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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:50:36 UTC

Update Date

2021-09-23 22:50:37 UTC

HMDB ID

HMDB0303041

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Leptosine

Description

Leptosine, also known as leptosin j, is a member of the class of compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Leptosine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Leptosine can be found in american cranberry, which makes leptosine a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221172D          

 49 58  0  0  0  0            999 V2000
    3.1937    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -1.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    1.1131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    2.0057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    2.1475    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    1.4712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147   -0.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -0.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -1.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -1.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    2.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    1.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    0.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -0.3844    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 23 41  1  0  0  0  0
 36 41  1  0  0  0  0
 22 42  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
  8 49  1  0  0  0  0
M  END

HMDB0303041
     RDKit          3D
Leptosine
 81 90  0  0  0  0  0  0  0  0999 V2000
    6.0215    0.4201   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -0.5327   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    0.2164   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -0.9627   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -1.7662    1.1982 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -3.6710    1.5158 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -3.4210    2.4152 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -1.3814    2.2327 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.9212    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.9567   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -2.9616   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -1.8705   -0.8356 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -2.6929   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -0.6268    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -1.1094    1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.6016    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -1.4284    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -1.0023    2.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -2.6981    0.5757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -3.6208    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -3.0312   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -3.6870   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -4.8317   -0.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -1.8572   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -2.0025   -2.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -0.5832   -0.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    0.7076   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.2536   -2.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    2.6693   -1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    3.8220   -2.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    5.0641   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    5.1664   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    4.0403    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    2.7577   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    1.4051    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623    0.8890    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.1735    0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    0.8671    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    1.2051    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.7689    3.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    1.3385    4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    2.3793    4.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.8495    2.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    2.2592    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    2.5568    0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    1.3241   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    0.3176    0.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    0.2557    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    1.2870    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    1.4819   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    0.3021    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997    0.2028   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.3645   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    0.0203   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    0.0096   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820    1.3172   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -2.2097   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -3.6748   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -2.9296   -2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.8010   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -3.2967    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -4.6244    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794   -3.6208    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -3.7200   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -3.8892   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -2.9924   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -5.5738   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    1.2199   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    0.8524   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866    3.7385   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    5.9427   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    6.1587   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    4.0780    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    1.1669    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    2.0937    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -0.0431    3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    0.9959    5.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    2.8275    5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    3.6773    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    3.4241    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.4549   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
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 31 32  2  0
 32 33  1  0
 33 34  2  0
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 36 37  1  0
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 12  4  1  0
 38 14  1  0
 44 39  1  0
 48  4  1  0
 47  9  1  0
 26 16  1  0
 35 27  1  0
 46 38  1  0
 36 16  1  0
 34 29  1  0
  1 50  1  0
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 13 57  1  0
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 36 74  1  0
 37 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 45 80  1  0
 46 81  1  0
M  END


  Mrv0541 02241221172D          

 49 58  0  0  0  0            999 V2000
    3.1937    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -1.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    1.1131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    2.0057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    2.1475    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    1.4712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147   -0.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136    1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -0.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -1.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -1.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    2.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    1.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1179    1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -0.3844    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 23 41  1  0  0  0  0
 36 41  1  0  0  0  0
 22 42  1  0  0  0  0
  9 43  1  0  0  0  0
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 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
  8 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303041

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C12SSSSC3(C4OC56C(O)C7(C(NC8=CC=CC=C78)N5C(=O)C(CO)N(C)C6=O)C44C(NC5=CC=CC=C45)N3C1=O)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C32H32N6O7S4/c1-14(2)31-27(44)38-24-29(16-10-6-8-12-18(16)34-24)22(32(38,26(43)36(31)4)47-49-48-46-31)45-30-21(41)28(29)15-9-5-7-11-17(15)33-23(28)37(30)20(40)19(13-39)35(3)25(30)42/h5-12,14,19,21-24,33-34,39,41H,13H2,1-4H3

> <INCHI_KEY>
PZFMMBJJDMZAIP-UHFFFAOYSA-N

> <FORMULA>
C32H32N6O7S4

> <MOLECULAR_WEIGHT>
740.892

> <EXACT_MASS>
740.121530168

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
73.07300898466133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-(propan-2-yl)-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexaazadecacyclo[28.4.2.1⁴,¹⁸.0¹,²⁸.0²,¹⁹.0⁴,⁹.0¹⁰,¹⁸.0¹²,¹⁷.0¹⁹,²⁷.0²⁰,²⁵]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.860284683333333

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.760631053331336

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.7820194351436

> <JCHEM_PKA_STRONGEST_BASIC>
2.183214530994914

> <JCHEM_POLAR_SURFACE_AREA>
154.99

> <JCHEM_REFRACTIVITY>
183.30719999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
37-hydroxy-7-(hydroxymethyl)-30-isopropyl-6,36-dimethyl-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexaazadecacyclo[28.4.2.1⁴,¹⁸.0¹,²⁸.0²,¹⁹.0⁴,⁹.0¹⁰,¹⁸.0¹²,¹⁷.0¹⁹,²⁷.0²⁰,²⁵]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303041
     RDKit          3D
Leptosine
 81 90  0  0  0  0  0  0  0  0999 V2000
    6.0215    0.4201   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -0.5327   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    0.2164   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -0.9627   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -1.7662    1.1982 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -3.6710    1.5158 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -3.4210    2.4152 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -1.3814    2.2327 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.9212    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.9567   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -2.9616   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -1.8705   -0.8356 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -2.6929   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -0.6268    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -1.1094    1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.6016    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -1.4284    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -1.0023    2.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -2.6981    0.5757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -3.6208    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -3.0312   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -3.6870   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -4.8317   -0.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -1.8572   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -2.0025   -2.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -0.5832   -0.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    0.7076   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.2536   -2.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    2.6693   -1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    3.8220   -2.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    5.0641   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    5.1664   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    4.0403    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    2.7577   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    1.4051    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623    0.8890    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.1735    0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    0.8671    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    1.2051    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.7689    3.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    1.3385    4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    2.3793    4.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.8495    2.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    2.2592    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    2.5568    0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    1.3241   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    0.3176    0.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    0.2557    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    1.2870    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    1.4819   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    0.3021    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997    0.2028   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.3645   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    0.0203   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    0.0096   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820    1.3172   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -2.2097   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -3.6748   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -2.9296   -2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.8010   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -3.2967    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -4.6244    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794   -3.6208    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -3.7200   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -3.8892   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -2.9924   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -5.5738   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9364    0.8524   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866    3.7385   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    5.9427   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8786    4.0780    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    1.1669    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    2.0937    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -0.0431    3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    0.9959    5.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    2.8275    5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    3.6773    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    3.4241    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.4549   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 12 13  1  0
  9 14  1  0
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 47  9  1  0
 26 16  1  0
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 42 78  1  0
 43 79  1  0
 45 80  1  0
 46 81  1  0
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  C   UNK     0       5.962   3.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.267   2.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.111   1.982   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.798   0.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.233  -0.551   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.871  -2.444   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.462  -0.475   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.412  -0.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.240   0.782   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.632  -0.834   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.515   0.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.062   0.473   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.188  -0.956   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.638   0.439   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.371   0.530   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       2.360   2.078   0.000  0.00  0.00           S+0
HETATM   17  S   UNK     0       2.844   3.744   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0       3.809   4.009   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0       4.119   2.746   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0       1.894  -1.439   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.639  -0.033   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.321   1.159   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.576   2.027   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.086   2.688   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.402   1.423   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.970   1.017   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.185   2.234   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.630  -0.429   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.778  -1.706   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.299  -1.513   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.435  -3.175   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.477  -3.168   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.059  -1.300   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.892  -2.646   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       1.534   4.155   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.000   4.024   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.625   5.428   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.153   5.588   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.057   4.345   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.432   2.941   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.903   2.780   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.360   0.170   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.462   2.012   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.087   3.416   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.615   3.576   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.518   2.333   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.893   0.929   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.365   0.769   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -1.978  -0.718   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14   19                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9   49                                                  
CONECT    9    8   10   23   43                                             
CONECT   10    9   11   20                                                  
CONECT   11   10    7   12   16                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    4   15                                                  
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    4                                                       
CONECT   20   10   21                                                       
CONECT   21   20   22   25   30                                             
CONECT   22   21   23   42                                                  
CONECT   23   22    9   24   41                                             
CONECT   24   23   25   35                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   21   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
CONECT   33   28   34                                                       
CONECT   34   33                                                            
CONECT   35   24   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   23   36                                                  
CONECT   42   22                                                            
CONECT   43    9   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43   49                                                  
CONECT   49   48    8                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  116    0
END

COMPND    HMDB0303041
HETATM    1  C1  UNL     1       6.021   0.420  -0.443  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.093  -0.533  -1.162  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.383   0.216  -2.296  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.011  -0.963  -0.197  1.00  0.00           C  
HETATM    5  S1  UNL     1       4.839  -1.766   1.198  1.00  0.00           S  
HETATM    6  S2  UNL     1       3.920  -3.671   1.516  1.00  0.00           S  
HETATM    7  S3  UNL     1       1.994  -3.421   2.415  1.00  0.00           S  
HETATM    8  S4  UNL     1       1.470  -1.381   2.233  1.00  0.00           S  
HETATM    9  C5  UNL     1       1.136  -0.921   0.546  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.730  -1.957  -0.344  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.032  -2.962  -0.687  1.00  0.00           O  
HETATM   12  N1  UNL     1       3.063  -1.870  -0.836  1.00  0.00           N  
HETATM   13  C7  UNL     1       3.476  -2.693  -1.973  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.295  -0.627   0.241  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.239  -1.109   1.106  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.478  -0.602   0.734  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.599  -1.428   1.194  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.351  -1.002   2.116  1.00  0.00           O  
HETATM   19  N2  UNL     1      -3.802  -2.698   0.576  1.00  0.00           N  
HETATM   20  C11 UNL     1      -4.714  -3.621   1.217  1.00  0.00           C  
HETATM   21  C12 UNL     1      -3.119  -3.031  -0.635  1.00  0.00           C  
HETATM   22  C13 UNL     1      -4.109  -3.687  -1.575  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.618  -4.832  -0.998  1.00  0.00           O  
HETATM   24  C14 UNL     1      -2.569  -1.857  -1.356  1.00  0.00           C  
HETATM   25  O5  UNL     1      -2.215  -2.003  -2.540  1.00  0.00           O  
HETATM   26  N3  UNL     1      -2.430  -0.583  -0.755  1.00  0.00           N  
HETATM   27  C15 UNL     1      -2.271   0.708  -1.131  1.00  0.00           C  
HETATM   28  N4  UNL     1      -1.458   1.254  -2.117  1.00  0.00           N  
HETATM   29  C16 UNL     1      -1.494   2.669  -1.771  1.00  0.00           C  
HETATM   30  C17 UNL     1      -1.420   3.822  -2.576  1.00  0.00           C  
HETATM   31  C18 UNL     1      -1.513   5.064  -2.001  1.00  0.00           C  
HETATM   32  C19 UNL     1      -1.678   5.166  -0.645  1.00  0.00           C  
HETATM   33  C20 UNL     1      -1.748   4.040   0.141  1.00  0.00           C  
HETATM   34  C21 UNL     1      -1.658   2.758  -0.399  1.00  0.00           C  
HETATM   35  C22 UNL     1      -1.639   1.405   0.095  1.00  0.00           C  
HETATM   36  C23 UNL     1      -2.662   0.889   1.034  1.00  0.00           C  
HETATM   37  O6  UNL     1      -3.965   1.173   0.581  1.00  0.00           O  
HETATM   38  C24 UNL     1      -0.338   0.867   0.487  1.00  0.00           C  
HETATM   39  C25 UNL     1      -0.009   1.205   1.885  1.00  0.00           C  
HETATM   40  C26 UNL     1      -0.362   0.769   3.129  1.00  0.00           C  
HETATM   41  C27 UNL     1       0.146   1.339   4.270  1.00  0.00           C  
HETATM   42  C28 UNL     1       1.039   2.379   4.183  1.00  0.00           C  
HETATM   43  C29 UNL     1       1.423   2.850   2.942  1.00  0.00           C  
HETATM   44  C30 UNL     1       0.898   2.259   1.815  1.00  0.00           C  
HETATM   45  N5  UNL     1       1.173   2.557   0.441  1.00  0.00           N  
HETATM   46  C31 UNL     1       0.860   1.324  -0.266  1.00  0.00           C  
HETATM   47  N6  UNL     1       1.827   0.318   0.127  1.00  0.00           N  
HETATM   48  C32 UNL     1       3.261   0.256   0.192  1.00  0.00           C  
HETATM   49  O7  UNL     1       3.901   1.287   0.599  1.00  0.00           O  
HETATM   50  H1  UNL     1       5.833   1.482  -0.676  1.00  0.00           H  
HETATM   51  H2  UNL     1       6.005   0.302   0.660  1.00  0.00           H  
HETATM   52  H3  UNL     1       7.100   0.203  -0.715  1.00  0.00           H  
HETATM   53  H4  UNL     1       5.702  -1.364  -1.529  1.00  0.00           H  
HETATM   54  H5  UNL     1       4.857   0.020  -3.268  1.00  0.00           H  
HETATM   55  H6  UNL     1       3.293   0.010  -2.294  1.00  0.00           H  
HETATM   56  H7  UNL     1       4.482   1.317  -2.115  1.00  0.00           H  
HETATM   57  H8  UNL     1       4.208  -2.210  -2.624  1.00  0.00           H  
HETATM   58  H9  UNL     1       3.807  -3.675  -1.573  1.00  0.00           H  
HETATM   59  H10 UNL     1       2.587  -2.930  -2.621  1.00  0.00           H  
HETATM   60  H11 UNL     1      -0.443  -0.801  -0.821  1.00  0.00           H  
HETATM   61  H12 UNL     1      -4.930  -3.297   2.259  1.00  0.00           H  
HETATM   62  H13 UNL     1      -4.242  -4.624   1.295  1.00  0.00           H  
HETATM   63  H14 UNL     1      -5.679  -3.621   0.691  1.00  0.00           H  
HETATM   64  H15 UNL     1      -2.255  -3.720  -0.465  1.00  0.00           H  
HETATM   65  H16 UNL     1      -3.630  -3.889  -2.561  1.00  0.00           H  
HETATM   66  H17 UNL     1      -4.963  -2.992  -1.734  1.00  0.00           H  
HETATM   67  H18 UNL     1      -3.964  -5.574  -1.045  1.00  0.00           H  
HETATM   68  H19 UNL     1      -3.291   1.220  -1.205  1.00  0.00           H  
HETATM   69  H20 UNL     1      -0.936   0.852  -2.911  1.00  0.00           H  
HETATM   70  H21 UNL     1      -1.287   3.738  -3.651  1.00  0.00           H  
HETATM   71  H22 UNL     1      -1.458   5.943  -2.604  1.00  0.00           H  
HETATM   72  H23 UNL     1      -1.755   6.159  -0.170  1.00  0.00           H  
HETATM   73  H24 UNL     1      -1.879   4.078   1.224  1.00  0.00           H  
HETATM   74  H25 UNL     1      -2.612   1.167   2.065  1.00  0.00           H  
HETATM   75  H26 UNL     1      -4.165   2.094   0.911  1.00  0.00           H  
HETATM   76  H27 UNL     1      -1.038  -0.043   3.250  1.00  0.00           H  
HETATM   77  H28 UNL     1      -0.131   0.996   5.256  1.00  0.00           H  
HETATM   78  H29 UNL     1       1.439   2.827   5.090  1.00  0.00           H  
HETATM   79  H30 UNL     1       2.134   3.677   2.892  1.00  0.00           H  
HETATM   80  H31 UNL     1       1.512   3.424   0.015  1.00  0.00           H  
HETATM   81  H32 UNL     1       0.763   1.455  -1.335  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3    4   53
CONECT    3   54   55   56
CONECT    4    5   12   48
CONECT    5    6
CONECT    6    7
CONECT    7    8
CONECT    8    9
CONECT    9   10   14   47
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   57   58   59
CONECT   14   15   38   60
CONECT   15   16
CONECT   16   17   26   36
CONECT   17   18   18   19
CONECT   19   20   21
CONECT   20   61   62   63
CONECT   21   22   24   64
CONECT   22   23   65   66
CONECT   23   67
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   35   68
CONECT   28   29   69
CONECT   29   30   30   34
CONECT   30   31   70
CONECT   31   32   32   71
CONECT   32   33   72
CONECT   33   34   34   73
CONECT   34   35
CONECT   35   36   38
CONECT   36   37   74
CONECT   37   75
CONECT   38   39   46
CONECT   39   40   40   44
CONECT   40   41   76
CONECT   41   42   42   77
CONECT   42   43   78
CONECT   43   44   44   79
CONECT   44   45
CONECT   45   46   80
CONECT   46   47   81
CONECT   47   48
CONECT   48   49   49
END

HMDB0303041
     RDKit          3D
Leptosine
 81 90  0  0  0  0  0  0  0  0999 V2000
    6.0215    0.4201   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -0.5327   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    0.2164   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -0.9627   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -1.7662    1.1982 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -3.6710    1.5158 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -3.4210    2.4152 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -1.3814    2.2327 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.9212    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.9567   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -2.9616   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -1.8705   -0.8356 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -2.6929   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -0.6268    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -1.1094    1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.6016    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -1.4284    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -1.0023    2.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -2.6981    0.5757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142   -3.6208    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -3.0312   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -3.6870   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -4.8317   -0.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -1.8572   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -2.0025   -2.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -0.5832   -0.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    0.7076   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.2536   -2.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    2.6693   -1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    3.8220   -2.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    5.0641   -2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    5.1664   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    4.0403    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    2.7577   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    1.4051    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623    0.8890    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.1735    0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    0.8671    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    1.2051    1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.7689    3.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    1.3385    4.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    2.3793    4.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.8495    2.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    2.2592    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    2.5568    0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    1.3241   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    0.3176    0.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    0.2557    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    1.2870    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    1.4819   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048    0.3021    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997    0.2028   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.3645   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    0.0203   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    0.0096   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820    1.3172   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -2.2097   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -3.6748   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -2.9296   -2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.8010   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -3.2967    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -4.6244    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794   -3.6208    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -3.7200   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -3.8892   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -2.9924   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -5.5738   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    1.2199   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    0.8524   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866    3.7385   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    5.9427   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    6.1587   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    4.0780    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    1.1669    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    2.0937    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -0.0431    3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    0.9959    5.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    2.8275    5.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    3.6773    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    3.4241    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.4549   -1.3345 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
Leptosin I	MeSH
Leptosin J	MeSH

Chemical Formula

C₃₂H₃₂N₆O₇S₄

Average Molecular Weight

740.892

Monoisotopic Molecular Weight

740.121530168

IUPAC Name

37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-(propan-2-yl)-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexaazadecacyclo[28.4.2.1⁴,¹⁸.0¹,²⁸.0²,¹⁹.0⁴,⁹.0¹⁰,¹⁸.0¹²,¹⁷.0¹⁹,²⁷.0²⁰,²⁵]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone

Traditional Name

37-hydroxy-7-(hydroxymethyl)-30-isopropyl-6,36-dimethyl-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexaazadecacyclo[28.4.2.1⁴,¹⁸.0¹,²⁸.0²,¹⁹.0⁴,⁹.0¹⁰,¹⁸.0¹²,¹⁷.0¹⁹,²⁷.0²⁰,²⁵]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)C12SSSSC3(C4OC56C(O)C7(C(NC8=CC=CC=C78)N5C(=O)C(CO)N(C)C6=O)C44C(NC5=CC=CC=C45)N3C1=O)C(=O)N2C

InChI Identifier

InChI=1S/C32H32N6O7S4/c1-14(2)31-27(44)38-24-29(16-10-6-8-12-18(16)34-24)22(32(38,26(43)36(31)4)47-49-48-46-31)45-30-21(41)28(29)15-9-5-7-11-17(15)33-23(28)37(30)20(40)19(13-39)35(3)25(30)42/h5-12,14,19,21-24,33-34,39,41H,13H2,1-4H3

InChI Key

PZFMMBJJDMZAIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dihydroindole
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
Meta-oxazepine
Secondary aliphatic/aromatic amine
N-alkylpiperazine
N-methylpiperazine
1,4-diazinane
Oxane
Piperazine
Benzenoid
Pyrrolidine
Pyrrole
Tertiary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Lactam
Oxacycle
Secondary amine
Azacycle
Carboxylic acid derivative
Amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

American cranberry (FooDB: FOOD00192)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.26	ALOGPS
logP	2.86	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	2.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	183.31 m³·mol⁻¹	ChemAxon
Polarizability	73.07 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	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
AllCCS	[M+H]+	247.884	32859911
AllCCS	[M+H-H2O]+	247.647	32859911
AllCCS	[M+Na]+	248.103	32859911
AllCCS	[M+NH4]+	248.06	32859911
AllCCS	[M-H]-	219.136	32859911
AllCCS	[M+Na-2H]-	221.54	32859911
AllCCS	[M+HCOO]-	224.293	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 10V, Positive-QTOF	splash10-006x-0010000900-c082d9e8b0560ab50050	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 20V, Positive-QTOF	splash10-00di-9000100700-c94aa9ce92390139fbf9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 40V, Positive-QTOF	splash10-00l6-9110000100-b2e06acdcdd000fe8bb3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 10V, Negative-QTOF	splash10-0a4r-0010001900-c0f934de68ed85ab2f7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 20V, Negative-QTOF	splash10-006x-3100109200-d62cf78ef7f9ec46a8ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 40V, Negative-QTOF	splash10-0006-3062594000-a34f2ba151e07b9955c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 10V, Positive-QTOF	splash10-0006-0000000900-98ee2d25bdf48a82d34e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 20V, Positive-QTOF	splash10-006x-0000000900-767790758bf9fd7d8bb4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 40V, Positive-QTOF	splash10-0006-0000000900-306693bfa1bc0111c050	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 10V, Negative-QTOF	splash10-000i-0000000900-53b02b5b7cb6707d0957	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 20V, Negative-QTOF	splash10-052r-0000001900-bfb8f2e61dea8521e825	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leptosine 40V, Negative-QTOF	splash10-000i-6000006900-8e0eb52a6575905244c6	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007445

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157801

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Leptosine (HMDB0303041)

MOL for HMDB0303041 (Leptosine)

3D MOL for HMDB0303041 (Leptosine)

3D SDF for HMDB0303041 (Leptosine)

3D-SDF for HMDB0303041 (Leptosine)

PDB for HMDB0303041 (Leptosine)

3D PDB for HMDB0303041 (Leptosine)

SMILES for HMDB0303041 (Leptosine)

INCHI for HMDB0303041 (Leptosine)

Structure for HMDB0303041 (Leptosine)

3D Structure for HMDB0303041 (Leptosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra