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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:26:19 UTC

Update Date

2021-09-26 23:04:04 UTC

HMDB ID

HMDB0251813

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Enniatin B

Description

Enniatin B belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review a significant number of articles have been published on Enniatin B. This compound has been identified in human blood as reported by (PMID: 31557052 ). Enniatin b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Enniatin B is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 02241212492D          

 45 45  0  0  0  0            999 V2000
    1.8450    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    3.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    2.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    1.3079    0.0000 C   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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 19 35  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 11 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

HMDB0251813
     RDKit          3D
Enniatin B
102102  0  0  0  0  0  0  0  0999 V2000
   -3.5441   -4.5024    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -4.3207   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -5.0896    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -2.8962   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -2.6612   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -3.2511   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -3.5952   -2.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -3.5602   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -4.5533   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -4.2726   -1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -5.9038   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -2.3948    0.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -2.4809    2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -1.2232   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -0.9270    0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.2309   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    0.3036   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.8804   -2.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    0.9058   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.7015   -0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670    1.9232    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.9779    1.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    3.2191   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    4.1899    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    4.4305    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    3.7294    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    3.7680   -0.9179 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    4.9814   -1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    3.3395   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    3.0662   -2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    3.1119    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    4.3806    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    5.6261    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    4.2950    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    2.0668    0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112    1.2537   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    1.4519   -1.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.1654   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -0.1725    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610    0.7839    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527   -1.5038    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -0.6626    0.7705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    0.2185    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -2.0178    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -2.5834    1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -5.5517    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -4.2973   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -3.7669    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -4.8437   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -5.6284    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -4.4747    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3572   -2.5543   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -4.1204    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -4.6562    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -5.2629   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   -3.7293   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -3.7853   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2861   -5.8620   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -6.6417   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -2.0171    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3405   -0.7659   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    1.0803   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -1.5136   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -1.4548   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -0.4535   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3068    0.2427   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    1.2501   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    3.0980   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    5.1631    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    4.0304    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6531    3.6431    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    4.4963    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    2.7333    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    4.9734   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    5.0353   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    5.9061   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6158   -0.3838    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 98  1  0
 41 99  1  0
 43100  1  0
 43101  1  0
 43102  1  0
M  END


  Mrv0541 02241212492D          

 45 45  0  0  0  0            999 V2000
    1.8450    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    3.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    2.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    1.3079    0.0000 C   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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 19 35  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 11 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251813

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3

> <INCHI_KEY>
MIZMDSVSLSIMSC-UHFFFAOYSA-N

> <FORMULA>
C33H57N3O9

> <MOLECULAR_WEIGHT>
639.8204

> <EXACT_MASS>
639.409480437

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
68.75923279731231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,10,16-trimethyl-3,6,9,12,15,18-hexakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.964367353

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.2792958962065

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.8019123820987

> <JCHEM_PKA_STRONGEST_BASIC>
-5.40425284424966

> <JCHEM_POLAR_SURFACE_AREA>
139.83000000000004

> <JCHEM_REFRACTIVITY>
166.59870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fusafungine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251813
     RDKit          3D
Enniatin B
102102  0  0  0  0  0  0  0  0999 V2000
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   -2.0784   -4.3207   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -5.0896    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -2.8962   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -2.6612   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -3.2511   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -3.5952   -2.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8489   -4.5533   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -4.2726   -1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -5.9038   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9175   -1.2232   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6077   -0.8804   -2.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6039    4.1899    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6158   -0.3838    2.7165 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
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 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  0
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 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 38 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44  4  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 11 61  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
 28 81  1  0
 28 82  1  0
 28 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 38 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 43100  1  0
 43101  1  0
 43102  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       3.444   5.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.974   5.621   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.892   6.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.586   4.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.116   4.031   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.034   5.268   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.728   2.618   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.810   1.382   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.421  -0.032   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.951  -0.208   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.504  -1.268   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.116  -2.681   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.198  -3.918   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.810  -5.331   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.668  -3.741   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.750  -4.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.220  -4.801   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.302  -6.038   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.608  -3.388   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.526  -2.152   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.914  -0.738   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.384  -0.562   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.832   0.498   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.220   1.911   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.138   3.148   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.526   4.561   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       4.668   2.971   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.280   1.558   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.690   2.088   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.078   3.501   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.228   0.852   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.996  -1.975   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.329  -1.191   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.078  -3.211   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.267  -4.144   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.362  -6.391   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.892  -6.568   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.444  -7.628   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.645  -2.858   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.257  -4.271   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.563  -1.622   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.974  -1.092   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.340   1.205   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.665   0.421   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.257   2.441   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   42                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   35                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    4   28                                                  
CONECT   28   27                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   20   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   19                                                            
CONECT   36   16   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   12   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   11                                                            
CONECT   43    8   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

COMPND    HMDB0252551
HETATM    1  C1  UNL     1       0.295   5.533   0.815  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.177   4.714  -0.076  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.375   5.350  -1.434  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.611   3.280  -0.210  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.379   2.480  -1.008  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.568   1.976  -1.193  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.376   2.476  -2.065  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.151   0.825  -0.486  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.686   0.798  -0.664  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.345   2.029  -0.135  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.976   0.614  -2.128  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.810   0.635   0.876  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.895   1.742   1.804  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.396  -0.608   1.413  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.336  -0.758   2.691  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.009  -1.807   0.625  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.243  -2.628   0.201  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.995  -3.092   1.429  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.772  -3.864  -0.531  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.290  -2.737   1.450  1.00  0.00           O  
HETATM   21  C16 UNL     1      -0.044  -2.813   1.647  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.584  -2.524   2.773  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.987  -3.237   0.583  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.231  -4.746   0.643  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.192  -5.172  -0.446  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.020  -5.552   0.523  1.00  0.00           C  
HETATM   27  N2  UNL     1      -2.300  -2.631   0.717  1.00  0.00           N  
HETATM   28  C21 UNL     1      -2.916  -2.647   2.031  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.997  -2.039  -0.372  1.00  0.00           C  
HETATM   30  O6  UNL     1      -4.232  -2.222  -0.464  1.00  0.00           O  
HETATM   31  C23 UNL     1      -2.294  -1.219  -1.385  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.121  -0.994  -2.625  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.416  -0.299  -2.437  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.414  -2.361  -3.264  1.00  0.00           C  
HETATM   35  O7  UNL     1      -1.565  -0.152  -0.930  1.00  0.00           O  
HETATM   36  C27 UNL     1      -1.580   0.711   0.092  1.00  0.00           C  
HETATM   37  O8  UNL     1      -0.790   0.592   1.101  1.00  0.00           O  
HETATM   38  C28 UNL     1      -2.487   1.854   0.147  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.050   2.193   1.492  1.00  0.00           C  
HETATM   40  C30 UNL     1      -2.068   2.537   2.551  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.935   1.073   2.018  1.00  0.00           C  
HETATM   42  N3  UNL     1      -1.984   3.079  -0.458  1.00  0.00           N  
HETATM   43  C32 UNL     1      -3.027   4.127  -0.591  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.724   3.383  -0.916  1.00  0.00           C  
HETATM   45  O9  UNL     1      -0.611   3.824  -2.116  1.00  0.00           O  
HETATM   46  H1  UNL     1       0.631   5.494   1.891  1.00  0.00           H  
HETATM   47  H2  UNL     1       0.387   6.591   0.516  1.00  0.00           H  
HETATM   48  H3  UNL     1      -0.737   5.162   0.817  1.00  0.00           H  
HETATM   49  H4  UNL     1       2.163   4.618   0.404  1.00  0.00           H  
HETATM   50  H5  UNL     1       2.281   5.999  -1.371  1.00  0.00           H  
HETATM   51  H6  UNL     1       1.601   4.556  -2.150  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.547   6.022  -1.724  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.480   2.986   0.836  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.831  -0.068  -1.120  1.00  0.00           H  
HETATM   55  H10 UNL     1       5.091  -0.064  -0.090  1.00  0.00           H  
HETATM   56  H11 UNL     1       4.832   2.973  -0.313  1.00  0.00           H  
HETATM   57  H12 UNL     1       5.586   1.966   0.947  1.00  0.00           H  
HETATM   58  H13 UNL     1       6.336   2.115  -0.673  1.00  0.00           H  
HETATM   59  H14 UNL     1       5.770  -0.178  -2.236  1.00  0.00           H  
HETATM   60  H15 UNL     1       5.453   1.535  -2.575  1.00  0.00           H  
HETATM   61  H16 UNL     1       4.083   0.357  -2.734  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.613   1.443   2.619  1.00  0.00           H  
HETATM   63  H18 UNL     1       3.146   2.699   1.359  1.00  0.00           H  
HETATM   64  H19 UNL     1       1.922   1.863   2.363  1.00  0.00           H  
HETATM   65  H20 UNL     1       1.373  -1.586  -0.239  1.00  0.00           H  
HETATM   66  H21 UNL     1       3.900  -2.072  -0.487  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.240  -3.511   2.119  1.00  0.00           H  
HETATM   68  H23 UNL     1       4.627  -2.325   1.868  1.00  0.00           H  
HETATM   69  H24 UNL     1       4.641  -3.941   1.116  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.752  -3.633  -0.942  1.00  0.00           H  
HETATM   71  H26 UNL     1       2.776  -4.758   0.125  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.416  -4.019  -1.412  1.00  0.00           H  
HETATM   73  H28 UNL     1      -0.501  -3.046  -0.374  1.00  0.00           H  
HETATM   74  H29 UNL     1      -1.715  -5.048   1.603  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.231  -4.862  -0.167  1.00  0.00           H  
HETATM   76  H31 UNL     1      -2.203  -6.273  -0.504  1.00  0.00           H  
HETATM   77  H32 UNL     1      -1.901  -4.779  -1.437  1.00  0.00           H  
HETATM   78  H33 UNL     1      -0.276  -6.616   0.763  1.00  0.00           H  
HETATM   79  H34 UNL     1       0.773  -5.298   1.313  1.00  0.00           H  
HETATM   80  H35 UNL     1       0.450  -5.594  -0.490  1.00  0.00           H  
HETATM   81  H36 UNL     1      -2.669  -3.561   2.609  1.00  0.00           H  
HETATM   82  H37 UNL     1      -2.764  -1.730   2.606  1.00  0.00           H  
HETATM   83  H38 UNL     1      -4.028  -2.734   1.844  1.00  0.00           H  
HETATM   84  H39 UNL     1      -1.495  -1.957  -1.776  1.00  0.00           H  
HETATM   85  H40 UNL     1      -2.447  -0.472  -3.360  1.00  0.00           H  
HETATM   86  H41 UNL     1      -5.230  -0.674  -3.100  1.00  0.00           H  
HETATM   87  H42 UNL     1      -4.268   0.768  -2.784  1.00  0.00           H  
HETATM   88  H43 UNL     1      -4.741  -0.196  -1.390  1.00  0.00           H  
HETATM   89  H44 UNL     1      -3.421  -3.120  -2.455  1.00  0.00           H  
HETATM   90  H45 UNL     1      -4.377  -2.297  -3.773  1.00  0.00           H  
HETATM   91  H46 UNL     1      -2.580  -2.649  -3.940  1.00  0.00           H  
HETATM   92  H47 UNL     1      -3.407   1.511  -0.437  1.00  0.00           H  
HETATM   93  H48 UNL     1      -3.736   3.086   1.390  1.00  0.00           H  
HETATM   94  H49 UNL     1      -1.556   1.668   3.018  1.00  0.00           H  
HETATM   95  H50 UNL     1      -2.679   2.992   3.392  1.00  0.00           H  
HETATM   96  H51 UNL     1      -1.378   3.365   2.274  1.00  0.00           H  
HETATM   97  H52 UNL     1      -3.824   0.936   3.111  1.00  0.00           H  
HETATM   98  H53 UNL     1      -3.757   0.118   1.458  1.00  0.00           H  
HETATM   99  H54 UNL     1      -5.027   1.297   1.830  1.00  0.00           H  
HETATM  100  H55 UNL     1      -2.817   4.788  -1.436  1.00  0.00           H  
HETATM  101  H56 UNL     1      -4.020   3.696  -0.730  1.00  0.00           H  
HETATM  102  H57 UNL     1      -3.067   4.739   0.337  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4   49
CONECT    3   50   51   52
CONECT    4    5   44   53
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   12   54
CONECT    9   10   11   55
CONECT   10   56   57   58
CONECT   11   59   60   61
CONECT   12   13   14
CONECT   13   62   63   64
CONECT   14   15   15   16
CONECT   16   17   20   65
CONECT   17   18   19   66
CONECT   18   67   68   69
CONECT   19   70   71   72
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   27   73
CONECT   24   25   26   74
CONECT   25   75   76   77
CONECT   26   78   79   80
CONECT   27   28   29
CONECT   28   81   82   83
CONECT   29   30   30   31
CONECT   31   32   35   84
CONECT   32   33   34   85
CONECT   33   86   87   88
CONECT   34   89   90   91
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   42   92
CONECT   39   40   41   93
CONECT   40   94   95   96
CONECT   41   97   98   99
CONECT   42   43   44
CONECT   43  100  101  102
CONECT   44   45   45
END

HMDB0251813
     RDKit          3D
Enniatin B
102102  0  0  0  0  0  0  0  0999 V2000
   -3.5441   -4.5024    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -4.3207   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -5.0896    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -2.8962   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -2.6612   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -3.2511   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -3.5952   -2.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -3.5602   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -4.5533   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -4.2726   -1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -5.9038   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -2.3948    0.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -2.4809    2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -1.2232   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -0.9270    0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.2309   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    0.3036   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.8804   -2.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₅₇N₃O₉

Average Molecular Weight

639.8204

Monoisotopic Molecular Weight

639.409480437

IUPAC Name

4,10,16-trimethyl-3,6,9,12,15,18-hexakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

fusafungine

CAS Registry Number

Not Available

SMILES

CC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3

InChI Key

MIZMDSVSLSIMSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.81	ALOGPS
logP	4.96	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	18.8	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	139.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	166.6 m³·mol⁻¹	ChemAxon
Polarizability	68.76 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	254.494	30932474
DeepCCS	[M-H]-	252.67	30932474
DeepCCS	[M-2H]-	285.911	30932474
DeepCCS	[M+Na]+	260.122	30932474
AllCCS	[M+H]+	247.3	32859911
AllCCS	[M+H-H2O]+	246.9	32859911
AllCCS	[M+NH4]+	247.7	32859911
AllCCS	[M+Na]+	247.7	32859911
AllCCS	[M-H]-	237.0	32859911
AllCCS	[M+Na-2H]-	240.9	32859911
AllCCS	[M+HCOO]-	245.4	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 - Enniatin B 10V, Positive-QTOF	splash10-0006-1030029000-106e7d43c382adbece27	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin B 20V, Positive-QTOF	splash10-000i-4923100000-660bec1d14b8f3f7ee31	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin B 40V, Positive-QTOF	splash10-03di-2491100000-57cc06bc77b70d22027f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin B 10V, Negative-QTOF	splash10-00dl-9280500000-332df5d22ac9c4cfcad2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin B 20V, Negative-QTOF	splash10-06xt-2922300000-bc0b4e1a7a78fa042d04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin B 40V, Negative-QTOF	splash10-0bu9-8932000000-707730a002d53f2b3633	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin B 10V, Positive-QTOF	splash10-0006-0000009000-87f3427feabfc67ea2a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin B 20V, Positive-QTOF	splash10-0006-0000019000-d87dc9b02063da804845	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin B 40V, Positive-QTOF	splash10-00dm-5000029000-88278f6b046e6b1282f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin B 10V, Negative-QTOF	splash10-000i-0000009000-9e42696aa63d5668e160	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin B 20V, Negative-QTOF	splash10-000i-0000019000-fe6ac382db41ff20d855	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enniatin B 40V, Negative-QTOF	splash10-0udi-0000090000-6576404a373fee00413e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00016733

Chemspider ID

3114

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3227

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Enniatin B (HMDB0251813)

MOL for HMDB0251813 (Enniatin B)

3D MOL for HMDB0251813 (Enniatin B)

3D SDF for HMDB0251813 (Enniatin B)

3D-SDF for HMDB0251813 (Enniatin B)

PDB for HMDB0251813 (Enniatin B)

3D PDB for HMDB0251813 (Enniatin B)

SMILES for HMDB0251813 (Enniatin B)

INCHI for HMDB0251813 (Enniatin B)

Structure for HMDB0251813 (Enniatin B)

3D Structure for HMDB0251813 (Enniatin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra