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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:03:09 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035990

Secondary Accession Numbers

HMDB35990

Metabolite Identification

Common Name

Cerebroside B

Description

Cerebroside B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Cerebroside B.

Structure

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


  Mrv0541 02241209542D          

 51 51  0  0  0  0            999 V2000
    8.0854   -3.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226   -3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -2.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854   -2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226   -2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226   -0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -3.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779    1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495   -1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6360   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3989   -1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0854   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0854   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886    3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3989    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1020    0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 50  1  0  0  0  0
 20 21  2  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 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 34  1  0  0  0  0
 34 35  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
 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
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

HMDB0035990
     RDKit          3D
Cerebroside B
128128  0  0  0  0  0  0  0  0999 V2000
   -7.1846   -2.2416    4.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7002   -2.4844    2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.7746    2.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -1.9459    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   -1.4100    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8889    0.0760    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    0.8697    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    2.3419    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901    2.7851   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767    2.7164   -1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    3.6032   -2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    3.7148   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    2.5590   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    1.8446   -2.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.5956   -3.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    3.7113   -4.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746    2.7976   -3.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    3.9019   -3.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.8605   -2.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    2.0463   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.9307   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    2.7788   -0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    2.9072    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    2.5710    1.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    2.4442    1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    1.9052    3.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    2.7455    4.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    3.7930    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    4.2332    2.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    4.8102    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    5.8954    0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    4.3341   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    5.1071   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    1.0141   -3.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.1603   -4.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -0.3740   -3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -1.3089   -2.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -2.6636   -2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -2.9427   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -2.2203   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -2.8233    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -4.2862    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -2.0256    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -2.2166    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -3.5340    3.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -3.5422    4.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -3.1792    4.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -3.9380    4.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -4.0402    2.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -4.8737    2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915   -4.9815    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -2.2837    5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9522   -2.9959    4.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6576   -1.2277    4.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5694   -3.5719    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4211   -2.0545    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -2.2567    3.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412   -0.7162    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -3.0327    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782   -1.4412    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6065   -1.9048    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875   -1.5641   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752    0.3250    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4584    0.3582   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    0.5808    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.6807   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    2.4997    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402    2.9107    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    3.8861   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8179    2.3078   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418    2.9323   -2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    1.6232   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080    3.5607   -3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414    4.6731   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    4.4789   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    4.2608   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    3.0224   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.8282   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    0.9429   -2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    1.3454   -3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.8795   -4.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    4.5080   -4.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    0.9864   -2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    3.0305   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.8403   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    2.0328   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    2.2512   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    1.7624    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    1.9045    3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    0.8876    3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    2.8986    4.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    3.7286    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    4.0054    3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    5.2497    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    6.4665   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    4.4563   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    5.9212    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    1.1730   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    1.6610   -5.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -0.5584   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983   -1.0732   -3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -3.0431   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -3.3393   -3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -2.6013   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -4.0340   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -1.1549   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -4.7546    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -4.6369    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -4.6858   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037   -2.1632    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -0.9096    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -1.9189    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -1.4324    3.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209542D          

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M  END
> <DATABASE_ID>
HMDB0035990

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C(/C)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+

> <INCHI_KEY>
YBSQGNFRWZKFMJ-BOLNYJQLSA-N

> <FORMULA>
C41H77NO9

> <MOLECULAR_WEIGHT>
728.0514

> <EXACT_MASS>
727.559833067

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
89.979432068562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide

> <ALOGPS_LOGP>
6.72

> <JCHEM_LOGP>
8.104893192333337

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.662268438798357

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.064438214721454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
205.07980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035990
     RDKit          3D
Cerebroside B
128128  0  0  0  0  0  0  0  0999 V2000
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   -4.6152   -3.0327    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1905    4.4789   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8273    0.9429   -2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    1.3454   -3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.8795   -4.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    4.5080   -4.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    0.9864   -2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    3.0305   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6640    2.0328   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    2.2512   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    1.7624    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    1.9045    3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    0.8876    3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    2.8986    4.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    3.7286    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    4.0054    3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    5.2497    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    6.4665   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    4.4563   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    5.9212    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    1.1730   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    1.6610   -5.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -0.5584   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983   -1.0732   -3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -3.0431   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -3.3393   -3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -2.6013   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -4.0340   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -1.1549   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -4.7546    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -4.6369    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -4.6858   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037   -2.1632    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -0.9096    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -1.9189    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -1.4324    3.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -3.7166    3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -4.3785    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -2.8427    5.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -4.5392    5.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -3.2202    5.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -2.0442    4.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -3.4866    4.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -5.0022    4.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7516   -4.3579    2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789   -5.8772    2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -4.8853    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -5.9346    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616   -4.0966    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      15.093  -6.336   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.669  -6.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.957  -5.054   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.533  -5.054   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.821  -3.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.533  -2.634   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.821  -1.496   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.093  -3.915   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.669  -3.915   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.957  -2.634   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.669  -1.496   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.261  -3.915   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.980  -4.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.698  -3.488   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.559  -4.627   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.559  -6.193   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       4.698   1.067   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.132   1.779   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.132   3.345   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.420  -3.488   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.139  -4.342   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.286  -3.488   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.566  -4.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.990  -3.488   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.271  -4.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.271  -5.766   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.695  -3.488   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.976  -4.342   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.400  -3.488   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.682  -4.342   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.106  -3.488   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.387  -4.342   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.811  -3.488   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.093  -4.342   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.093  -5.766   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.672   6.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.811   4.912   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.672   3.488   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.672   1.779   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.390   1.067   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.967   1.779   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.685   1.067   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.404   1.779   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.122   1.067   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.698   1.779   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.417   1.067   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.135   1.779   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.711   1.067   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.569   1.779   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.850   1.067   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.850  -0.499   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   50                                                  
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   18   49   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

COMPND    HMDB0035990
HETATM    1  C1  UNL     1      -7.185  -2.242   4.300  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.700  -2.484   2.872  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.358  -1.775   2.747  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.769  -1.946   1.380  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.617  -1.410   0.270  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.889   0.076   0.390  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.597   0.870   0.381  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.958   2.342   0.506  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.790   2.785  -0.648  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.177   2.716  -1.999  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.083   3.603  -2.371  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.803   3.715  -1.703  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.905   2.559  -1.542  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.453   1.845  -2.762  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.658   2.596  -3.760  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.298   3.711  -4.289  1.00  0.00           O  
HETATM   17  C16 UNL     1       0.775   2.798  -3.501  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.291   3.902  -3.907  1.00  0.00           O  
HETATM   19  N1  UNL     1       1.618   1.861  -2.848  1.00  0.00           N  
HETATM   20  C17 UNL     1       3.020   2.046  -2.654  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.517   1.931  -1.281  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.147   2.779  -0.315  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.856   2.907   0.083  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.685   2.571   1.429  1.00  0.00           O  
HETATM   25  C20 UNL     1       0.327   2.444   1.714  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.081   1.905   3.090  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.627   2.746   4.078  1.00  0.00           O  
HETATM   28  C22 UNL     1      -0.357   3.793   1.580  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.641   4.233   2.891  1.00  0.00           O  
HETATM   30  C23 UNL     1       0.581   4.810   1.005  1.00  0.00           C  
HETATM   31  O7  UNL     1      -0.170   5.895   0.504  1.00  0.00           O  
HETATM   32  C24 UNL     1       1.435   4.334  -0.120  1.00  0.00           C  
HETATM   33  O8  UNL     1       2.639   5.107  -0.135  1.00  0.00           O  
HETATM   34  C25 UNL     1       3.814   1.014  -3.497  1.00  0.00           C  
HETATM   35  O9  UNL     1       3.553   1.160  -4.842  1.00  0.00           O  
HETATM   36  C26 UNL     1       3.473  -0.374  -3.049  1.00  0.00           C  
HETATM   37  C27 UNL     1       4.353  -1.309  -2.854  1.00  0.00           C  
HETATM   38  C28 UNL     1       4.021  -2.664  -2.414  1.00  0.00           C  
HETATM   39  C29 UNL     1       2.590  -2.943  -2.090  1.00  0.00           C  
HETATM   40  C30 UNL     1       2.062  -2.220  -0.913  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.445  -2.823   0.138  1.00  0.00           C  
HETATM   42  C32 UNL     1       1.298  -4.286   0.084  1.00  0.00           C  
HETATM   43  C33 UNL     1       0.927  -2.026   1.255  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.467  -2.217   2.602  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.357  -3.534   3.269  1.00  0.00           C  
HETATM   46  C36 UNL     1       1.937  -3.542   4.658  1.00  0.00           C  
HETATM   47  C37 UNL     1       3.346  -3.179   4.839  1.00  0.00           C  
HETATM   48  C38 UNL     1       4.439  -3.938   4.231  1.00  0.00           C  
HETATM   49  C39 UNL     1       4.574  -4.040   2.768  1.00  0.00           C  
HETATM   50  C40 UNL     1       5.844  -4.874   2.429  1.00  0.00           C  
HETATM   51  C41 UNL     1       5.991  -4.981   0.938  1.00  0.00           C  
HETATM   52  H1  UNL     1      -6.330  -2.284   5.004  1.00  0.00           H  
HETATM   53  H2  UNL     1      -7.952  -2.996   4.579  1.00  0.00           H  
HETATM   54  H3  UNL     1      -7.658  -1.228   4.380  1.00  0.00           H  
HETATM   55  H4  UNL     1      -6.569  -3.572   2.750  1.00  0.00           H  
HETATM   56  H5  UNL     1      -7.421  -2.055   2.175  1.00  0.00           H  
HETATM   57  H6  UNL     1      -4.647  -2.257   3.457  1.00  0.00           H  
HETATM   58  H7  UNL     1      -5.441  -0.716   3.009  1.00  0.00           H  
HETATM   59  H8  UNL     1      -4.615  -3.033   1.198  1.00  0.00           H  
HETATM   60  H9  UNL     1      -3.778  -1.441   1.373  1.00  0.00           H  
HETATM   61  H10 UNL     1      -6.606  -1.905   0.250  1.00  0.00           H  
HETATM   62  H11 UNL     1      -5.087  -1.564  -0.684  1.00  0.00           H  
HETATM   63  H12 UNL     1      -6.475   0.325   1.274  1.00  0.00           H  
HETATM   64  H13 UNL     1      -6.458   0.358  -0.510  1.00  0.00           H  
HETATM   65  H14 UNL     1      -3.891   0.581   1.164  1.00  0.00           H  
HETATM   66  H15 UNL     1      -4.149   0.681  -0.608  1.00  0.00           H  
HETATM   67  H16 UNL     1      -5.530   2.500   1.476  1.00  0.00           H  
HETATM   68  H17 UNL     1      -4.040   2.911   0.624  1.00  0.00           H  
HETATM   69  H18 UNL     1      -6.022   3.886  -0.454  1.00  0.00           H  
HETATM   70  H19 UNL     1      -6.818   2.308  -0.624  1.00  0.00           H  
HETATM   71  H20 UNL     1      -6.042   2.932  -2.724  1.00  0.00           H  
HETATM   72  H21 UNL     1      -4.967   1.623  -2.192  1.00  0.00           H  
HETATM   73  H22 UNL     1      -3.908   3.561  -3.522  1.00  0.00           H  
HETATM   74  H23 UNL     1      -4.541   4.673  -2.331  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.190   4.479  -2.330  1.00  0.00           H  
HETATM   76  H25 UNL     1      -2.838   4.261  -0.725  1.00  0.00           H  
HETATM   77  H26 UNL     1      -0.930   3.022  -1.126  1.00  0.00           H  
HETATM   78  H27 UNL     1      -2.151   1.828  -0.758  1.00  0.00           H  
HETATM   79  H28 UNL     1      -0.827   0.943  -2.472  1.00  0.00           H  
HETATM   80  H29 UNL     1      -2.334   1.345  -3.293  1.00  0.00           H  
HETATM   81  H30 UNL     1      -0.665   1.880  -4.701  1.00  0.00           H  
HETATM   82  H31 UNL     1      -0.735   4.508  -4.329  1.00  0.00           H  
HETATM   83  H32 UNL     1       1.177   0.986  -2.494  1.00  0.00           H  
HETATM   84  H33 UNL     1       3.359   3.030  -3.131  1.00  0.00           H  
HETATM   85  H34 UNL     1       3.415   0.840  -0.978  1.00  0.00           H  
HETATM   86  H35 UNL     1       4.664   2.033  -1.356  1.00  0.00           H  
HETATM   87  H36 UNL     1       1.153   2.251  -0.467  1.00  0.00           H  
HETATM   88  H37 UNL     1      -0.121   1.762   0.976  1.00  0.00           H  
HETATM   89  H38 UNL     1      -1.020   1.904   3.264  1.00  0.00           H  
HETATM   90  H39 UNL     1       0.449   0.888   3.245  1.00  0.00           H  
HETATM   91  H40 UNL     1       0.031   2.899   4.829  1.00  0.00           H  
HETATM   92  H41 UNL     1      -1.343   3.729   1.089  1.00  0.00           H  
HETATM   93  H42 UNL     1      -1.564   4.005   3.155  1.00  0.00           H  
HETATM   94  H43 UNL     1       1.200   5.250   1.825  1.00  0.00           H  
HETATM   95  H44 UNL     1       0.469   6.467  -0.015  1.00  0.00           H  
HETATM   96  H45 UNL     1       0.948   4.456  -1.120  1.00  0.00           H  
HETATM   97  H46 UNL     1       2.483   5.921   0.398  1.00  0.00           H  
HETATM   98  H47 UNL     1       4.885   1.173  -3.312  1.00  0.00           H  
HETATM   99  H48 UNL     1       4.250   1.661  -5.301  1.00  0.00           H  
HETATM  100  H49 UNL     1       2.419  -0.558  -2.925  1.00  0.00           H  
HETATM  101  H50 UNL     1       5.398  -1.073  -3.028  1.00  0.00           H  
HETATM  102  H51 UNL     1       4.713  -3.043  -1.620  1.00  0.00           H  
HETATM  103  H52 UNL     1       4.268  -3.339  -3.293  1.00  0.00           H  
HETATM  104  H53 UNL     1       1.975  -2.601  -2.970  1.00  0.00           H  
HETATM  105  H54 UNL     1       2.442  -4.034  -2.050  1.00  0.00           H  
HETATM  106  H55 UNL     1       2.140  -1.155  -0.802  1.00  0.00           H  
HETATM  107  H56 UNL     1       2.241  -4.755   0.406  1.00  0.00           H  
HETATM  108  H57 UNL     1       0.453  -4.637   0.740  1.00  0.00           H  
HETATM  109  H58 UNL     1       1.023  -4.686  -0.926  1.00  0.00           H  
HETATM  110  H59 UNL     1      -0.204  -2.163   1.246  1.00  0.00           H  
HETATM  111  H60 UNL     1       1.008  -0.910   1.031  1.00  0.00           H  
HETATM  112  H61 UNL     1       2.565  -1.919   2.683  1.00  0.00           H  
HETATM  113  H62 UNL     1       0.985  -1.432   3.277  1.00  0.00           H  
HETATM  114  H63 UNL     1       0.227  -3.717   3.463  1.00  0.00           H  
HETATM  115  H64 UNL     1       1.633  -4.378   2.665  1.00  0.00           H  
HETATM  116  H65 UNL     1       1.252  -2.843   5.249  1.00  0.00           H  
HETATM  117  H66 UNL     1       1.678  -4.539   5.101  1.00  0.00           H  
HETATM  118  H67 UNL     1       3.538  -3.220   5.973  1.00  0.00           H  
HETATM  119  H68 UNL     1       3.484  -2.044   4.675  1.00  0.00           H  
HETATM  120  H69 UNL     1       5.414  -3.487   4.611  1.00  0.00           H  
HETATM  121  H70 UNL     1       4.507  -5.002   4.633  1.00  0.00           H  
HETATM  122  H71 UNL     1       3.770  -4.580   2.247  1.00  0.00           H  
HETATM  123  H72 UNL     1       4.727  -3.088   2.240  1.00  0.00           H  
HETATM  124  H73 UNL     1       6.752  -4.358   2.823  1.00  0.00           H  
HETATM  125  H74 UNL     1       5.779  -5.877   2.851  1.00  0.00           H  
HETATM  126  H75 UNL     1       4.950  -4.885   0.512  1.00  0.00           H  
HETATM  127  H76 UNL     1       6.468  -5.935   0.651  1.00  0.00           H  
HETATM  128  H77 UNL     1       6.562  -4.097   0.590  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   17   81
CONECT   16   82
CONECT   17   18   18   19
CONECT   19   20   83
CONECT   20   21   34   84
CONECT   21   22   85   86
CONECT   22   23
CONECT   23   24   32   87
CONECT   24   25
CONECT   25   26   28   88
CONECT   26   27   89   90
CONECT   27   91
CONECT   28   29   30   92
CONECT   29   93
CONECT   30   31   32   94
CONECT   31   95
CONECT   32   33   96
CONECT   33   97
CONECT   34   35   36   98
CONECT   35   99
CONECT   36   37   37  100
CONECT   37   38  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41   41  106
CONECT   41   42   43
CONECT   42  107  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46   47  116  117
CONECT   47   48  118  119
CONECT   48   49  120  121
CONECT   49   50  122  123
CONECT   50   51  124  125
CONECT   51  126  127  128
END

HMDB0035990
     RDKit          3D
Cerebroside B
128128  0  0  0  0  0  0  0  0999 V2000
   -7.1846   -2.2416    4.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7002   -2.4844    2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.7746    2.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -1.9459    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   -1.4100    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8889    0.0760    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    0.8697    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    2.3419    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901    2.7851   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767    2.7164   -1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    3.6032   -2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    3.7148   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    2.5590   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    1.8446   -2.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.5956   -3.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    3.7113   -4.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746    2.7976   -3.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    3.9019   -3.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.8605   -2.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    2.0463   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.9307   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    2.7788   -0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    2.9072    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    2.5710    1.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    2.4442    1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    1.9052    3.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    2.7455    4.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    3.7930    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    4.2332    2.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    4.8102    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    5.8954    0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    4.3341   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    5.1071   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    1.0141   -3.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.1603   -4.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -0.3740   -3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -1.3089   -2.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -2.6636   -2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -2.9427   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -2.2203   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -2.8233    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -4.2862    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -2.0256    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -2.2166    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -3.5340    3.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -3.5422    4.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -3.1792    4.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -3.9380    4.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -4.0402    2.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -4.8737    2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915   -4.9815    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -2.2837    5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9522   -2.9959    4.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6576   -1.2277    4.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5694   -3.5719    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4211   -2.0545    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -2.2567    3.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412   -0.7162    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -3.0327    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782   -1.4412    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6065   -1.9048    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875   -1.5641   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752    0.3250    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4584    0.3582   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    0.5808    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.6807   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    2.4997    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402    2.9107    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    3.8861   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8179    2.3078   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418    2.9323   -2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    1.6232   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080    3.5607   -3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414    4.6731   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    4.4789   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    4.2608   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    3.0224   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.8282   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    0.9429   -2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    1.3454   -3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.8795   -4.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    4.5080   -4.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    0.9864   -2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    3.0305   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.8403   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    2.0328   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    2.2512   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    1.7624    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    1.9045    3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    0.8876    3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    2.8986    4.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    3.7286    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    4.0054    3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    5.2497    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    6.4665   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    4.4563   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    5.9212    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    1.1730   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    1.6610   -5.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -0.5584   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983   -1.0732   -3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -3.0431   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -3.3393   -3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -2.6013   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -4.0340   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -1.1549   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -4.7546    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -4.6369    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -4.6858   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037   -2.1632    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -0.9096    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -1.9189    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -1.4324    3.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -3.7166    3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -4.3785    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -2.8427    5.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -4.5392    5.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -3.2202    5.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -2.0442    4.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -3.4866    4.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -5.0022    4.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -4.5796    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   -3.0877    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -4.3579    2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789   -5.8772    2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -4.8853    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -5.9346    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616   -4.0966    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanimidate	HMDB
Cerebroside b	MeSH

Chemical Formula

C₄₁H₇₇NO₉

Average Molecular Weight

728.0514

Monoisotopic Molecular Weight

727.559833067

IUPAC Name

2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide

Traditional Name

2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide

CAS Registry Number

88642-46-0

SMILES

CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C(/C)CCCCCCCCC

InChI Identifier

InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+

InChI Key

YBSQGNFRWZKFMJ-BOLNYJQLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
3-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
11-oxosteroid
Oxosteroid
15-oxosteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Keto acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0035990)

Disposition

Biological location

Cell membrane (HMDB: HMDB0035990)

Cellular substructure

Organelle

Endosome

Endosome (HMDB: HMDB0035990)

Extracellular (HMDB: HMDB0035990)
Membrane (HMDB: HMDB0035990)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035990)

Source

Endogenous

Endogenous (HMDB: HMDB0035990)

Plant

Plant (HMDB: HMDB0035990)

Animal

Animal (HMDB: HMDB0035990)

Exogenous

Food

Food (HMDB: HMDB0035990)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035990)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035990)

Cellular process

Cell signaling (HMDB: HMDB0035990)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035990)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	180 - 190 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.5e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	6.72	ALOGPS
logP	8.1	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	168.94 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	205.08 m³·mol⁻¹	ChemAxon
Polarizability	89.98 Å³	ChemAxon
Number of Rings	1	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]+	277.802	31661259
DarkChem	[M-H]-	270.11	31661259
DeepCCS	[M+H]+	288.041	30932474
DeepCCS	[M-H]-	285.99	30932474
DeepCCS	[M-2H]-	319.233	30932474
DeepCCS	[M+Na]+	294.181	30932474
AllCCS	[M+H]+	279.9	32859911
AllCCS	[M+H-H2O]+	279.8	32859911
AllCCS	[M+NH4]+	280.0	32859911
AllCCS	[M+Na]+	280.0	32859911
AllCCS	[M-H]-	274.0	32859911
AllCCS	[M+Na-2H]-	279.5	32859911
AllCCS	[M+HCOO]-	285.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cerebroside B	CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C(/C)CCCCCCCCC	3710.1	Standard polar	33892256
Cerebroside B	CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C(/C)CCCCCCCCC	4734.7	Standard non polar	33892256
Cerebroside B	CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C(/C)CCCCCCCCC	5313.6	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 - Cerebroside B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cerebroside B GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	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 - Cerebroside B 10V, Positive-QTOF	splash10-03k9-0120932700-096baaaabc419f394b39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerebroside B 20V, Positive-QTOF	splash10-01ot-0331291100-9dc0eb6d53a89a87bf21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerebroside B 40V, Positive-QTOF	splash10-01ox-1892502000-49b4bc472d249b9d94b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerebroside B 10V, Negative-QTOF	splash10-056r-1440240900-5a63abf265a91408e640	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerebroside B 20V, Negative-QTOF	splash10-06vi-3890430400-cd28b1f244bda2a4dd41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerebroside B 40V, Negative-QTOF	splash10-0706-9442000000-9e76766cb65d7aa9e7e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerebroside B 10V, Positive-QTOF	splash10-01t9-0020072900-11b4254c6f9744254dd9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerebroside B 20V, Positive-QTOF	splash10-0002-5203589500-91953d66795003f1de35	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerebroside B 40V, Positive-QTOF	splash10-0006-9441022000-a67473fb7b1f55b49b3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerebroside B 10V, Negative-QTOF	splash10-004i-0000000900-6821de36305939eae31f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerebroside B 20V, Negative-QTOF	splash10-004l-8220257900-bdbac3877e060818ee89	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cerebroside B 40V, Negative-QTOF	splash10-0a4i-8497010000-4d5b8e1cd8b39d2f98ec	2021-09-24	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

FDB014798

KNApSAcK ID

C00044622

Chemspider ID

8185726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10010147

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1853011

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 ]
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Showing metabocard for Cerebroside B (HMDB0035990)

MOL for HMDB0035990 (Cerebroside B)

3D MOL for HMDB0035990 (Cerebroside B)

3D SDF for HMDB0035990 (Cerebroside B)

3D-SDF for HMDB0035990 (Cerebroside B)

PDB for HMDB0035990 (Cerebroside B)

3D PDB for HMDB0035990 (Cerebroside B)

SMILES for HMDB0035990 (Cerebroside B)

INCHI for HMDB0035990 (Cerebroside B)

Structure for HMDB0035990 (Cerebroside B)

3D Structure for HMDB0035990 (Cerebroside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra