2	32859911
AllCCS	[M+H-H2O]+	262.6	32859911
AllCCS	[M+NH4]+	263.7	32859911
AllCCS	[M+Na]+	263.8	32859911
AllCCS	[M-H]-	248.8	32859911
AllCCS	[M+Na-2H]-	253.6	32859911
AllCCS	[M+HCOO]-	259.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lactariamide B	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC	3702.6	Standard polar	33892256
Lactariamide B	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC	3732.1	Standard non polar	33892256
Lactariamide B	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC	4498.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lactariamide B,1TMS,isomer #1	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4343.6	Semi standard non polar	33892256
Lactariamide B,1TMS,isomer #2	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4421.3	Semi standard non polar	33892256
Lactariamide B,1TMS,isomer #3	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C	4408.4	Semi standard non polar	33892256
Lactariamide B,1TMS,isomer #4	CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C	4375.2	Semi standard non polar	33892256
Lactariamide B,2TMS,isomer #1	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4279.5	Semi standard non polar	33892256
Lactariamide B,2TMS,isomer #2	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C	4285.8	Semi standard non polar	33892256
Lactariamide B,2TMS,isomer #3	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C	4316.2	Semi standard non polar	33892256
Lactariamide B,2TMS,isomer #4	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C	4296.1	Semi standard non polar	33892256
Lactariamide B,2TMS,isomer #5	CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C	4333.1	Semi standard non polar	33892256
Lactariamide B,2TMS,isomer #6	CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4364.9	Semi standard non polar	33892256
Lactariamide B,3TMS,isomer #1	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C	4265.7	Semi standard non polar	33892256
Lactariamide B,3TMS,isomer #2	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C	4309.8	Semi standard non polar	33892256
Lactariamide B,3TMS,isomer #3	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4360.1	Semi standard non polar	33892256
Lactariamide B,3TMS,isomer #4	CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4364.9	Semi standard non polar	33892256
Lactariamide B,4TMS,isomer #1	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4389.6	Semi standard non polar	33892256
Lactariamide B,4TMS,isomer #1	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4143.6	Standard non polar	33892256
Lactariamide B,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4678.7	Semi standard non polar	33892256
Lactariamide B,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4705.6	Semi standard non polar	33892256
Lactariamide B,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	4731.9	Semi standard non polar	33892256
Lactariamide B,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C(C)(C)C	4681.1	Semi standard non polar	33892256
Lactariamide B,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4883.4	Semi standard non polar	33892256
Lactariamide B,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	4897.6	Semi standard non polar	33892256
Lactariamide B,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C(C)(C)C	4824.4	Semi standard non polar	33892256
Lactariamide B,2TBDMS,isomer #4	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	4922.1	Semi standard non polar	33892256
Lactariamide B,2TBDMS,isomer #5	CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C(C)(C)C	4873.6	Semi standard non polar	33892256
Lactariamide B,2TBDMS,isomer #6	CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4898.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (1 TMS) - 70eV, Positive	splash10-0udr-3364469000-91d593aedf9ac9b9f391	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS ("Lactariamide B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactariamide B 10V, Positive-QTOF	splash10-004l-0021190000-25286f72ca732941b35e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactariamide B 20V, Positive-QTOF	splash10-0006-1294040000-4a03c7b77280c570b48d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactariamide B 40V, Positive-QTOF	splash10-0006-6391000000-4d10c99bc7f57e6a44d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactariamide B 10V, Negative-QTOF	splash10-0006-0000090000-c86ea38f7b7091b46b74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactariamide B 20V, Negative-QTOF	splash10-0006-1048090000-4b7eee0a042b2451c113	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactariamide B 40V, Negative-QTOF	splash10-0f6w-6193000000-c145656c2510837d6d95	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB018577

KNApSAcK ID

C00046071

Chemspider ID

9170742

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10995547

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Pruett ST, Bushnev A, Hagedorn K, Adiga M, Haynes CA, Sullards MC, Liotta DC, Merrill AH Jr: Biodiversity of sphingoid bases ("sphingosines") and related amino alcohols. J Lipid Res. 2008 Aug;49(8):1621-39. doi: 10.1194/jlr.R800012-JLR200. Epub 2008 May 21. [PubMed:18499644 ]
Hannun YA, Obeid LM: Ceramide: an intracellular signal for apoptosis. Trends Biochem Sci. 1995 Feb;20(2):73-7. [PubMed:7701566 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Lactariamide B (HMDB0039077)

MOL for HMDB0039077 (Lactariamide B)

3D MOL for HMDB0039077 (Lactariamide B)

3D SDF for HMDB0039077 (Lactariamide B)

3D-SDF for HMDB0039077 (Lactariamide B)

PDB for HMDB0039077 (Lactariamide B)

3D PDB for HMDB0039077 (Lactariamide B)

SMILES for HMDB0039077 (Lactariamide B)

INCHI for HMDB0039077 (Lactariamide B)

Structure for HMDB0039077 (Lactariamide B)

3D Structure for HMDB0039077 (Lactariamide B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra