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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 01:35:59 UTC

Update Date

2021-09-26 22:50:22 UTC

HMDB ID

HMDB0242678

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Manumycin A

Description

manumycin, also known as UCFI-C, belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review a significant number of articles have been published on manumycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Manumycin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Manumycin A 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


  Mrv1533004241501242D          

 40 42  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -2.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585   -2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013   -2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9316   -1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2744   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   -1.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9922   -0.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3229    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5580    1.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0226    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3455    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7827   -0.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  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  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

HMDB0242678
     RDKit          3D
Manumycin A
 78 80  0  0  0  0  0  0  0  0999 V2000
   -9.2994   -0.3850   -4.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0613   -0.6225   -3.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9005    0.5655   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057    0.3188   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    1.4439   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8398    1.3768    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    1.1044    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    0.4701    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565   -0.0858    2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.3507    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.1998    2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -0.8750    3.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -0.1005    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    0.5332    1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -0.6851    3.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -0.6726    4.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -0.0979    3.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -0.0922    3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    1.1281    4.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.1259    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -0.1086    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -0.0094   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    0.0544   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249    0.0622   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.0735   -3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    0.1064   -3.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    0.0068   -4.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203    0.2649   -2.8709 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    0.3425   -3.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    0.2897   -4.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799    0.1242   -5.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021    0.4332   -4.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8280    0.7215   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601    0.5023   -2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954    0.4740   -1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -1.2156    4.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -2.4988    4.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.8068    5.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3344    5.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -1.4579    6.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7177   -1.3697   -4.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945    0.1122   -3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0805    0.2608   -4.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1527   -0.7870   -3.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1846   -1.5274   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7013    1.4336   -3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7905    0.7330   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827    0.5193   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896   -0.6655   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5449    2.3745   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4234    2.3278    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    1.5901    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4797    0.5129    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    1.4513   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850    0.4925    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -0.4689    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068   -1.1078    2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    0.8185    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -0.2851    4.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.9475    3.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -0.8012    4.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -1.2286    4.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.4254    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    1.9081    3.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.2106    2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -0.1899    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -0.0000    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    0.0890   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502    0.0650   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.0454   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409    0.3574   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822   -0.6771   -6.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752   -0.4700   -4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7129    1.3292   -5.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1402    1.7884   -2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6288    0.0350   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.0781    4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -2.2171    6.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 16  1  0
 34 29  1  0
 38 36  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  0
 38 78  1  0
M  END


  Mrv1533004241501242D          

 40 42  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -2.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585   -2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013   -2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9316   -1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2744   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   -1.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9922   -0.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3229    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5580    1.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0226    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3455    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7827   -0.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  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  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242678

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)

> <INCHI_KEY>
TWWQHCKLTXDWBD-UHFFFAOYSA-N

> <FORMULA>
C31H38N2O7

> <MOLECULAR_WEIGHT>
550.652

> <EXACT_MASS>
550.267901572

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.69173384545297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-hydroxy-5-{6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-2,4,6-trimethyldeca-2,4-dienamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.0567495700000005

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.579343524836343

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.044298799630926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.674457499998136

> <JCHEM_POLAR_SURFACE_AREA>
145.33

> <JCHEM_REFRACTIVITY>
159.40810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-hydroxy-5-{6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-2,4,6-trimethyldeca-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242678
     RDKit          3D
Manumycin A
 78 80  0  0  0  0  0  0  0  0999 V2000
   -9.2994   -0.3850   -4.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0613   -0.6225   -3.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9005    0.5655   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057    0.3188   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    1.4439   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8398    1.3768    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    1.1044    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    0.4701    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565   -0.0858    2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.3507    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.1998    2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -0.8750    3.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -0.1005    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    0.5332    1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -0.6851    3.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -0.6726    4.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -0.0979    3.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -0.0922    3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    1.1281    4.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.1259    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -0.1086    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -0.0094   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    0.0544   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249    0.0622   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.0735   -3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    0.1064   -3.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    0.0068   -4.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203    0.2649   -2.8709 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    0.3425   -3.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    0.2897   -4.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799    0.1242   -5.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021    0.4332   -4.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8280    0.7215   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601    0.5023   -2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954    0.4740   -1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -1.2156    4.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -2.4988    4.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.8068    5.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3344    5.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -1.4579    6.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7177   -1.3697   -4.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945    0.1122   -3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0805    0.2608   -4.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1527   -0.7870   -3.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1846   -1.5274   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7013    1.4336   -3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7905    0.7330   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827    0.5193   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896   -0.6655   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5449    2.3745   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4234    2.3278    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    1.5901    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4797    0.5129    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    1.4513   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850    0.4925    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -0.4689    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068   -1.1078    2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    0.8185    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -0.2851    4.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.9475    3.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -0.8012    4.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -1.2286    4.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.4254    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    1.9081    3.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.2106    2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -0.1899    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -0.0000    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    0.0890   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502    0.0650   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.0454   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409    0.3574   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822   -0.6771   -6.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752   -0.4700   -4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7129    1.3292   -5.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1402    1.7884   -2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6288    0.0350   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.0781    4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -2.2171    6.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 16  1  0
 34 29  1  0
 38 36  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  0
 38 78  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.680  -4.980   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.659  -4.980   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.176  -5.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.166  -4.068   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.682  -4.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.672  -3.156   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.189  -3.423   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.179  -2.243   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.695  -2.511   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      18.652  -0.796   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      19.642   0.383   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.269   1.878   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.842   2.455   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.575   2.694   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.755   1.704   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.178   0.276   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      21.994  -1.030   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   36                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   18   37   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37   36   39                                                  
CONECT   39   38   16   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0254330
HETATM    1  C1  UNL     1       8.767  -0.721   1.362  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.388  -1.020   0.817  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.386  -0.897   1.913  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.274   0.395   2.585  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.824   1.531   1.720  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.717   2.801   2.677  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.732   1.935   0.652  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.487   2.015  -0.668  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.618   2.463  -1.553  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.196   1.687  -1.171  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.753   1.683  -2.397  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.595   2.050  -3.590  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.324   1.412  -2.669  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.993   1.354  -3.896  1.00  0.00           O  
HETATM   15  N1  UNL     1       2.397   1.241  -1.641  1.00  0.00           N  
HETATM   16  C14 UNL     1       1.049   0.991  -1.960  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.322   0.012  -1.392  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.069  -0.087  -1.847  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.727   1.121  -1.379  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.759  -1.230  -1.237  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.047  -1.068  -0.862  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.815  -2.097  -0.261  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.086  -1.887   0.088  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.816  -0.678  -0.081  1.00  0.00           C  
HETATM   25  C22 UNL     1      -7.033  -0.437   0.261  1.00  0.00           C  
HETATM   26  C23 UNL     1      -7.925  -1.374   0.908  1.00  0.00           C  
HETATM   27  O3  UNL     1      -7.548  -2.513   1.172  1.00  0.00           O  
HETATM   28  N2  UNL     1      -9.234  -0.930   1.227  1.00  0.00           N  
HETATM   29  C24 UNL     1     -10.261  -1.670   1.876  1.00  0.00           C  
HETATM   30  C25 UNL     1     -10.251  -2.901   2.325  1.00  0.00           C  
HETATM   31  O4  UNL     1      -9.246  -3.848   2.303  1.00  0.00           O  
HETATM   32  C26 UNL     1     -11.583  -3.264   2.951  1.00  0.00           C  
HETATM   33  C27 UNL     1     -12.213  -1.913   3.244  1.00  0.00           C  
HETATM   34  C28 UNL     1     -11.611  -1.111   2.147  1.00  0.00           C  
HETATM   35  O5  UNL     1     -12.123  -0.143   1.546  1.00  0.00           O  
HETATM   36  C29 UNL     1      -1.262  -0.019  -3.333  1.00  0.00           C  
HETATM   37  O6  UNL     1      -0.251  -0.341  -4.228  1.00  0.00           O  
HETATM   38  C30 UNL     1      -0.610   1.062  -3.930  1.00  0.00           C  
HETATM   39  C31 UNL     1       0.360   1.749  -3.016  1.00  0.00           C  
HETATM   40  O7  UNL     1       0.617   2.968  -3.115  1.00  0.00           O  
HETATM   41  H1  UNL     1       9.488  -1.455   0.928  1.00  0.00           H  
HETATM   42  H2  UNL     1       9.067   0.283   1.063  1.00  0.00           H  
HETATM   43  H3  UNL     1       8.828  -0.817   2.443  1.00  0.00           H  
HETATM   44  H4  UNL     1       7.387  -2.150   0.533  1.00  0.00           H  
HETATM   45  H5  UNL     1       7.153  -0.535  -0.116  1.00  0.00           H  
HETATM   46  H6  UNL     1       5.369  -1.105   1.442  1.00  0.00           H  
HETATM   47  H7  UNL     1       6.576  -1.705   2.680  1.00  0.00           H  
HETATM   48  H8  UNL     1       7.270   0.657   3.074  1.00  0.00           H  
HETATM   49  H9  UNL     1       5.557   0.335   3.446  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.792   1.425   1.382  1.00  0.00           H  
HETATM   51  H11 UNL     1       5.319   3.575   1.995  1.00  0.00           H  
HETATM   52  H12 UNL     1       6.704   3.090   3.010  1.00  0.00           H  
HETATM   53  H13 UNL     1       4.962   2.594   3.433  1.00  0.00           H  
HETATM   54  H14 UNL     1       7.782   2.236   0.911  1.00  0.00           H  
HETATM   55  H15 UNL     1       8.461   2.845  -0.866  1.00  0.00           H  
HETATM   56  H16 UNL     1       7.324   3.345  -2.097  1.00  0.00           H  
HETATM   57  H17 UNL     1       8.098   1.654  -2.101  1.00  0.00           H  
HETATM   58  H18 UNL     1       4.469   1.367  -0.375  1.00  0.00           H  
HETATM   59  H19 UNL     1       5.003   1.765  -4.511  1.00  0.00           H  
HETATM   60  H20 UNL     1       6.510   1.464  -3.673  1.00  0.00           H  
HETATM   61  H21 UNL     1       5.708   3.141  -3.654  1.00  0.00           H  
HETATM   62  H22 UNL     1       2.659   1.300  -0.646  1.00  0.00           H  
HETATM   63  H23 UNL     1       0.716  -0.649  -0.659  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.426   1.385  -2.004  1.00  0.00           H  
HETATM   65  H25 UNL     1      -1.334  -2.201  -1.057  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.460  -0.068  -1.060  1.00  0.00           H  
HETATM   67  H27 UNL     1      -3.380  -3.096  -0.018  1.00  0.00           H  
HETATM   68  H28 UNL     1      -5.553  -2.756   0.541  1.00  0.00           H  
HETATM   69  H29 UNL     1      -5.269   0.159  -0.563  1.00  0.00           H  
HETATM   70  H30 UNL     1      -7.411   0.600   0.024  1.00  0.00           H  
HETATM   71  H31 UNL     1      -9.476   0.059   0.950  1.00  0.00           H  
HETATM   72  H32 UNL     1      -9.109  -4.525   3.023  1.00  0.00           H  
HETATM   73  H33 UNL     1     -12.215  -3.801   2.247  1.00  0.00           H  
HETATM   74  H34 UNL     1     -11.426  -3.764   3.921  1.00  0.00           H  
HETATM   75  H35 UNL     1     -11.971  -1.529   4.233  1.00  0.00           H  
HETATM   76  H36 UNL     1     -13.322  -1.940   3.061  1.00  0.00           H  
HETATM   77  H37 UNL     1      -2.262  -0.351  -3.672  1.00  0.00           H  
HETATM   78  H38 UNL     1      -0.914   1.587  -4.816  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6    7   50
CONECT    6   51   52   53
CONECT    7    8    8   54
CONECT    8    9   10
CONECT    9   55   56   57
CONECT   10   11   11   58
CONECT   11   12   13
CONECT   12   59   60   61
CONECT   13   14   14   15
CONECT   15   16   62
CONECT   16   17   17   39
CONECT   17   18   63
CONECT   18   19   20   36
CONECT   19   64
CONECT   20   21   21   65
CONECT   21   22   66
CONECT   22   23   23   67
CONECT   23   24   68
CONECT   24   25   25   69
CONECT   25   26   70
CONECT   26   27   27   28
CONECT   28   29   71
CONECT   29   30   30   34
CONECT   30   31   32
CONECT   31   72
CONECT   32   33   73   74
CONECT   33   34   75   76
CONECT   34   35   35
CONECT   36   37   38   77
CONECT   37   38
CONECT   38   39   78
CONECT   39   40   40
END

HMDB0242678
     RDKit          3D
Manumycin A
 78 80  0  0  0  0  0  0  0  0999 V2000
   -9.2994   -0.3850   -4.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0613   -0.6225   -3.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9005    0.5655   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057    0.3188   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    1.4439   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8398    1.3768    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    1.1044    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    0.4701    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565   -0.0858    2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.3507    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.1998    2.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -0.8750    3.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -0.1005    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    0.5332    1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -0.6851    3.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -0.6726    4.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -0.0979    3.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -0.0922    3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    1.1281    4.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.1259    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -0.1086    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -0.0094   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    0.0544   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249    0.0622   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.0735   -3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    0.1064   -3.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    0.0068   -4.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203    0.2649   -2.8709 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    0.3425   -3.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    0.2897   -4.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799    0.1242   -5.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021    0.4332   -4.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8280    0.7215   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601    0.5023   -2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954    0.4740   -1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -1.2156    4.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -2.4988    4.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.8068    5.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3344    5.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -1.4579    6.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7177   -1.3697   -4.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945    0.1122   -3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0805    0.2608   -4.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1527   -0.7870   -3.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1846   -1.5274   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7013    1.4336   -3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7905    0.7330   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827    0.5193   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896   -0.6655   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5449    2.3745   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4234    2.3278    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    1.5901    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4797    0.5129    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    1.4513   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850    0.4925    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -0.4689    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068   -1.1078    2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    0.8185    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -0.2851    4.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.9475    3.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -0.8012    4.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -1.2286    4.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.4254    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    1.9081    3.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.2106    2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -0.1899    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -0.0000    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    0.0890   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502    0.0650   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.0454   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409    0.3574   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822   -0.6771   -6.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752   -0.4700   -4.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7129    1.3292   -5.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1402    1.7884   -2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6288    0.0350   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.0781    4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -2.2171    6.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 16  1  0
 34 29  1  0
 38 36  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  0
 38 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(5-Hydroxy-5-{6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)-C-hydroxycarbonimidoyl]hexa-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-2,4,6-trimethyldeca-2,4-dienimidate	HMDB
UCFI-C	HMDB
Manumycin	MeSH

Chemical Formula

C₃₁H₃₈N₂O₇

Average Molecular Weight

550.652

Monoisotopic Molecular Weight

550.267901572

IUPAC Name

N-(5-hydroxy-5-{6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-2,4,6-trimethyldeca-2,4-dienamide

Traditional Name

N-(5-hydroxy-5-{6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-2,4,6-trimethyldeca-2,4-dienamide

CAS Registry Number

Not Available

SMILES

CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2C1=O

InChI Identifier

InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)

InChI Key

TWWQHCKLTXDWBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
N-acyl-amine
Tertiary alcohol
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Organopnictogen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.32	ALOGPS
logP	3.06	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.33 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	159.41 m³·mol⁻¹	ChemAxon
Polarizability	61.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	219.073	30932474
DeepCCS	[M-H]-	216.678	30932474
DeepCCS	[M-2H]-	249.561	30932474
DeepCCS	[M+Na]+	224.986	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Manumycin A,1TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O	4607.3	Semi standard non polar	33892256
Manumycin A,1TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O	4251.0	Standard non polar	33892256
Manumycin A,1TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O	6796.0	Standard polar	33892256
Manumycin A,1TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2C1=O	4599.8	Semi standard non polar	33892256
Manumycin A,1TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2C1=O	4133.3	Standard non polar	33892256
Manumycin A,1TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2C1=O	6769.8	Standard polar	33892256
Manumycin A,1TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C	4568.2	Semi standard non polar	33892256
Manumycin A,1TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C	4089.3	Standard non polar	33892256
Manumycin A,1TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C	6866.3	Standard polar	33892256
Manumycin A,1TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2C1=O	4669.5	Semi standard non polar	33892256
Manumycin A,1TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2C1=O	4074.6	Standard non polar	33892256
Manumycin A,1TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2C1=O	6944.5	Standard polar	33892256
Manumycin A,1TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2C1=O)[Si](C)(C)C	4563.6	Semi standard non polar	33892256
Manumycin A,1TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2C1=O)[Si](C)(C)C	3959.8	Standard non polar	33892256
Manumycin A,1TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2C1=O)[Si](C)(C)C	6749.5	Standard polar	33892256
Manumycin A,1TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2C1=O	4574.3	Semi standard non polar	33892256
Manumycin A,1TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2C1=O	4176.8	Standard non polar	33892256
Manumycin A,1TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2C1=O	6527.8	Standard polar	33892256
Manumycin A,2TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O	4580.1	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O	4154.2	Standard non polar	33892256
Manumycin A,2TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O	6370.8	Standard polar	33892256
Manumycin A,2TMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4615.5	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4009.7	Standard non polar	33892256
Manumycin A,2TMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	6575.3	Standard polar	33892256
Manumycin A,2TMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	4463.2	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	3917.2	Standard non polar	33892256
Manumycin A,2TMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	6431.4	Standard polar	33892256
Manumycin A,2TMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4493.6	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4091.2	Standard non polar	33892256
Manumycin A,2TMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	6131.7	Standard polar	33892256
Manumycin A,2TMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4596.3	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3815.2	Standard non polar	33892256
Manumycin A,2TMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	6410.1	Standard polar	33892256
Manumycin A,2TMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O	4575.9	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O	4050.0	Standard non polar	33892256
Manumycin A,2TMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O	6398.7	Standard polar	33892256
Manumycin A,2TMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4447.1	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3962.3	Standard non polar	33892256
Manumycin A,2TMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	5929.4	Standard polar	33892256
Manumycin A,2TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4550.4	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4108.1	Standard non polar	33892256
Manumycin A,2TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	6477.1	Standard polar	33892256
Manumycin A,2TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4659.0	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4100.0	Standard non polar	33892256
Manumycin A,2TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	6508.9	Standard polar	33892256
Manumycin A,2TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4536.0	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3995.2	Standard non polar	33892256
Manumycin A,2TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	6289.7	Standard polar	33892256
Manumycin A,2TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4560.6	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4221.6	Standard non polar	33892256
Manumycin A,2TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	6084.3	Standard polar	33892256
Manumycin A,2TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C	4554.7	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C	4062.3	Standard non polar	33892256
Manumycin A,2TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C	6407.2	Standard polar	33892256
Manumycin A,2TMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2C1=O	4620.5	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2C1=O	4034.6	Standard non polar	33892256
Manumycin A,2TMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2C1=O	6537.4	Standard polar	33892256
Manumycin A,2TMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2C1=O)[Si](C)(C)C	4511.5	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2C1=O)[Si](C)(C)C	3879.5	Standard non polar	33892256
Manumycin A,2TMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2C1=O)[Si](C)(C)C	6227.7	Standard polar	33892256
Manumycin A,2TMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2C1=O	4542.9	Semi standard non polar	33892256
Manumycin A,2TMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2C1=O	4168.1	Standard non polar	33892256
Manumycin A,2TMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2C1=O	6193.4	Standard polar	33892256
Manumycin A,3TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4557.0	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4066.0	Standard non polar	33892256
Manumycin A,3TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	6033.2	Standard polar	33892256
Manumycin A,3TMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4434.1	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4009.7	Standard non polar	33892256
Manumycin A,3TMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	5498.1	Standard polar	33892256
Manumycin A,3TMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4597.1	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	3987.0	Standard non polar	33892256
Manumycin A,3TMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	6175.2	Standard polar	33892256
Manumycin A,3TMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	4419.0	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	3880.2	Standard non polar	33892256
Manumycin A,3TMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	5901.8	Standard polar	33892256
Manumycin A,3TMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4478.5	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4119.1	Standard non polar	33892256
Manumycin A,3TMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	5783.7	Standard polar	33892256
Manumycin A,3TMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4545.0	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3805.8	Standard non polar	33892256
Manumycin A,3TMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	5969.0	Standard polar	33892256
Manumycin A,3TMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O	4558.1	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O	4030.7	Standard non polar	33892256
Manumycin A,3TMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O	5995.2	Standard polar	33892256
Manumycin A,3TMS,isomer #16	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4408.8	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #16	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3954.2	Standard non polar	33892256
Manumycin A,3TMS,isomer #16	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	5554.6	Standard polar	33892256
Manumycin A,3TMS,isomer #17	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	4503.2	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #17	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	3799.9	Standard non polar	33892256
Manumycin A,3TMS,isomer #17	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	6101.3	Standard polar	33892256
Manumycin A,3TMS,isomer #18	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4532.4	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #18	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	3996.6	Standard non polar	33892256
Manumycin A,3TMS,isomer #18	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	6012.4	Standard polar	33892256
Manumycin A,3TMS,isomer #19	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	4333.0	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #19	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	3946.1	Standard non polar	33892256
Manumycin A,3TMS,isomer #19	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	5607.2	Standard polar	33892256
Manumycin A,3TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4615.4	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4063.7	Standard non polar	33892256
Manumycin A,3TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	6123.6	Standard polar	33892256
Manumycin A,3TMS,isomer #20	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4457.0	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #20	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3825.8	Standard non polar	33892256
Manumycin A,3TMS,isomer #20	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	5795.9	Standard polar	33892256
Manumycin A,3TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4495.1	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3918.0	Standard non polar	33892256
Manumycin A,3TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	5806.2	Standard polar	33892256
Manumycin A,3TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4534.1	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4203.4	Standard non polar	33892256
Manumycin A,3TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	5743.2	Standard polar	33892256
Manumycin A,3TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4623.9	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4001.6	Standard non polar	33892256
Manumycin A,3TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	6181.7	Standard polar	33892256
Manumycin A,3TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	4461.1	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	3948.4	Standard non polar	33892256
Manumycin A,3TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	6017.2	Standard polar	33892256
Manumycin A,3TMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4497.8	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4127.1	Standard non polar	33892256
Manumycin A,3TMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	5734.6	Standard polar	33892256
Manumycin A,3TMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4585.7	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3851.7	Standard non polar	33892256
Manumycin A,3TMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	5963.9	Standard polar	33892256
Manumycin A,3TMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4575.7	Semi standard non polar	33892256
Manumycin A,3TMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4082.8	Standard non polar	33892256
Manumycin A,3TMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	5955.4	Standard polar	33892256
Manumycin A,4TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4607.5	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	3953.9	Standard non polar	33892256
Manumycin A,4TMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	5827.5	Standard polar	33892256
Manumycin A,4TMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4461.5	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3859.3	Standard non polar	33892256
Manumycin A,4TMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	5404.6	Standard polar	33892256
Manumycin A,4TMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	4454.7	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	3778.4	Standard non polar	33892256
Manumycin A,4TMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	5690.6	Standard polar	33892256
Manumycin A,4TMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4509.0	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	3984.0	Standard non polar	33892256
Manumycin A,4TMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	5636.8	Standard polar	33892256
Manumycin A,4TMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	4317.0	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	3954.5	Standard non polar	33892256
Manumycin A,4TMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	5258.2	Standard polar	33892256
Manumycin A,4TMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4426.4	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3822.9	Standard non polar	33892256
Manumycin A,4TMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	5398.4	Standard polar	33892256
Manumycin A,4TMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	4366.7	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	3792.8	Standard non polar	33892256
Manumycin A,4TMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	5511.9	Standard polar	33892256
Manumycin A,4TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	4422.9	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	3888.9	Standard non polar	33892256
Manumycin A,4TMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CCC2=O)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	5549.7	Standard polar	33892256
Manumycin A,4TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4482.2	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4129.3	Standard non polar	33892256
Manumycin A,4TMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	5422.8	Standard polar	33892256
Manumycin A,4TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4534.8	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3836.0	Standard non polar	33892256
Manumycin A,4TMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	5594.2	Standard polar	33892256
Manumycin A,4TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4561.3	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	4066.0	Standard non polar	33892256
Manumycin A,4TMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O	5594.9	Standard polar	33892256
Manumycin A,4TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	4411.7	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	3997.4	Standard non polar	33892256
Manumycin A,4TMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2C1=O)[Si](C)(C)C	5167.5	Standard polar	33892256
Manumycin A,4TMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	4503.8	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	3795.5	Standard non polar	33892256
Manumycin A,4TMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	5725.6	Standard polar	33892256
Manumycin A,4TMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	4542.1	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	3979.6	Standard non polar	33892256
Manumycin A,4TMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C	5645.8	Standard polar	33892256
Manumycin A,4TMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	4344.5	Semi standard non polar	33892256
Manumycin A,4TMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	3973.3	Standard non polar	33892256
Manumycin A,4TMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C)(O[Si](C)(C)C)C2OC2=C1O[Si](C)(C)C)[Si](C)(C)C	5249.8	Standard polar	33892256
Manumycin A,1TBDMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	4814.1	Semi standard non polar	33892256
Manumycin A,1TBDMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	4452.5	Standard non polar	33892256
Manumycin A,1TBDMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	6757.5	Standard polar	33892256
Manumycin A,1TBDMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2C1=O	4849.2	Semi standard non polar	33892256
Manumycin A,1TBDMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2C1=O	4315.1	Standard non polar	33892256
Manumycin A,1TBDMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2C1=O	6722.5	Standard polar	33892256
Manumycin A,1TBDMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C	4818.5	Semi standard non polar	33892256
Manumycin A,1TBDMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C	4285.0	Standard non polar	33892256
Manumycin A,1TBDMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C	6825.0	Standard polar	33892256
Manumycin A,1TBDMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O	4893.9	Semi standard non polar	33892256
Manumycin A,1TBDMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O	4243.6	Standard non polar	33892256
Manumycin A,1TBDMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O	6890.5	Standard polar	33892256
Manumycin A,1TBDMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4788.9	Semi standard non polar	33892256
Manumycin A,1TBDMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4132.8	Standard non polar	33892256
Manumycin A,1TBDMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2C1=O)[Si](C)(C)C(C)(C)C	6655.4	Standard polar	33892256
Manumycin A,1TBDMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O	4816.7	Semi standard non polar	33892256
Manumycin A,1TBDMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O	4366.9	Standard non polar	33892256
Manumycin A,1TBDMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O	6461.2	Standard polar	33892256
Manumycin A,2TBDMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	5052.3	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	4492.2	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	6280.9	Standard polar	33892256
Manumycin A,2TBDMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5091.7	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	4319.8	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	6514.1	Standard polar	33892256
Manumycin A,2TBDMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4936.0	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4250.1	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6317.8	Standard polar	33892256
Manumycin A,2TBDMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	4966.7	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	4440.2	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	6071.7	Standard polar	33892256
Manumycin A,2TBDMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5019.8	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4099.8	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	6298.3	Standard polar	33892256
Manumycin A,2TBDMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2C1=O	5044.4	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2C1=O	4356.8	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2C1=O	6312.6	Standard polar	33892256
Manumycin A,2TBDMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4869.5	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4281.0	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5837.2	Standard polar	33892256
Manumycin A,2TBDMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5009.2	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	4462.3	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	6420.4	Standard polar	33892256
Manumycin A,2TBDMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	5090.9	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	4417.9	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	6439.9	Standard polar	33892256
Manumycin A,2TBDMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4986.4	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4319.5	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	6200.9	Standard polar	33892256
Manumycin A,2TBDMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	5011.4	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	4580.9	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	6013.3	Standard polar	33892256
Manumycin A,2TBDMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C	5038.9	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C	4395.4	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C	6341.8	Standard polar	33892256
Manumycin A,2TBDMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O	5094.6	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O	4336.5	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O	6474.8	Standard polar	33892256
Manumycin A,2TBDMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4994.1	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4185.5	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2C1=O)[Si](C)(C)C(C)(C)C	6114.2	Standard polar	33892256
Manumycin A,2TBDMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O	5029.2	Semi standard non polar	33892256
Manumycin A,2TBDMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O	4501.9	Standard non polar	33892256
Manumycin A,2TBDMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O	6113.4	Standard polar	33892256
Manumycin A,3TBDMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5211.9	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	4528.9	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #1	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5967.7	Standard polar	33892256
Manumycin A,3TBDMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5066.2	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4470.0	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #10	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5466.4	Standard polar	33892256
Manumycin A,3TBDMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5230.8	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	4408.2	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #11	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	6140.2	Standard polar	33892256
Manumycin A,3TBDMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5092.3	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4331.5	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #12	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5821.9	Standard polar	33892256
Manumycin A,3TBDMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5148.2	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	4588.3	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #13	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5755.2	Standard polar	33892256
Manumycin A,3TBDMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5189.5	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4202.9	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #14	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5903.1	Standard polar	33892256
Manumycin A,3TBDMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2C1=O	5208.9	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2C1=O	4452.9	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #15	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2C1=O	5940.6	Standard polar	33892256
Manumycin A,3TBDMS,isomer #16	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5051.0	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #16	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4403.4	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #16	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5501.5	Standard polar	33892256
Manumycin A,3TBDMS,isomer #17	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5128.3	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #17	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4209.7	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #17	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6026.6	Standard polar	33892256
Manumycin A,3TBDMS,isomer #18	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5174.2	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #18	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	4433.4	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #18	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5971.9	Standard polar	33892256
Manumycin A,3TBDMS,isomer #19	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4968.6	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #19	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4415.6	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #19	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5571.8	Standard polar	33892256
Manumycin A,3TBDMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	5273.2	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	4480.9	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #2	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	6070.5	Standard polar	33892256
Manumycin A,3TBDMS,isomer #20	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5077.6	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #20	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4234.1	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #20	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(O)(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5731.3	Standard polar	33892256
Manumycin A,3TBDMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5185.0	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4358.5	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #3	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5716.8	Standard polar	33892256
Manumycin A,3TBDMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	5210.8	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	4684.2	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #4	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O[Si](C)(C)C(C)(C)C)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	5683.6	Standard polar	33892256
Manumycin A,3TBDMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5243.2	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	4429.1	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #5	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	6147.9	Standard polar	33892256
Manumycin A,3TBDMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5111.4	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4405.2	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #6	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5960.6	Standard polar	33892256
Manumycin A,3TBDMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5141.1	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	4611.1	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CCC2=O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2=C1O[Si](C)(C)C(C)(C)C	5714.3	Standard polar	33892256
Manumycin A,3TBDMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5218.5	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	4256.0	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #8	CCCCC(C)C=C(C)C=C(C)C(=O)N(C1=CC(C=CC=CC=CC(=O)NC2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O)[Si](C)(C)C(C)(C)C	5915.6	Standard polar	33892256
Manumycin A,3TBDMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	5216.5	Semi standard non polar	33892256
Manumycin A,3TBDMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	4517.5	Standard non polar	33892256
Manumycin A,3TBDMS,isomer #9	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C=CC=CC=CC(=O)N(C2=C(O)CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2OC2C1=O	5907.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manumycin A 10V, Positive-QTOF	splash10-0udi-2301690000-a68a74e7b7da9375259c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manumycin A 20V, Positive-QTOF	splash10-0002-2102290000-9302282280546487f612	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manumycin A 40V, Positive-QTOF	splash10-052b-9310030000-acc6908bda19e71ee588	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manumycin A 10V, Negative-QTOF	splash10-0002-0000090000-d0e11b254a03e4884105	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manumycin A 20V, Negative-QTOF	splash10-052k-1304090000-4d29da989d575ced95ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Manumycin A 40V, Negative-QTOF	splash10-014l-1309240000-5fd1be383bfcbe59c5b0	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

C00016940

Chemspider ID

3870

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4010

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 Manumycin A (HMDB0242678)

MOL for HMDB0242678 (Manumycin A)

3D MOL for HMDB0242678 (Manumycin A)

3D SDF for HMDB0242678 (Manumycin A)

3D-SDF for HMDB0242678 (Manumycin A)

PDB for HMDB0242678 (Manumycin A)

3D PDB for HMDB0242678 (Manumycin A)

SMILES for HMDB0242678 (Manumycin A)

INCHI for HMDB0242678 (Manumycin A)

Structure for HMDB0242678 (Manumycin A)

3D Structure for HMDB0242678 (Manumycin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra