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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:51 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030448

Secondary Accession Numbers

HMDB30448

Metabolite Identification

Common Name

Narasin

Description

Narasin belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a significant number of articles have been published on Narasin.

Structure

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


  Mrv0541 05061305142D          

 54 58  0  0  0  0            999 V2000
    0.8571    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    5.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    4.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    5.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    6.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    5.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    5.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    5.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    4.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    6.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    4.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    3.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 20 19  1  0  0  0  0
 23  4  1  0  0  0  0
 23 21  1  0  0  0  0
 24  5  1  0  0  0  0
 24 21  1  0  0  0  0
 25  6  1  0  0  0  0
 25 22  1  0  0  0  0
 26  7  1  0  0  0  0
 26 22  1  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 27  1  0  0  0  0
 35 30  1  0  0  0  0
 36 23  1  0  0  0  0
 36 28  1  0  0  0  0
 37 24  1  0  0  0  0
 37 31  1  0  0  0  0
 38 25  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40 11  1  0  0  0  0
 40 19  1  0  0  0  0
 40 33  1  0  0  0  0
 41 14  1  0  0  0  0
 41 17  1  0  0  0  0
 41 29  1  0  0  0  0
 42 18  1  0  0  0  0
 42 26  1  0  0  0  0
 43 20  1  0  0  0  0
 43 32  1  0  0  0  0
 44 32  1  0  0  0  0
 45 34  1  0  0  0  0
 46 35  2  0  0  0  0
 47 39  2  0  0  0  0
 48 39  1  0  0  0  0
 49 41  1  0  0  0  0
 50 29  1  0  0  0  0
 50 33  1  0  0  0  0
 51 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 38  1  0  0  0  0
 52 42  1  0  0  0  0
 53 40  1  0  0  0  0
 53 43  1  0  0  0  0
 54 42  1  0  0  0  0
 54 43  1  0  0  0  0
M  END

HMDB0030448
     RDKit          3D
Narasin
126130  0  0  0  0  0  0  0  0999 V2000
   -9.7766   -0.0393    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2164    1.3000    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3457    1.7737   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4230    0.7300   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3968    0.1445   -2.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6233    0.3871   -2.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358    2.0641   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888    0.9304   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191    1.3001    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1532    0.0844    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -0.3273   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    0.3661    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    0.8817    1.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -0.8979    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -1.8329    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -0.6290    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    0.5455    1.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -1.4606    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -2.8246    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -3.8346    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -1.4073   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -2.2754   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -2.3617   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -3.8212   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552   -4.2853   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365   -3.2855   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356   -3.9298   -1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -2.1908   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949   -2.7363    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -1.5801    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979   -1.1643    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877   -2.1123    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    0.2158    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    1.3242    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074    2.6026   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    2.5070    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.2322   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486    3.9049    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513    4.4111    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.5716    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3306    1.3662    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376    0.3796    1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.2571   -0.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394   -1.6246   -0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -1.8706   -2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.4470   -2.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.1041   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -1.5247   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -0.1524   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2166    1.9312    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097    0.9166    2.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234    2.9651    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430    3.2837    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7244    4.3255    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3198   -0.6958   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6948   -0.5492    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1232    0.1566    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3119    1.9716    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2513    1.1157   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8276    2.6846   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635    0.7031   -3.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173    2.2281   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331    2.0752   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -0.7354    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -0.1925   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -1.3693   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    0.3010   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    1.1288   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911    0.2132    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -1.3519   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430   -1.3717    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -2.0143    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -2.7625    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -0.9276    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -2.7896    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -3.2171    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -4.2010    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -4.7935    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -3.5747    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -0.3758   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -4.5580   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073   -5.3536   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.7646   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -4.8568   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -2.9156    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -3.6117    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411   -1.9324    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -0.7907    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710   -2.1972   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385   -1.6586    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7032   -3.0794    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642    0.3365   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    1.4416    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628    1.1312   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    3.4723    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    2.7391   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355    2.6957   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    4.5846   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    3.8293    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115    4.4656    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328    3.7857    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613    5.4654    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799    2.0963    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7085    1.3296    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8315    2.1728    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775    0.3590    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -2.4885   -3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    0.1607   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.4172   -3.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305142D          

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M  END
> <DATABASE_ID>
HMDB0030448

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)C(O)C=C3)C(C)CC2C)C(C)CC1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)

> <INCHI_KEY>
VHKXXVVRRDYCIK-UHFFFAOYSA-N

> <FORMULA>
C43H72O11

> <MOLECULAR_WEIGHT>
765.0252

> <EXACT_MASS>
764.507463146

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
85.60769671293573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
7.876819573333334

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.791985314608876

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.497462202439366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0374300232770617

> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998

> <JCHEM_REFRACTIVITY>
204.53790000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030448
     RDKit          3D
Narasin
126130  0  0  0  0  0  0  0  0999 V2000
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    6.8885    2.7391   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355    2.6957   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    4.5846   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0115    4.4656    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328    3.7857    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613    5.4654    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799    2.0963    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4359   -0.4172   -3.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4805   -3.1944   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -1.6622   -3.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -2.1317   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.0957   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -0.1798   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2219    5.2995    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1427    4.4896   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.600   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.460   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.278  10.211   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.400   8.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.690   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.450   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.830   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.450   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.760   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.872   9.378   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.854   8.239   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.140   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.690   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.208  11.319   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.480   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.277   9.861   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.182  11.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.060   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.332   6.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.012   4.932   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.380   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.840   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.150   6.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.910   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.600   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.220   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.530   6.105   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.340   9.539   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.910   6.105   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.150   3.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.250   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.903   8.454   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.760   7.438   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.450   6.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.070   6.105   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.380   4.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.140   4.771   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.380   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.998   7.208   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.714  10.946   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.830   3.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.480   4.771   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.790   3.437   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.365   8.827   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.220   4.771   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.840   2.104   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.150   0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.606  12.482   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.435   8.293   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.840   4.771   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.600   4.771   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.854   6.178   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.060   4.771   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8   27                                                            
CONECT    9   28                                                            
CONECT   10   29                                                            
CONECT   11   40                                                            
CONECT   12    1   30                                                       
CONECT   13    2   31                                                       
CONECT   14    3   41                                                       
CONECT   15   18   32                                                       
CONECT   16   17   33                                                       
CONECT   17   16   41                                                       
CONECT   18   15   42                                                       
CONECT   19   20   40                                                       
CONECT   20   19   43                                                       
CONECT   21   23   24                                                       
CONECT   22   25   26                                                       
CONECT   23    4   21   36                                                  
CONECT   24    5   21   37                                                  
CONECT   25    6   22   38                                                  
CONECT   26    7   22   42                                                  
CONECT   27    8   34   35                                                  
CONECT   28    9   34   36                                                  
CONECT   29   10   41   50                                                  
CONECT   30   12   35   38                                                  
CONECT   31   13   37   39                                                  
CONECT   32   15   43   44                                                  
CONECT   33   16   40   50                                                  
CONECT   34   27   28   45                                                  
CONECT   35   27   30   46                                                  
CONECT   36   23   28   51                                                  
CONECT   37   24   31   51                                                  
CONECT   38   25   30   52                                                  
CONECT   39   31   47   48                                                  
CONECT   40   11   19   33   53                                             
CONECT   41   14   17   29   49                                             
CONECT   42   18   26   52   54                                             
CONECT   43   20   32   53   54                                             
CONECT   44   32                                                            
CONECT   45   34                                                            
CONECT   46   35                                                            
CONECT   47   39                                                            
CONECT   48   39                                                            
CONECT   49   41                                                            
CONECT   50   29   33                                                       
CONECT   51   36   37                                                       
CONECT   52   38   42                                                       
CONECT   53   40   43                                                       
CONECT   54   42   43                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0030448
HETATM    1  C1  UNL     1      -9.777  -0.039   0.611  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.216   1.300   0.061  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.346   1.774  -1.059  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.423   0.730  -2.126  1.00  0.00           C  
HETATM    5  O1  UNL     1      -8.397   0.145  -2.492  1.00  0.00           O  
HETATM    6  O2  UNL     1     -10.623   0.387  -2.732  1.00  0.00           O  
HETATM    7  C5  UNL     1      -7.936   2.064  -0.743  1.00  0.00           C  
HETATM    8  O3  UNL     1      -7.289   0.930  -0.239  1.00  0.00           O  
HETATM    9  C6  UNL     1      -6.019   1.300   0.269  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.153   0.084   0.231  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.090  -0.327  -1.254  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.735   0.366   0.626  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.605   0.882   1.909  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.901  -0.898   0.587  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.567  -1.833   1.614  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.489  -0.629   0.967  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.313   0.545   1.382  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.327  -1.461   0.939  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.323  -2.825   1.522  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.253  -3.835   0.971  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.523  -1.407  -0.340  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.542  -2.275  -0.130  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.549  -2.362  -1.074  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.773  -3.821  -1.224  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.955  -4.285  -1.560  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.036  -3.285  -1.777  1.00  0.00           C  
HETATM   27  O7  UNL     1       6.236  -3.930  -1.644  1.00  0.00           O  
HETATM   28  C21 UNL     1       4.867  -2.191  -0.708  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.095  -2.736   0.681  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.898  -1.580   1.297  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.698  -1.164   0.109  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.888  -2.112   0.003  1.00  0.00           C  
HETATM   33  C26 UNL     1       7.271   0.216   0.169  1.00  0.00           C  
HETATM   34  C27 UNL     1       6.263   1.324   0.158  1.00  0.00           C  
HETATM   35  C28 UNL     1       7.007   2.603  -0.170  1.00  0.00           C  
HETATM   36  C29 UNL     1       8.472   2.507   0.110  1.00  0.00           C  
HETATM   37  O8  UNL     1       9.186   2.232  -1.073  1.00  0.00           O  
HETATM   38  C30 UNL     1       8.949   3.905   0.526  1.00  0.00           C  
HETATM   39  C31 UNL     1       8.251   4.411   1.745  1.00  0.00           C  
HETATM   40  C32 UNL     1       8.816   1.572   1.224  1.00  0.00           C  
HETATM   41  C33 UNL     1      10.331   1.366   1.258  1.00  0.00           C  
HETATM   42  O9  UNL     1       8.138   0.380   1.228  1.00  0.00           O  
HETATM   43  O10 UNL     1       5.840  -1.257  -0.968  1.00  0.00           O  
HETATM   44  O11 UNL     1       3.639  -1.625  -0.746  1.00  0.00           O  
HETATM   45  C34 UNL     1       2.094  -1.871  -2.462  1.00  0.00           C  
HETATM   46  C35 UNL     1       2.541  -0.447  -2.709  1.00  0.00           C  
HETATM   47  C36 UNL     1       0.636  -2.104  -2.701  1.00  0.00           C  
HETATM   48  C37 UNL     1      -0.240  -1.525  -1.603  1.00  0.00           C  
HETATM   49  C38 UNL     1      -0.676  -0.152  -2.142  1.00  0.00           C  
HETATM   50  C39 UNL     1      -6.217   1.931   1.598  1.00  0.00           C  
HETATM   51  C40 UNL     1      -6.610   0.917   2.633  1.00  0.00           C  
HETATM   52  C41 UNL     1      -7.323   2.965   1.504  1.00  0.00           C  
HETATM   53  C42 UNL     1      -7.643   3.284   0.055  1.00  0.00           C  
HETATM   54  C43 UNL     1      -8.724   4.326   0.022  1.00  0.00           C  
HETATM   55  H1  UNL     1      -9.320  -0.696  -0.160  1.00  0.00           H  
HETATM   56  H2  UNL     1     -10.695  -0.549   1.027  1.00  0.00           H  
HETATM   57  H3  UNL     1      -9.123   0.157   1.482  1.00  0.00           H  
HETATM   58  H4  UNL     1     -10.312   1.972   0.913  1.00  0.00           H  
HETATM   59  H5  UNL     1     -11.251   1.116  -0.363  1.00  0.00           H  
HETATM   60  H6  UNL     1      -9.828   2.685  -1.564  1.00  0.00           H  
HETATM   61  H7  UNL     1     -10.764   0.703  -3.688  1.00  0.00           H  
HETATM   62  H8  UNL     1      -7.417   2.228  -1.748  1.00  0.00           H  
HETATM   63  H9  UNL     1      -5.633   2.075  -0.442  1.00  0.00           H  
HETATM   64  H10 UNL     1      -5.653  -0.735   0.727  1.00  0.00           H  
HETATM   65  H11 UNL     1      -4.079  -0.193  -1.673  1.00  0.00           H  
HETATM   66  H12 UNL     1      -5.370  -1.369  -1.396  1.00  0.00           H  
HETATM   67  H13 UNL     1      -5.755   0.301  -1.876  1.00  0.00           H  
HETATM   68  H14 UNL     1      -3.355   1.129  -0.090  1.00  0.00           H  
HETATM   69  H15 UNL     1      -3.291   0.213   2.537  1.00  0.00           H  
HETATM   70  H16 UNL     1      -3.041  -1.352  -0.391  1.00  0.00           H  
HETATM   71  H17 UNL     1      -4.443  -1.372   2.106  1.00  0.00           H  
HETATM   72  H18 UNL     1      -2.863  -2.014   2.463  1.00  0.00           H  
HETATM   73  H19 UNL     1      -3.936  -2.762   1.139  1.00  0.00           H  
HETATM   74  H20 UNL     1       0.426  -0.928   1.676  1.00  0.00           H  
HETATM   75  H21 UNL     1      -0.323  -2.790   2.643  1.00  0.00           H  
HETATM   76  H22 UNL     1       0.728  -3.217   1.325  1.00  0.00           H  
HETATM   77  H23 UNL     1      -1.930  -4.201   1.801  1.00  0.00           H  
HETATM   78  H24 UNL     1      -0.725  -4.793   0.664  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.867  -3.575   0.125  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.013  -0.376  -0.393  1.00  0.00           H  
HETATM   81  H27 UNL     1       1.973  -4.558  -1.062  1.00  0.00           H  
HETATM   82  H28 UNL     1       4.107  -5.354  -1.667  1.00  0.00           H  
HETATM   83  H29 UNL     1       4.936  -2.765  -2.742  1.00  0.00           H  
HETATM   84  H30 UNL     1       6.161  -4.857  -1.313  1.00  0.00           H  
HETATM   85  H31 UNL     1       4.165  -2.916   1.231  1.00  0.00           H  
HETATM   86  H32 UNL     1       5.742  -3.612   0.657  1.00  0.00           H  
HETATM   87  H33 UNL     1       6.541  -1.932   2.125  1.00  0.00           H  
HETATM   88  H34 UNL     1       5.182  -0.791   1.612  1.00  0.00           H  
HETATM   89  H35 UNL     1       8.271  -2.197  -1.021  1.00  0.00           H  
HETATM   90  H36 UNL     1       8.738  -1.659   0.596  1.00  0.00           H  
HETATM   91  H37 UNL     1       7.703  -3.079   0.512  1.00  0.00           H  
HETATM   92  H38 UNL     1       7.864   0.336  -0.787  1.00  0.00           H  
HETATM   93  H39 UNL     1       5.837   1.442   1.160  1.00  0.00           H  
HETATM   94  H40 UNL     1       5.463   1.131  -0.599  1.00  0.00           H  
HETATM   95  H41 UNL     1       6.528   3.472   0.295  1.00  0.00           H  
HETATM   96  H42 UNL     1       6.889   2.739  -1.285  1.00  0.00           H  
HETATM   97  H43 UNL     1      10.036   2.696  -1.125  1.00  0.00           H  
HETATM   98  H44 UNL     1       8.805   4.585  -0.344  1.00  0.00           H  
HETATM   99  H45 UNL     1      10.063   3.829   0.681  1.00  0.00           H  
HETATM  100  H46 UNL     1       9.012   4.466   2.571  1.00  0.00           H  
HETATM  101  H47 UNL     1       7.433   3.786   2.109  1.00  0.00           H  
HETATM  102  H48 UNL     1       7.961   5.465   1.552  1.00  0.00           H  
HETATM  103  H49 UNL     1       8.580   2.096   2.196  1.00  0.00           H  
HETATM  104  H50 UNL     1      10.708   1.330   0.234  1.00  0.00           H  
HETATM  105  H51 UNL     1      10.832   2.173   1.857  1.00  0.00           H  
HETATM  106  H52 UNL     1      10.478   0.359   1.736  1.00  0.00           H  
HETATM  107  H53 UNL     1       2.616  -2.488  -3.255  1.00  0.00           H  
HETATM  108  H54 UNL     1       1.773   0.161  -3.217  1.00  0.00           H  
HETATM  109  H55 UNL     1       3.436  -0.417  -3.392  1.00  0.00           H  
HETATM  110  H56 UNL     1       2.923   0.046  -1.769  1.00  0.00           H  
HETATM  111  H57 UNL     1       0.481  -3.194  -2.805  1.00  0.00           H  
HETATM  112  H58 UNL     1       0.397  -1.662  -3.687  1.00  0.00           H  
HETATM  113  H59 UNL     1      -1.156  -2.132  -1.583  1.00  0.00           H  
HETATM  114  H60 UNL     1      -1.715   0.096  -1.848  1.00  0.00           H  
HETATM  115  H61 UNL     1      -0.691  -0.180  -3.250  1.00  0.00           H  
HETATM  116  H62 UNL     1      -0.041   0.654  -1.729  1.00  0.00           H  
HETATM  117  H63 UNL     1      -5.325   2.500   1.955  1.00  0.00           H  
HETATM  118  H64 UNL     1      -6.854  -0.041   2.156  1.00  0.00           H  
HETATM  119  H65 UNL     1      -7.575   1.250   3.120  1.00  0.00           H  
HETATM  120  H66 UNL     1      -5.859   0.806   3.448  1.00  0.00           H  
HETATM  121  H67 UNL     1      -7.056   3.921   1.995  1.00  0.00           H  
HETATM  122  H68 UNL     1      -8.260   2.611   1.978  1.00  0.00           H  
HETATM  123  H69 UNL     1      -6.715   3.792  -0.341  1.00  0.00           H  
HETATM  124  H70 UNL     1      -9.493   4.180   0.798  1.00  0.00           H  
HETATM  125  H71 UNL     1      -8.222   5.300   0.325  1.00  0.00           H  
HETATM  126  H72 UNL     1      -9.143   4.490  -0.996  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4    7   60
CONECT    4    5    5    6
CONECT    6   61
CONECT    7    8   53   62
CONECT    8    9
CONECT    9   10   50   63
CONECT   10   11   12   64
CONECT   11   65   66   67
CONECT   12   13   14   68
CONECT   13   69
CONECT   14   15   16   70
CONECT   15   71   72   73
CONECT   16   17   17   18
CONECT   18   19   21   74
CONECT   19   20   75   76
CONECT   20   77   78   79
CONECT   21   22   48   80
CONECT   22   23
CONECT   23   24   44   45
CONECT   24   25   25   81
CONECT   25   26   82
CONECT   26   27   28   83
CONECT   27   84
CONECT   28   29   43   44
CONECT   29   30   85   86
CONECT   30   31   87   88
CONECT   31   32   33   43
CONECT   32   89   90   91
CONECT   33   34   42   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   38   40
CONECT   37   97
CONECT   38   39   98   99
CONECT   39  100  101  102
CONECT   40   41   42  103
CONECT   41  104  105  106
CONECT   45   46   47  107
CONECT   46  108  109  110
CONECT   47   48  111  112
CONECT   48   49  113
CONECT   49  114  115  116
CONECT   50   51   52  117
CONECT   51  118  119  120
CONECT   52   53  121  122
CONECT   53   54  123
CONECT   54  124  125  126
END

HMDB0030448
     RDKit          3D
Narasin
126130  0  0  0  0  0  0  0  0999 V2000
   -9.7766   -0.0393    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2164    1.3000    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3457    1.7737   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4230    0.7300   -2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3968    0.1445   -2.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6233    0.3871   -2.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358    2.0641   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888    0.9304   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191    1.3001    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1532    0.0844    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -0.3273   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    0.3661    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    0.8817    1.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -0.8979    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -1.8329    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -0.6290    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    0.5455    1.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -1.4606    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -2.8246    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -3.8346    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -1.4073   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -2.2754   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -2.3617   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -3.8212   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552   -4.2853   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365   -3.2855   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356   -3.9298   -1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -2.1908   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949   -2.7363    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -1.5801    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979   -1.1643    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877   -2.1123    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    0.2158    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    1.3242    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074    2.6026   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    2.5070    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.2322   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486    3.9049    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513    4.4111    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.5716    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3306    1.3662    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376    0.3796    1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.2571   -0.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394   -1.6246   -0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -1.8706   -2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.4470   -2.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.1041   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -1.5247   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -0.1524   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2166    1.9312    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097    0.9166    2.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234    2.9651    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430    3.2837    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7244    4.3255    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3198   -0.6958   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6948   -0.5492    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1232    0.1566    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3119    1.9716    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2513    1.1157   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8276    2.6846   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635    0.7031   -3.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173    2.2281   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331    2.0752   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -0.7354    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -0.1925   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -1.3693   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    0.3010   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    1.1288   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911    0.2132    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -1.3519   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430   -1.3717    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -2.0143    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -2.7625    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -0.9276    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -2.7896    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -3.2171    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -4.2010    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -4.7935    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -3.5747    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -0.3758   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -4.5580   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073   -5.3536   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.7646   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -4.8568   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -2.9156    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -3.6117    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411   -1.9324    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -0.7907    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710   -2.1972   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385   -1.6586    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7032   -3.0794    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642    0.3365   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    1.4416    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628    1.1312   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    3.4723    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    2.7391   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355    2.6957   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    4.5846   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    3.8293    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115    4.4656    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328    3.7857    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613    5.4654    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799    2.0963    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7085    1.3296    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8315    2.1728    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775    0.3590    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -2.4885   -3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    0.1607   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.4172   -3.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    0.0457   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -3.1944   -2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -1.6622   -3.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -2.1317   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.0957   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -0.1798   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.6538   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252    2.4999    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8538   -0.0409    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749    1.2498    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586    0.8061    3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0560    3.9209    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2604    2.6106    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    3.7919   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4928    4.1802    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2219    5.2995    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1427    4.4896   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Narasin a	MeSH
Narasin monosodium salt	MeSH
4-Methylsalinomycin	MeSH
4-Methylsalinomycin, 9ci	HMDB
a 28086a	HMDB
Antibiotic a 28086a	HMDB
Antibiotic C 7819b	HMDB
C 18-205	HMDB
C 7819b	HMDB
Lilly 79891	HMDB
Monteban	HMDB
Narasin, ban, inn, usan	HMDB
Narasine	HMDB
Narasino	HMDB
Narasinum	HMDB
Narasul	HMDB
Salinomycin, 4-methyl-, (4S)	HMDB
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoate	Generator
Narasin	MeSH

Chemical Formula

C₄₃H₇₂O₁₁

Average Molecular Weight

765.0252

Monoisotopic Molecular Weight

764.507463146

IUPAC Name

2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

Traditional Name

CAS Registry Number

55134-13-9

SMILES

CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)C(O)C=C3)C(C)CC2C)C(C)CC1C)C(O)=O

InChI Identifier

InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)

InChI Key

VHKXXVVRRDYCIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty alcohol
Ketal
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Beta-hydroxy ketone
Fatty acyl
Pyran
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030448)

Source

Exogenous

Exogenous (HMDB: HMDB0030448)

Food

Food (HMDB: HMDB0030448)

Endogenous

Endogenous (HMDB: HMDB0030448)

Animal

Animal (HMDB: HMDB0030448)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030448)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030448)

Lipid metabolism pathway (HMDB: HMDB0030448)

Cellular process

Cell signaling (HMDB: HMDB0030448)

Biochemical process

Lipid transport (HMDB: HMDB0030448)

Role

Biological role

Energy source (HMDB: HMDB0030448)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030448)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	198 - 200 °C	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	0.0024 g/L	ALOGPS
logP	4.7	ALOGPS
logP	7.88	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	204.54 m³·mol⁻¹	ChemAxon
Polarizability	85.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	277.141	30932474
DeepCCS	[M-H]-	275.275	30932474
DeepCCS	[M-2H]-	308.514	30932474
DeepCCS	[M+Na]+	282.747	30932474
AllCCS	[M+H]+	268.9	32859911
AllCCS	[M+H-H2O]+	268.1	32859911
AllCCS	[M+NH4]+	269.6	32859911
AllCCS	[M+Na]+	269.8	32859911
AllCCS	[M-H]-	260.5	32859911
AllCCS	[M+Na-2H]-	267.5	32859911
AllCCS	[M+HCOO]-	275.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.2 minutes	32390414
Predicted by Siyang on May 30, 2022	23.0937 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.33 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	79.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4971.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	259.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	306.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	249.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1514.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	999.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1946.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	874.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2597.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	725.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	588.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	100.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	394.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Narasin	CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)C(O)C=C3)C(C)CC2C)C(C)CC1C)C(O)=O	4387.5	Standard polar	33892256
Narasin	CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)C(O)C=C3)C(C)CC2C)C(C)CC1C)C(O)=O	4216.8	Standard non polar	33892256
Narasin	CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)C(O)C=C3)C(C)CC2C)C(C)CC1C)C(O)=O	4601.1	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 - Narasin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r7-8922502300-1e5e71ea627aeb40a30e	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Narasin GC-MS (TBDMS_1_6) - 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 - Narasin 10V, Positive-QTOF	splash10-0002-0114301900-9377e2f146585adf5c30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Narasin 20V, Positive-QTOF	splash10-052n-0936301300-2e19decb34456b6c6c7d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Narasin 40V, Positive-QTOF	splash10-0q33-3931212000-a171da32e28503ee1931	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Narasin 10V, Negative-QTOF	splash10-0401-0152530900-766794181e77bb743eb7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Narasin 20V, Negative-QTOF	splash10-003r-1190000100-4f1fceb15eb6fd28131f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Narasin 40V, Negative-QTOF	splash10-05o0-8952421100-5b88b271ac5c732bd62a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Narasin 10V, Positive-QTOF	splash10-00mk-0000001900-125c5cdc106800ba4482	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Narasin 20V, Positive-QTOF	splash10-01t9-0402704900-fd6aa50ead4f84cb1de5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Narasin 40V, Positive-QTOF	splash10-062i-9644148100-dfb3bfbf110e81bc1ac7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Narasin 10V, Negative-QTOF	splash10-03di-0000000900-6de0b94819091c45454f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Narasin 20V, Negative-QTOF	splash10-03xr-1100174900-181c195ce799d58bba86	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Narasin 40V, Negative-QTOF	splash10-0002-9421150200-b32e14e49aaa0cf1a10f	2021-09-25	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

FDB002313

KNApSAcK ID

Not Available

Chemspider ID

3471627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Narasin

METLIN ID

Not Available

PubChem Compound

4264204

PDB ID

Not Available

ChEBI ID

852738

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Narasin (HMDB0030448)

MOL for HMDB0030448 (Narasin)

3D MOL for HMDB0030448 (Narasin)

3D SDF for HMDB0030448 (Narasin)

3D-SDF for HMDB0030448 (Narasin)

PDB for HMDB0030448 (Narasin)

3D PDB for HMDB0030448 (Narasin)

SMILES for HMDB0030448 (Narasin)

INCHI for HMDB0030448 (Narasin)

Structure for HMDB0030448 (Narasin)

3D Structure for HMDB0030448 (Narasin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra