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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:41:55 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041054

Secondary Accession Numbers

HMDB41054

Metabolite Identification

Common Name

Ustiloxin D

Description

Ustiloxin D belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Ustiloxin D has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make ustiloxin D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ustiloxin D.

Structure

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

  Mrv0541 05061312212D          

 35 36  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
   -1.8457   -1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -3.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -2.3350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    1.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    1.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -0.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.1644    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.6579   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  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
 31 33  2  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END

HMDB0041054
     RDKit          3D
Ustiloxin D
 69 70  0  0  0  0  0  0  0  0999 V2000
    3.3937   -3.6151    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -2.1840   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.5780    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -1.5988    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -2.4030    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.3686    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.7291   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.8296   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -2.5767    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -3.2200    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -3.0917    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -3.7760    2.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -1.2146   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -1.4744   -2.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    0.2545   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218    0.7399   -1.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.2540   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457    0.7946    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    0.3533    1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    1.6443    0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    1.5718    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    2.9460    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    3.7695    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    3.7016   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    0.7970    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    0.4209    2.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    0.4236    1.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -0.1073    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    0.6091   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    1.4310    0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    0.4700   -1.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    1.1986   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    2.6513   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    3.1574   -1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236    3.4899   -1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6599   -4.3064   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924   -2.3351   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -1.6705   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.4575    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.7884    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -2.5518    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.1655   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -2.6581    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -3.7883    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -4.2922    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -1.7403   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -2.4489   -2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    0.7016   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337    1.7863   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -0.6784    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    0.1694   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479    0.9993    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802    2.5364    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.1005   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    2.7769    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    4.6035    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    3.2311    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    4.2876    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5525    3.1467   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    0.5342    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -0.0537   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6594    0.8347   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    3.6265   -0.9864 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
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 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
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 18 20  1  0
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 21 25  1  0
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 29 30  2  0
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 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28  3  1  0
 11  6  1  0
  1 36  1  0
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 31 66  1  0
 32 67  1  0
 32 68  1  0
 35 69  1  0
M  END

  Mrv0541 05061312212D          

 35 36  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
   -1.8457   -1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -3.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1225    1.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1225   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7354    1.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4717   -1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2 24  1  0  0  0  0
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  4  5  1  0  0  0  0
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 27 29  1  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
 31 33  2  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041054

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30)

> <INCHI_KEY>
GDXLZSYACWZHOC-UHFFFAOYSA-N

> <FORMULA>
C23H34N4O8

> <MOLECULAR_WEIGHT>
494.5381

> <EXACT_MASS>
494.237664084

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26868909544456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-2.943018955571866

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.768794739906959

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.080488970363915

> <JCHEM_PKA_STRONGEST_BASIC>
7.690191001444652

> <JCHEM_POLAR_SURFACE_AREA>
186.32

> <JCHEM_REFRACTIVITY>
122.79979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[3-ethyl-11,15-dihydroxy-7-isopropyl-3-methyl-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

$$$$

HMDB0041054
     RDKit          3D
Ustiloxin D
 69 70  0  0  0  0  0  0  0  0999 V2000
    3.3937   -3.6151    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -2.1840   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.5780    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -1.5988    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -2.4030    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.3686    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.7291   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.8296   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -2.5767    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -3.2200    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -3.0917    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -3.7760    2.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -1.2146   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -1.4744   -2.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    0.2545   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218    0.7399   -1.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.2540   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457    0.7946    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    0.3533    1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    1.6443    0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    1.5718    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    2.9460    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    3.7695    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    3.7016   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    0.7970    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    0.4209    2.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    0.4236    1.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -0.1073    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    0.6091   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    1.4310    0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    0.4700   -1.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    1.1986   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    2.6513   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    3.1574   -1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236    3.4899   -1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -3.6534    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576   -4.0234    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -4.3064   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924   -2.3351   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -1.6705   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.4575    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.7884    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -2.5518    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.1655   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -2.6581    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -3.7883    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -4.2922    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -1.7403   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -2.4489   -2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    0.7016   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337    1.7863   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -0.6784    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    0.1694   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479    0.9993    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802    2.5364    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.1005   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    2.7769    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    4.6035    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    3.2311    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    4.2876    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    3.9765   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    4.6525   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    3.1467   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    0.5342    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -0.0537   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1735   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    0.9105   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.8347   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    3.6265   -0.9864 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
 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28  3  1  0
 11  6  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 27 64  1  0
 28 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
 35 69  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      -3.445  -3.251   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.095  -2.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.674  -3.416   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.198  -4.880   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.103  -6.126   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.372  -4.106   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.891  -4.359   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -2.095   3.650   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.095   2.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.429   1.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.429  -0.200   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.095  -0.970   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.762  -0.200   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.762   1.340   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.572   2.110   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.590  -3.251   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.239  -2.510   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.239  -0.970   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.906  -0.200   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.239   0.570   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.239   2.110   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       4.573  -0.200   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.907   0.570   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.240  -0.200   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.574   0.570   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.240  -1.740   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.228  -1.067   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.881  -2.202   0.000  0.00  0.00           C+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2   11                                                       
CONECT    4    5                                                            
CONECT    5    4    6   22   26                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   19                                                  
CONECT   10    9   11   14                                                  
CONECT   11    3   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   10   13                                                       
CONECT   15   16                                                            
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19    9   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   16   20   22                                                  
CONECT   22    5   21                                                       
CONECT   23   24                                                            
CONECT   24    2   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26    5   25   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0041054
HETATM    1  C1  UNL     1       3.394  -3.615   0.007  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.171  -2.184  -0.533  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.094  -1.578   0.313  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.653  -1.599   1.755  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.003  -2.403   0.315  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.371  -2.369   0.280  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.203  -1.729  -0.634  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.551  -1.830  -0.464  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.066  -2.577   0.625  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.284  -3.220   1.541  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.931  -3.092   1.333  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.150  -3.776   2.303  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.681  -1.215  -1.261  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.668  -1.474  -2.627  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.801   0.254  -1.086  1.00  0.00           C  
HETATM   16  N1  UNL     1      -5.122   0.740  -1.333  1.00  0.00           N  
HETATM   17  C13 UNL     1      -6.087   0.254  -0.418  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.346   0.795   0.217  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.088   0.353   1.148  1.00  0.00           O  
HETATM   20  N2  UNL     1      -2.312   1.644   0.557  1.00  0.00           N  
HETATM   21  C15 UNL     1      -0.884   1.572   0.346  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.246   2.946   0.248  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.448   3.770   1.485  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.717   3.702  -0.959  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.160   0.797   1.356  1.00  0.00           C  
HETATM   26  O5  UNL     1      -0.767   0.421   2.418  1.00  0.00           O  
HETATM   27  N3  UNL     1       1.195   0.424   1.246  1.00  0.00           N  
HETATM   28  C20 UNL     1       1.831  -0.107   0.042  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.098   0.609  -0.232  1.00  0.00           C  
HETATM   30  O6  UNL     1       3.500   1.431   0.646  1.00  0.00           O  
HETATM   31  N4  UNL     1       3.902   0.470  -1.376  1.00  0.00           N  
HETATM   32  C22 UNL     1       5.136   1.199  -1.580  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.946   2.651  -1.585  1.00  0.00           C  
HETATM   34  O7  UNL     1       3.816   3.157  -1.426  1.00  0.00           O  
HETATM   35  O8  UNL     1       6.024   3.490  -1.769  1.00  0.00           O  
HETATM   36  H1  UNL     1       4.262  -3.653   0.689  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.458  -4.023   0.429  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.660  -4.306  -0.839  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.892  -2.335  -1.591  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.130  -1.671  -0.390  1.00  0.00           H  
HETATM   41  H6  UNL     1       1.824  -1.457   2.488  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.370  -0.788   1.911  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.144  -2.552   1.980  1.00  0.00           H  
HETATM   44  H9  UNL     1      -0.711  -1.166  -1.500  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.161  -2.658   0.768  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.698  -3.788   2.367  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.529  -4.292   3.054  1.00  0.00           H  
HETATM   48  H13 UNL     1      -4.668  -1.740  -1.004  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.768  -2.449  -2.767  1.00  0.00           H  
HETATM   50  H15 UNL     1      -3.171   0.702  -1.927  1.00  0.00           H  
HETATM   51  H16 UNL     1      -5.134   1.786  -1.313  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.832  -0.678   0.100  1.00  0.00           H  
HETATM   53  H18 UNL     1      -7.091   0.169  -0.906  1.00  0.00           H  
HETATM   54  H19 UNL     1      -6.248   0.999   0.424  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.580   2.536   1.084  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.691   1.100  -0.640  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.845   2.777   0.128  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.152   4.603   1.258  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.867   3.231   2.335  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.510   4.288   1.777  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.778   3.976  -0.782  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.146   4.652  -0.998  1.00  0.00           H  
HETATM   63  H28 UNL     1      -0.553   3.147  -1.900  1.00  0.00           H  
HETATM   64  H29 UNL     1       1.807   0.534   2.097  1.00  0.00           H  
HETATM   65  H30 UNL     1       1.235  -0.054  -0.855  1.00  0.00           H  
HETATM   66  H31 UNL     1       3.599  -0.173  -2.127  1.00  0.00           H  
HETATM   67  H32 UNL     1       5.853   0.911  -0.756  1.00  0.00           H  
HETATM   68  H33 UNL     1       5.659   0.835  -2.506  1.00  0.00           H  
HETATM   69  H34 UNL     1       6.651   3.626  -0.986  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4    5   28
CONECT    4   41   42   43
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   44
CONECT    8    9    9   13
CONECT    9   10   45
CONECT   10   11   11   46
CONECT   11   12
CONECT   12   47
CONECT   13   14   15   48
CONECT   14   49
CONECT   15   16   18   50
CONECT   16   17   51
CONECT   17   52   53   54
CONECT   18   19   19   20
CONECT   20   21   55
CONECT   21   22   25   56
CONECT   22   23   24   57
CONECT   23   58   59   60
CONECT   24   61   62   63
CONECT   25   26   26   27
CONECT   27   28   64
CONECT   28   29   65
CONECT   29   30   30   31
CONECT   31   32   66
CONECT   32   33   67   68
CONECT   33   34   34   35
CONECT   35   69
END

HMDB0041054
     RDKit          3D
Ustiloxin D
 69 70  0  0  0  0  0  0  0  0999 V2000
    3.3937   -3.6151    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -2.1840   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.5780    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -1.5988    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -2.4030    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.3686    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.7291   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.8296   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -2.5767    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -3.2200    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -3.0917    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -3.7760    2.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -1.2146   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -1.4744   -2.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    0.2545   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218    0.7399   -1.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.2540   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457    0.7946    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    0.3533    1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    1.6443    0.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    1.5718    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    2.9460    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    3.7695    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    3.7016   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    0.7970    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    0.4209    2.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    0.4236    1.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -0.1073    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    0.6091   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    1.4310    0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    0.4700   -1.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    1.1986   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    2.6513   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    3.1574   -1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236    3.4899   -1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -3.6534    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576   -4.0234    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -4.3064   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924   -2.3351   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -1.6705   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.4575    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.7884    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -2.5518    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.1655   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -2.6581    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -3.7883    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -4.2922    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -1.7403   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -2.4489   -2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    0.7016   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337    1.7863   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -0.6784    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    0.1694   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479    0.9993    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802    2.5364    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.1005   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    2.7769    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    4.6035    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    3.2311    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    4.2876    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    3.9765   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    4.6525   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    3.1467   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    0.5342    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -0.0537   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.1735   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    0.9105   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.8347   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    3.6265   -0.9864 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
 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28  3  1  0
 11  6  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 27 64  1  0
 28 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
 35 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({[3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),5,8,12(16),13-pentaen-4-yl](hydroxy)methylidene}amino)acetate	HMDB

Chemical Formula

C₂₃H₃₄N₄O₈

Average Molecular Weight

494.5381

Monoisotopic Molecular Weight

494.237664084

IUPAC Name

2-{[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-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-7-isopropyl-3-methyl-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

158243-18-6

SMILES

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

InChI Identifier

InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30)

InChI Key

GDXLZSYACWZHOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Cyclic carboximidic acid
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Azacycle
Secondary amine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041054)
Cytoplasm (HMDB: HMDB0041054)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041054)

Source

Exogenous

Exogenous (HMDB: HMDB0041054)

Food

Food (HMDB: HMDB0041054)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0041054)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041054)

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	1.71 g/L	ALOGPS
logP	0.06	ALOGPS
logP	-2.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	7.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.8 m³·mol⁻¹	ChemAxon
Polarizability	49.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.599	31661259
DarkChem	[M-H]-	209.594	31661259
DeepCCS	[M+H]+	216.41	30932474
DeepCCS	[M-H]-	214.015	30932474
DeepCCS	[M-2H]-	246.898	30932474
DeepCCS	[M+Na]+	222.345	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.1	32859911
AllCCS	[M+NH4]+	217.5	32859911
AllCCS	[M+Na]+	218.0	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	214.1	32859911
AllCCS	[M+HCOO]-	215.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ustiloxin D	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O	4643.7	Standard polar	33892256
Ustiloxin D	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O	3439.4	Standard non polar	33892256
Ustiloxin D	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O	4054.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ustiloxin D,1TMS,isomer #1	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3966.5	Semi standard non polar	33892256
Ustiloxin D,1TMS,isomer #2	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3949.9	Semi standard non polar	33892256
Ustiloxin D,1TMS,isomer #3	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3880.5	Semi standard non polar	33892256
Ustiloxin D,1TMS,isomer #4	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	4010.7	Semi standard non polar	33892256
Ustiloxin D,1TMS,isomer #5	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3735.0	Semi standard non polar	33892256
Ustiloxin D,1TMS,isomer #6	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3756.8	Semi standard non polar	33892256
Ustiloxin D,1TMS,isomer #7	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3905.3	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #1	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3893.6	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #10	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3734.4	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #11	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3853.4	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #12	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3894.9	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #13	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3638.4	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #14	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3679.0	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #15	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3776.3	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #16	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3789.6	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #17	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3790.3	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #18	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3921.7	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #19	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3625.3	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #2	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3850.2	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #20	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3693.8	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #21	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3659.8	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #3	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3982.6	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #4	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3738.8	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #5	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3773.8	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #6	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3883.2	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #7	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3827.6	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #8	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3959.6	Semi standard non polar	33892256
Ustiloxin D,2TMS,isomer #9	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3706.9	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #1	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3797.0	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #10	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3796.7	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #11	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3820.4	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #12	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3914.8	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #13	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3673.1	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #14	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3714.2	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #15	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3687.6	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #16	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3844.9	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #17	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3643.6	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #18	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3664.1	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #19	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3745.7	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #2	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3930.4	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #20	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3769.4	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #21	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3776.0	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #22	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3887.7	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #23	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3643.0	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #24	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3676.1	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #25	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3662.4	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #26	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3707.8	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #27	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3728.5	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #28	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3811.8	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #29	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3591.0	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #3	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O	3724.0	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #30	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3614.0	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #31	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3590.3	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #32	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3720.6	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #33	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3752.3	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #34	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3707.7	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #35	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3584.6	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #4	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3751.2	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #5	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3827.4	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #6	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3885.3	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #7	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3676.2	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #8	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3709.9	Semi standard non polar	33892256
Ustiloxin D,3TMS,isomer #9	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3773.7	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #1	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3830.5	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #1	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3789.5	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #10	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3681.9	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #10	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3741.1	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #11	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3735.9	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #11	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3858.5	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #12	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3766.8	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #12	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3829.2	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #13	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3820.9	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #13	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3848.8	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #14	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3641.5	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #14	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3795.5	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #15	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3652.4	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #15	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3826.4	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #16	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3641.3	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #16	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3756.5	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #17	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3768.1	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #17	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3864.2	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #18	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3768.3	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #18	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3908.1	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #19	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3738.7	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #19	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3862.6	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #2	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3670.9	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #2	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3764.2	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #20	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3641.1	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #20	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3834.9	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #21	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3732.3	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #21	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3839.8	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #22	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3723.1	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #22	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3821.2	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #23	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3785.9	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #23	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3843.9	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #24	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3621.0	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #24	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3778.9	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #25	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3631.9	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #25	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3814.2	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #26	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3616.8	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #26	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3749.4	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #27	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3732.9	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #27	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3843.1	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #28	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3757.2	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #28	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3889.5	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #29	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3723.8	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #29	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3856.3	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #3	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3691.1	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #3	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3704.9	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #30	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3635.4	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #30	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3818.4	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #31	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3678.9	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #31	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3881.2	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #32	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3684.1	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #32	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3924.8	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #33	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3657.9	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #33	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3878.9	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #34	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)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	3579.8	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #34	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)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	3848.0	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #35	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3668.6	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #35	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3918.8	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #4	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3724.2	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #4	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3729.3	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #5	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O	3784.6	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #5	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O	3825.1	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #6	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3800.2	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #6	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3812.9	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #7	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3875.9	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #7	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3829.1	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #8	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3669.6	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #8	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3770.4	Standard non polar	33892256
Ustiloxin D,4TMS,isomer #9	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3692.8	Semi standard non polar	33892256
Ustiloxin D,4TMS,isomer #9	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3803.8	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #1	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3752.2	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #1	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C	3844.3	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #10	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3666.8	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #10	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3823.5	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #11	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3742.4	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #11	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3883.7	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #12	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3738.8	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #12	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3921.7	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #13	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3713.7	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #13	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3879.2	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #14	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)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	3633.4	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #14	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(NC)C(=O)N([Si](C)(C)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	3849.7	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #15	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3732.5	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #15	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3928.5	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #16	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3733.6	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #16	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3859.9	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #17	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3740.7	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #17	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3901.8	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #18	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3688.6	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #18	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3872.7	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #19	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)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	3632.0	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #19	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)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	3832.7	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #2	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3745.0	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #2	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3822.7	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #20	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3723.8	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #20	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3905.4	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #21	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)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	3670.8	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #21	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C)C(=O)N([Si](C)(C)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	3945.2	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #3	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3781.6	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #3	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3844.6	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #4	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3651.3	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #4	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C	3786.4	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #5	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3669.8	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #5	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3823.0	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #6	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3653.3	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #6	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3760.9	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #7	CCC1(C)OC2=CC(=CC=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)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3769.9	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #7	CCC1(C)OC2=CC(=CC=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)C)C(=O)N([Si](C)(C)C)C1C(=O)NCC(=O)O	3848.0	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #8	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3776.0	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #8	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C	3889.2	Standard non polar	33892256
Ustiloxin D,5TMS,isomer #9	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3742.8	Semi standard non polar	33892256
Ustiloxin D,5TMS,isomer #9	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(N(C)[Si](C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C	3862.1	Standard non polar	33892256
Ustiloxin D,1TBDMS,isomer #1	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	4165.0	Semi standard non polar	33892256
Ustiloxin D,1TBDMS,isomer #2	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	4142.7	Semi standard non polar	33892256
Ustiloxin D,1TBDMS,isomer #3	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4106.6	Semi standard non polar	33892256
Ustiloxin D,1TBDMS,isomer #4	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	4236.3	Semi standard non polar	33892256
Ustiloxin D,1TBDMS,isomer #5	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O	4012.9	Semi standard non polar	33892256
Ustiloxin D,1TBDMS,isomer #6	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4029.2	Semi standard non polar	33892256
Ustiloxin D,1TBDMS,isomer #7	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4127.1	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #1	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	4306.4	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #10	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4197.5	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #11	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4270.3	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #12	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4340.2	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #13	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4124.3	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #14	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4161.3	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #15	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4208.6	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #16	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O	4292.5	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #17	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4291.6	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #18	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4359.1	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #19	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4144.4	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #2	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4286.6	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #20	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4163.5	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #21	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4137.9	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #3	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O	4411.3	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #4	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O	4208.0	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #5	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4237.2	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #6	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4300.7	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #7	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4251.6	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #8	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O	4365.0	Semi standard non polar	33892256
Ustiloxin D,2TBDMS,isomer #9	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O	4181.8	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #1	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4397.0	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #10	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)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)C)C(=O)NC1C(=O)NCC(=O)O	4504.9	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #11	CCC1(C)OC2=CC(=CC=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)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4503.0	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #12	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4542.0	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #13	CCC1(C)OC2=CC(=CC=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)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4361.6	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #14	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4359.0	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #15	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4348.6	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #16	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4456.4	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #17	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4273.0	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #18	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4290.1	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #19	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4334.3	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #2	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)O	4533.9	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #20	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O	4445.1	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #21	CCC1(C)OC2=CC(=CC=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)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4429.7	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #22	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4491.1	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #23	CCC1(C)OC2=CC(=CC=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)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4327.1	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #24	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4329.3	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #25	CCC1(C)OC2=CC(=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4310.2	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #26	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4381.5	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #27	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4409.6	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #28	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4441.7	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #29	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4270.5	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #3	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC1C(=O)NCC(=O)O	4362.0	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #30	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4257.0	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #31	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4237.3	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #32	CCC1(C)OC2=CC(=CC=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)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4451.5	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #33	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4438.9	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #34	CCC1(C)OC2=CC(=CC=C2O)C(O)C(N(C)[Si](C)(C)C(C)(C)C)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4401.3	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #35	CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4287.5	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #4	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O	4377.3	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #5	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4421.2	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #6	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4515.3	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #7	CCC1(C)OC2=CC(=CC=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)C)C(=O)NC1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4306.6	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #8	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	4347.3	Semi standard non polar	33892256
Ustiloxin D,3TBDMS,isomer #9	CCC1(C)OC2=CC(=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4379.7	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 D GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9101500000-f4d35e0f4e95758e2d03	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin D GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9300044000-7be567447358c2ad5ee2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin D GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 D 10V, Positive-QTOF	splash10-002b-1000900000-37b5e3246c5bf752172c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin D 20V, Positive-QTOF	splash10-0pdi-9302300000-8901e017fea61bb5199a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin D 40V, Positive-QTOF	splash10-0a6r-9004100000-832fd979197d8e8bbf8e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin D 10V, Negative-QTOF	splash10-0006-0001900000-53acda392808c38d90c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin D 20V, Negative-QTOF	splash10-006x-4002900000-398bfbd6401dc72dc0ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin D 40V, Negative-QTOF	splash10-03k9-5009000000-178a6144e3e6faa985be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin D 10V, Positive-QTOF	splash10-0002-0000900000-fa964fbaf366d8ea95e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin D 20V, Positive-QTOF	splash10-002b-0000900000-1e540b768274f4b2fd90	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin D 40V, Positive-QTOF	splash10-01tc-1009000000-5321a924f3750e93259d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin D 10V, Negative-QTOF	splash10-0096-4000900000-27e69478f4253768dbe0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin D 20V, Negative-QTOF	splash10-0m4o-9307200000-65d074fcb590633202d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin D 40V, Negative-QTOF	splash10-024i-5009100000-22772fb757da6cf3fec1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB020928

KNApSAcK ID

C00016649

Chemspider ID

35015088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72773471

PDB ID

Not Available

ChEBI ID

458649

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 D (HMDB0041054)

MOL for HMDB0041054 (Ustiloxin D)

3D MOL for HMDB0041054 (Ustiloxin D)

3D SDF for HMDB0041054 (Ustiloxin D)

3D-SDF for HMDB0041054 (Ustiloxin D)

PDB for HMDB0041054 (Ustiloxin D)

3D PDB for HMDB0041054 (Ustiloxin D)

SMILES for HMDB0041054 (Ustiloxin D)

INCHI for HMDB0041054 (Ustiloxin D)

Structure for HMDB0041054 (Ustiloxin D)

3D Structure for HMDB0041054 (Ustiloxin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra