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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:41:50 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041053

Secondary Accession Numbers

HMDB41053

Metabolite Identification

Common Name

Ustiloxin C

Description

Ustiloxin C belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Ustiloxin C has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make ustiloxin C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ustiloxin C.

Structure

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


  Mrv0541 05061312212D          

 38 39  0  0  0  0            999 V2000
    0.3216   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -2.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -1.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.5199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    1.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0210   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -0.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5933    0.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -0.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END

HMDB0041053
     RDKit          3D
Ustiloxin C
 72 73  0  0  0  0  0  0  0  0999 V2000
   -3.5285    2.1769    3.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    2.5561    2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3440    1.6561   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    0.3916   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.2541   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.3736   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    1.2511   -2.2905 S   0  0  0  0  0  4  0  0  0  0  0  0
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    0.5046    2.7535   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 72  1  0
M  END


  Mrv0541 05061312212D          

 38 39  0  0  0  0            999 V2000
    0.3216   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041053

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C23H34N4O10S/c1-5-23(3)19(22(35)25-10-16(30)31)27-20(33)11(2)26-21(34)17(24-4)18(32)12-8-14(37-23)13(29)9-15(12)38(36)7-6-28/h8-9,11,17-19,24,28-29,32H,5-7,10H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,30,31)

> <INCHI_KEY>
GLUWKRSBTMPQNR-UHFFFAOYSA-N

> <FORMULA>
C23H34N4O10S

> <MOLECULAR_WEIGHT>
558.602

> <EXACT_MASS>
558.199564018

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
54.3710438886517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-5.6333660238243946

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.268012707066951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.105160929004213

> <JCHEM_PKA_STRONGEST_BASIC>
7.456519901611581

> <JCHEM_POLAR_SURFACE_AREA>
223.61999999999998

> <JCHEM_REFRACTIVITY>
134.5407

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041053
     RDKit          3D
Ustiloxin C
 72 73  0  0  0  0  0  0  0  0999 V2000
   -3.5285    2.1769    3.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    2.5561    2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    1.4372    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    1.2148    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    1.9806    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.6561   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    0.3916   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.2541   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.3736   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    1.2511   -2.2905 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.9797    2.5398   -3.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    1.1056   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    1.0009   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.8952   -0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    2.6376   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    2.7535   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    4.0635   -0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.9863   -1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -0.7107   -2.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -1.8786   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -1.1161    0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -2.0004    1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -2.9526   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -3.8586   -1.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965   -3.2308    0.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -2.8446    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -4.1507    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.8864    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -1.8796    2.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -1.0138    1.8456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    0.1747    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.0151   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -1.1745   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.0221   -0.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    0.8205   -2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -0.0387   -3.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.4756   -2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -0.4141   -4.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    1.6215    4.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    3.1583    3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    1.7254    3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    3.4384    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    2.8163    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    0.4527    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    2.1394    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    0.8303    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -0.4398   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    1.9603   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    0.1796   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711    0.0160   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697    1.8515   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    1.7801   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    3.4901   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    4.1759    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -1.5441   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -1.5247   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -2.3764   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -0.7209    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -2.6072    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -1.4268    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -2.7057    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -3.9705    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -2.4711   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -4.6060   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -3.8291    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -4.7565    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -1.2980    2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.3793    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    1.9997   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357    0.3111   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    1.7819   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -0.5094   -4.5970 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 31  3  1  0
 16  6  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 30 67  1  0
 31 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
 38 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.600  -2.473   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.818  -3.416   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.342  -4.880   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.676   0.357   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.906   1.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.432   2.787   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.443   3.966   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.763  -2.510   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      -4.763  -0.970   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -6.096  -0.200   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.096   1.340   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.430   2.110   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.445  -3.251   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.095  -2.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.674  -3.416   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.198  -4.880   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.103  -6.126   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.372  -4.106   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.891  -4.359   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -2.095   3.650   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.095   2.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.429   1.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.429  -0.200   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.095  -0.970   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.762  -0.200   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.762   1.340   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.572   2.110   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.590  -3.251   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.239  -2.510   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.239  -0.970   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.906  -0.200   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.239   0.570   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.239   2.110   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       4.573  -0.200   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       5.907   0.570   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.240  -0.200   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.574   0.570   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.240  -1.740   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2   16                                                       
CONECT    4    5                                                            
CONECT    5    4    6   27   31                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15   24                                                  
CONECT   15   14   16   19                                                  
CONECT   16    3   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   15   18                                                       
CONECT   20   21                                                            
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23    9   22   24                                                  
CONECT   24   14   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   21   25   27                                                  
CONECT   27    5   26                                                       
CONECT   28   29                                                            
CONECT   29    2   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31    5   30   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

COMPND    HMDB0041053
HETATM    1  C1  UNL     1      -3.528   2.177   3.385  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.915   2.556   2.050  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.088   1.437   1.463  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.023   1.215   2.538  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.556   1.981   0.265  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.344   1.656  -0.380  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.019   0.392  -0.818  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.252   0.254  -1.396  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.095   1.374  -1.542  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.720   1.251  -2.291  1.00  0.00           S  
HETATM   11  O2  UNL     1       3.980   2.540  -3.077  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.975   1.106  -1.037  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.358   1.001  -1.614  1.00  0.00           C  
HETATM   14  O3  UNL     1       7.238   0.895  -0.512  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.742   2.638  -1.120  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.505   2.753  -0.535  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.183   4.063  -0.119  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.973  -0.986  -1.820  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.195  -0.711  -2.463  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.331  -1.879  -0.662  1.00  0.00           C  
HETATM   21  N1  UNL     1       2.567  -1.116   0.549  1.00  0.00           N  
HETATM   22  C15 UNL     1       3.109  -2.000   1.561  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.337  -2.953  -0.537  1.00  0.00           C  
HETATM   24  O6  UNL     1       1.520  -3.859  -1.488  1.00  0.00           O  
HETATM   25  N2  UNL     1       0.297  -3.231   0.316  1.00  0.00           N  
HETATM   26  C17 UNL     1      -1.087  -2.845   0.446  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.909  -4.151   0.781  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.289  -1.886   1.548  1.00  0.00           C  
HETATM   29  O7  UNL     1      -0.289  -1.880   2.387  1.00  0.00           O  
HETATM   30  N3  UNL     1      -2.329  -1.014   1.846  1.00  0.00           N  
HETATM   31  C20 UNL     1      -2.846   0.175   1.210  1.00  0.00           C  
HETATM   32  C21 UNL     1      -3.510  -0.015  -0.071  1.00  0.00           C  
HETATM   33  O8  UNL     1      -3.797  -1.174  -0.447  1.00  0.00           O  
HETATM   34  N4  UNL     1      -3.861   1.022  -0.932  1.00  0.00           N  
HETATM   35  C22 UNL     1      -4.548   0.820  -2.200  1.00  0.00           C  
HETATM   36  C23 UNL     1      -3.722  -0.039  -3.065  1.00  0.00           C  
HETATM   37  O9  UNL     1      -2.617  -0.476  -2.687  1.00  0.00           O  
HETATM   38  O10 UNL     1      -4.123  -0.414  -4.350  1.00  0.00           O  
HETATM   39  H1  UNL     1      -2.865   1.622   4.049  1.00  0.00           H  
HETATM   40  H2  UNL     1      -3.730   3.158   3.909  1.00  0.00           H  
HETATM   41  H3  UNL     1      -4.543   1.725   3.262  1.00  0.00           H  
HETATM   42  H4  UNL     1      -2.245   3.438   2.163  1.00  0.00           H  
HETATM   43  H5  UNL     1      -3.728   2.816   1.377  1.00  0.00           H  
HETATM   44  H6  UNL     1      -1.431   0.453   3.227  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.816   2.139   3.069  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.087   0.830   2.123  1.00  0.00           H  
HETATM   47  H9  UNL     1      -0.746  -0.440  -0.761  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.900   1.960  -0.333  1.00  0.00           H  
HETATM   49  H11 UNL     1       4.806   0.180  -0.455  1.00  0.00           H  
HETATM   50  H12 UNL     1       6.471   0.016  -2.143  1.00  0.00           H  
HETATM   51  H13 UNL     1       6.670   1.851  -2.223  1.00  0.00           H  
HETATM   52  H14 UNL     1       7.595   1.780  -0.246  1.00  0.00           H  
HETATM   53  H15 UNL     1       2.407   3.490  -1.245  1.00  0.00           H  
HETATM   54  H16 UNL     1      -0.723   4.176   0.314  1.00  0.00           H  
HETATM   55  H17 UNL     1       1.418  -1.544  -2.563  1.00  0.00           H  
HETATM   56  H18 UNL     1       3.741  -1.525  -2.414  1.00  0.00           H  
HETATM   57  H19 UNL     1       3.304  -2.376  -0.940  1.00  0.00           H  
HETATM   58  H20 UNL     1       1.685  -0.721   0.923  1.00  0.00           H  
HETATM   59  H21 UNL     1       2.307  -2.607   2.011  1.00  0.00           H  
HETATM   60  H22 UNL     1       3.610  -1.427   2.387  1.00  0.00           H  
HETATM   61  H23 UNL     1       3.849  -2.706   1.128  1.00  0.00           H  
HETATM   62  H24 UNL     1       0.556  -3.970   1.101  1.00  0.00           H  
HETATM   63  H25 UNL     1      -1.564  -2.471  -0.457  1.00  0.00           H  
HETATM   64  H26 UNL     1      -2.213  -4.606  -0.159  1.00  0.00           H  
HETATM   65  H27 UNL     1      -2.746  -3.829   1.400  1.00  0.00           H  
HETATM   66  H28 UNL     1      -1.202  -4.756   1.369  1.00  0.00           H  
HETATM   67  H29 UNL     1      -2.840  -1.298   2.775  1.00  0.00           H  
HETATM   68  H30 UNL     1      -3.831   0.379   1.881  1.00  0.00           H  
HETATM   69  H31 UNL     1      -3.636   2.000  -0.712  1.00  0.00           H  
HETATM   70  H32 UNL     1      -5.536   0.311  -1.980  1.00  0.00           H  
HETATM   71  H33 UNL     1      -4.752   1.782  -2.717  1.00  0.00           H  
HETATM   72  H34 UNL     1      -5.101  -0.509  -4.597  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4    5   31
CONECT    4   44   45   46
CONECT    5    6
CONECT    6    7    7   16
CONECT    7    8   47
CONECT    8    9    9   18
CONECT    9   10   15
CONECT   10   11   11   12
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   52
CONECT   15   16   16   53
CONECT   16   17
CONECT   17   54
CONECT   18   19   20   55
CONECT   19   56
CONECT   20   21   23   57
CONECT   21   22   58
CONECT   22   59   60   61
CONECT   23   24   24   25
CONECT   25   26   62
CONECT   26   27   28   63
CONECT   27   64   65   66
CONECT   28   29   29   30
CONECT   30   31   67
CONECT   31   32   68
CONECT   32   33   33   34
CONECT   34   35   69
CONECT   35   36   70   71
CONECT   36   37   37   38
CONECT   38   72
END

HMDB0041053
     RDKit          3D
Ustiloxin C
 72 73  0  0  0  0  0  0  0  0999 V2000
   -3.5285    2.1769    3.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    2.5561    2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    1.4372    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    1.2148    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    1.9806    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.6561   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    0.3916   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.2541   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.3736   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    1.2511   -2.2905 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.9797    2.5398   -3.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    1.1056   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585    1.0009   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.8952   -0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    2.6376   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    2.7535   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    4.0635   -0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.9863   -1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -0.7107   -2.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -1.8786   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -1.1161    0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -2.0004    1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -2.9526   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -3.8586   -1.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965   -3.2308    0.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -2.8446    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -4.1507    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.8864    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -1.8796    2.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -1.0138    1.8456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    0.1747    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.0151   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -1.1745   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.0221   -0.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    0.8205   -2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -0.0387   -3.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.4756   -2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -0.4141   -4.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    1.6215    4.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    3.1583    3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    1.7254    3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    3.4384    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    2.8163    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    0.4527    3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    2.1394    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    0.8303    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -0.4398   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    1.9603   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    0.1796   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711    0.0160   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697    1.8515   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    1.7801   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    3.4901   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    4.1759    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -1.5441   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -1.5247   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -2.3764   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -0.7209    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -2.6072    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -1.4268    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -2.7057    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -3.9705    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -2.4711   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -4.6060   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -3.8291    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -4.7565    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -1.2980    2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.3793    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    1.9997   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357    0.3111   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    1.7819   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -0.5094   -4.5970 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 31  3  1  0
 16  6  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 30 67  1  0
 31 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
 38 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({[3-ethyl-6,9,11,15-tetrahydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetate	HMDB
2-({[3-ethyl-6,9,11,15-tetrahydroxy-13-(2-hydroxyethanesulphinyl)-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetate	HMDB
2-({[3-ethyl-6,9,11,15-tetrahydroxy-13-(2-hydroxyethanesulphinyl)-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetic acid	HMDB
Ustiloxin C	MeSH

Chemical Formula

C₂₃H₃₄N₄O₁₀S

Average Molecular Weight

558.602

Monoisotopic Molecular Weight

558.199564018

IUPAC Name

2-{[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

Traditional Name

{[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

CAS Registry Number

158274-98-7

SMILES

CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CCO

InChI Identifier

InChI=1S/C23H34N4O10S/c1-5-23(3)19(22(35)25-10-16(30)31)27-20(33)11(2)26-21(34)17(24-4)18(32)12-8-14(37-23)13(29)9-15(12)38(36)7-6-28/h8-9,11,17-19,24,28-29,32H,5-7,10H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,30,31)

InChI Key

GLUWKRSBTMPQNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alkyl aryl ether
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Amino acid or derivatives
Amino acid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Sulfoxide
Carboxylic acid
Oxacycle
Secondary aliphatic amine
Ether
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Sulfinyl compound
Secondary amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041053)
Cytoplasm (HMDB: HMDB0041053)

Extracellular (HMDB: HMDB0041053)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041053)

Source

Exogenous

Food

Food (HMDB: HMDB0041053)

Cereal and cereal product

Cereals and cereal products (FooDB: FOOD00858)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Endogenous

Plant

Poaceae (HMDB: HMDB0041053)

Not Available

Nutrient (HMDB: HMDB0041053)

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
Water Solubility	5.3 g/L	ALOGPS
logP	-1	ALOGPS
logP	-5.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	7.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.54 m³·mol⁻¹	ChemAxon
Polarizability	54.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	223.054	31661259
DarkChem	[M-H]-	218.153	31661259
DeepCCS	[M+H]+	216.91	30932474
DeepCCS	[M-H]-	214.515	30932474
DeepCCS	[M-2H]-	247.399	30932474
DeepCCS	[M+Na]+	222.823	30932474
AllCCS	[M+H]+	225.1	32859911
AllCCS	[M+H-H2O]+	223.8	32859911
AllCCS	[M+NH4]+	226.3	32859911
AllCCS	[M+Na]+	226.7	32859911
AllCCS	[M-H]-	221.4	32859911
AllCCS	[M+Na-2H]-	223.1	32859911
AllCCS	[M+HCOO]-	225.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ustiloxin C	CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CCO	5641.0	Standard polar	33892256
Ustiloxin C	CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CCO	3945.8	Standard non polar	33892256
Ustiloxin C	CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CCO	4716.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ustiloxin C,1TMS,isomer #1	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4554.9	Semi standard non polar	33892256
Ustiloxin C,1TMS,isomer #2	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4512.6	Semi standard non polar	33892256
Ustiloxin C,1TMS,isomer #3	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4579.4	Semi standard non polar	33892256
Ustiloxin C,1TMS,isomer #4	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4564.8	Semi standard non polar	33892256
Ustiloxin C,1TMS,isomer #5	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4651.8	Semi standard non polar	33892256
Ustiloxin C,1TMS,isomer #6	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4433.6	Semi standard non polar	33892256
Ustiloxin C,1TMS,isomer #7	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4407.8	Semi standard non polar	33892256
Ustiloxin C,1TMS,isomer #8	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4520.0	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #1	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4443.3	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #10	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4508.1	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #11	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4323.6	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #12	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4316.0	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #13	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4381.7	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #14	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4479.7	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #15	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4573.7	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #16	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4412.6	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #17	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4395.5	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #18	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4476.8	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #19	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4554.3	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #2	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4466.6	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #20	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4367.1	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #21	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4357.5	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #22	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4445.5	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #23	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4453.7	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #24	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4419.2	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #25	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4527.4	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #26	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4266.6	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #27	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4353.4	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #28	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4291.8	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #3	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4407.0	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #4	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4560.2	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #5	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4381.8	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #6	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4359.7	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #7	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4445.0	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #8	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4402.6	Semi standard non polar	33892256
Ustiloxin C,2TMS,isomer #9	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4437.7	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #1	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4372.5	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #10	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4339.3	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #11	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4396.6	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #12	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4427.2	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #13	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4276.5	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #14	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4250.3	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #15	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4306.1	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #16	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4409.0	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #17	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4375.4	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #18	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4460.2	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #19	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4250.4	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #2	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4293.0	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #20	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4311.5	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #21	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4267.2	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #22	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4349.1	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #23	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4415.8	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #24	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4254.0	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #25	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4244.7	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #26	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4289.1	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #27	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4456.7	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #28	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4312.3	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #29	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4304.5	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #3	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4468.0	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #30	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4346.4	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #31	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4352.1	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #32	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4329.0	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #33	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4387.4	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #34	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4202.1	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #35	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4243.7	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #36	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4201.8	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #37	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4491.1	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #38	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4350.5	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #39	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4340.0	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #4	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4308.9	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #40	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4401.6	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #41	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4426.7	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #42	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4399.9	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #43	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4480.8	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #44	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4290.3	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #45	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4350.1	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #46	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4295.2	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #47	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4383.6	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #48	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4362.2	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #49	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4441.8	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #5	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4290.2	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #50	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4239.0	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #51	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4296.5	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #52	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4254.9	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #53	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4326.0	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #54	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4384.5	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #55	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4315.3	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #56	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4204.1	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #6	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4355.7	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #7	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4348.3	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #8	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4501.5	Semi standard non polar	33892256
Ustiloxin C,3TMS,isomer #9	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4359.0	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #1	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4261.8	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #10	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4356.4	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #11	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4321.1	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #12	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4394.5	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #13	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4218.7	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #14	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4261.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #15	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4225.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #16	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4383.0	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #17	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4279.1	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #18	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4245.7	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #19	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4274.8	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #2	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4419.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #20	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4397.6	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #21	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4363.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #22	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4435.4	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #23	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4265.6	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #24	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4313.1	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #25	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4266.1	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #26	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4326.5	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #27	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4288.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #28	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4341.6	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #29	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4186.8	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #3	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4300.6	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #30	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4222.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #31	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4184.6	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #32	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4311.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #33	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4370.5	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #34	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4294.1	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #35	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4203.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #36	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4377.9	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #37	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4261.4	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #38	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4248.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #39	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4261.6	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #4	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4271.5	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #40	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4304.4	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #41	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4275.1	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #42	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4319.7	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #43	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4174.6	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #44	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4192.8	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #45	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4168.1	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #46	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4350.9	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #47	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4334.5	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #48	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4379.0	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #49	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4231.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #5	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4308.6	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #50	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4256.4	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #51	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4221.1	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #52	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4267.0	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #53	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4300.7	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #54	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4241.4	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #55	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4151.8	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #56	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4375.0	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #57	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4355.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #58	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4425.9	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #59	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4261.5	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #6	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4329.6	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #60	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4303.3	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #61	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4259.5	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #62	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4340.5	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #63	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4382.8	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #64	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4320.7	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #65	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4233.3	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #66	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	4294.5	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #67	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	4336.7	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #68	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4277.1	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #69	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4189.8	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #7	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	4226.2	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #70	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	4267.6	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #8	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	4194.5	Semi standard non polar	33892256
Ustiloxin C,4TMS,isomer #9	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4218.3	Semi standard non polar	33892256
Ustiloxin C,1TBDMS,isomer #1	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4763.7	Semi standard non polar	33892256
Ustiloxin C,1TBDMS,isomer #2	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4740.5	Semi standard non polar	33892256
Ustiloxin C,1TBDMS,isomer #3	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4776.2	Semi standard non polar	33892256
Ustiloxin C,1TBDMS,isomer #4	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4764.6	Semi standard non polar	33892256
Ustiloxin C,1TBDMS,isomer #5	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4883.1	Semi standard non polar	33892256
Ustiloxin C,1TBDMS,isomer #6	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4689.1	Semi standard non polar	33892256
Ustiloxin C,1TBDMS,isomer #7	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4680.5	Semi standard non polar	33892256
Ustiloxin C,1TBDMS,isomer #8	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4761.8	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #1	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4859.5	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #10	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4963.2	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #11	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4801.8	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #12	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4799.4	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #13	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4842.1	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #14	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4893.6	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #15	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	5005.3	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #16	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4847.3	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #17	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4838.6	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #18	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4897.3	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #19	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4992.5	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #2	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4885.9	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #20	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4836.7	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #21	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4829.6	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #22	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4877.0	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #23	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4962.9	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #24	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4939.6	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #25	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4994.7	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #26	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4791.8	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #27	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4838.3	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #28	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4794.8	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #3	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4842.0	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #4	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O	4988.9	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #5	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C)C(=O)NC1C(=O)NCC(=O)O	4844.0	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #6	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4824.6	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #7	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4886.7	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #8	CCC1(C)OC2=CC(=C(S(=O)CCO[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4842.0	Semi standard non polar	33892256
Ustiloxin C,2TBDMS,isomer #9	CCC1(C)OC2=CC(=C(S(=O)CCO)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4861.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100380000-d3724b48e76a1dac157c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (1 TMS) - 70eV, Positive	splash10-00r6-9100064000-99b5dea4ecd96350b96d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS ("Ustiloxin C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin C GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 10V, Positive-QTOF	splash10-0a4l-3000190000-138679701136f259040b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 20V, Positive-QTOF	splash10-0pdi-9300320000-8efe89767a81ac7be1db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 40V, Positive-QTOF	splash10-0a6s-9000300000-baa35e085eae6de48945	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 10V, Negative-QTOF	splash10-0bt9-1000290000-514c33d202d9c512ea23	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 20V, Negative-QTOF	splash10-022i-6000790000-44fbf4e57c5f8e75d37d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 40V, Negative-QTOF	splash10-01vo-9000400000-095650feec35c21c2a7a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 10V, Negative-QTOF	splash10-0002-4000940000-c5949d51b6222811e497	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 20V, Negative-QTOF	splash10-03dj-7103910000-132e45923c7c7b384ca1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 40V, Negative-QTOF	splash10-00di-9001000000-457e6ae631c7d17e71b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 10V, Positive-QTOF	splash10-0a4i-0000790000-76f3b5b62d144a9b0807	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 20V, Positive-QTOF	splash10-067l-0000930000-cc626907571ddda51800	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin C 40V, Positive-QTOF	splash10-03di-6009400000-eac1438cbf7950d4d90d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020927

KNApSAcK ID

C00016648

Chemspider ID

138879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157841

PDB ID

Not Available

ChEBI ID

176049

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ustiloxin C (HMDB0041053)

MOL for HMDB0041053 (Ustiloxin C)

3D MOL for HMDB0041053 (Ustiloxin C)

3D SDF for HMDB0041053 (Ustiloxin C)

3D-SDF for HMDB0041053 (Ustiloxin C)

PDB for HMDB0041053 (Ustiloxin C)

3D PDB for HMDB0041053 (Ustiloxin C)

SMILES for HMDB0041053 (Ustiloxin C)

INCHI for HMDB0041053 (Ustiloxin C)

Structure for HMDB0041053 (Ustiloxin C)

3D Structure for HMDB0041053 (Ustiloxin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra