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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:10:08 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039640

Secondary Accession Numbers

HMDB39640

Metabolite Identification

Common Name

Ustiloxin A

Description

Ustiloxin A 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 A has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make ustiloxin a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Ustiloxin A.

Structure

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


  Mrv0541 05061311172D          

 46 47  0  0  0  0            999 V2000
    0.0972   -2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -1.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -4.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -4.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    2.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    1.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    2.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    1.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7501    0.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  2  0  0  0  0
  2 38  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
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  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END

HMDB0039640
     RDKit          3D
Ustiloxin A
 89 90  0  0  0  0  0  0  0  0999 V2000
   -3.1956    3.7223    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    2.8218    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    1.4553    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.6975    2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    1.7203    0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    1.0100    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -0.2425    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -0.7356    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.0576   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -0.5221   -1.5888 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.6526   -0.4429   -3.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.8369   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.1437    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.0167    0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    2.2057    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077    1.8918    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    1.5738   -0.8975 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8619    0.8735    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    1.1064    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -0.2635    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    1.3037   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    1.7754   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    3.0426   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -2.0713    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -2.4048   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -3.2753    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -3.2898    1.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -4.1963    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -3.4894   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -4.1400   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -3.1868   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -2.0357   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -2.0514   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.9713   -3.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0201   -1.7763   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6311    1.1875    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    1.6934   -0.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983    1.1600    1.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    1.7344    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727    1.3633    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918    0.3128   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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 46 89  1  0
M  END


  Mrv0541 05061311172D          

 46 47  0  0  0  0            999 V2000
    0.0972   -2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -1.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1958   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -4.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -4.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    2.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    1.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    2.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    1.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -1.6171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -2.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    2.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    1.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -0.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -1.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -2.4421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -2.6091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -2.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -1.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -0.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    0.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  2  0  0  0  0
  2 38  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 39  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039640

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)

> <INCHI_KEY>
QRLBQXQEGMBXFM-UHFFFAOYSA-N

> <FORMULA>
C28H43N5O12S

> <MOLECULAR_WEIGHT>
673.732

> <EXACT_MASS>
673.262892555

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
65.60694581321823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-({4-[(carboxymethyl)carbamoyl]-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-13-yl}sulfinyl)-4-hydroxypentanoic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-7.99587548538726

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.9929907230346577

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.047283273296848

> <JCHEM_PKA_STRONGEST_BASIC>
8.795536373322744

> <JCHEM_POLAR_SURFACE_AREA>
286.93999999999994

> <JCHEM_REFRACTIVITY>
161.85160000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[4-(carboxymethylcarbamoyl)-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-13-ylsulfinyl]-4-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039640
     RDKit          3D
Ustiloxin A
 89 90  0  0  0  0  0  0  0  0999 V2000
   -3.1956    3.7223    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    2.8218    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    1.4553    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.6975    2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    1.7203    0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    1.0100    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -0.2425    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -0.7356    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.0576   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -0.5221   -1.5888 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.6526   -0.4429   -3.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.8369   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.1437    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.0167    0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    2.2057    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077    1.8918    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    1.5738   -0.8975 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8619    0.8735    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    1.1064    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -0.2635    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    1.3037   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    1.7754   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    3.0426   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -2.0713    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -2.4048   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -3.2753    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -3.2898    1.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -4.1963    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -3.4894   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -4.1400   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -3.1868   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -2.0357   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -2.0514   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.9713   -3.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -1.0875   -2.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201   -1.7763   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -2.6955   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -0.7442    0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    0.6807    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    1.1875    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    1.6934   -0.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983    1.1600    1.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    1.7344    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727    1.3633    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918    0.3128   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7468    2.1807    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    4.0966    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    3.2167   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    4.6708    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    2.7241    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    3.2933    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.0953    3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336    0.9873    3.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -0.3823    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441   -0.7973    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.7206   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    0.5250   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    1.4577    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -0.7784    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    2.6103    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640    3.1249   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469    2.8520    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    0.6151   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    2.3051   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136   -1.1642    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    1.9038   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    3.5136   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -2.0576    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -2.3648   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -4.2097    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -3.6579    2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -4.6236    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -3.6873    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -5.0669    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -4.0521   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -1.1389   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -3.1029   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.9550   -4.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -1.9102   -2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -2.7734   -4.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -1.1393   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -1.2645   -3.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -0.0429   -2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -1.1055    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    0.8893   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    0.6955    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845    2.7838    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3348    1.1452    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8540    3.1367    0.2713 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
  8 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
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 29 30  2  0
 29 31  1  0
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 33 35  1  0
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 39  3  1  0
 22  6  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  4 52  1  0
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 12 56  1  0
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 46 89  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       0.181  -5.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.313  -4.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.105  -3.024   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.161  -1.841   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.559  -2.392   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.099  -2.424   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.896  -1.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.565  -7.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.215  -6.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.102  -7.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.849   3.911   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.849   2.371   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       4.182   1.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.516   2.371   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.850   1.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.183   2.371   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.183   3.911   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      10.851   2.371   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.517   1.601   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.517   0.061   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.182   0.061   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.849  -0.709   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.849  -2.249   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.182  -3.019   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.182  -4.559   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.516   3.911   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.486   2.371   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.152   1.601   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.181   2.371   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.515   1.601   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.515   0.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.181  -0.709   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.152   0.061   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.486  -0.709   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.181  -2.249   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.515  -3.019   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       1.515  -4.559   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      -2.820  -4.870   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -3.590  -3.537   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.121  -3.376   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.026  -4.621   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -5.747  -1.969   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -7.279  -1.808   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.906  -0.401   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.437  -0.240   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -7.000   0.845   0.000  0.00  0.00           O+0
CONECT    1    2    9   37                                                  
CONECT    2    1    3   38                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   34   39                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   16   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23   31                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   14                                                            
CONECT   27   28                                                            
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   12   29   31                                                  
CONECT   31   22   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   28   32   34                                                  
CONECT   34    5   33                                                       
CONECT   35   36                                                            
CONECT   36   23   35   37                                                  
CONECT   37    1   36                                                       
CONECT   38    2   39                                                       
CONECT   39    5   38   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

COMPND    HMDB0039640
HETATM    1  C1  UNL     1      -3.196   3.722   0.614  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.931   2.822   1.762  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.336   1.455   1.350  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.149   0.698   2.669  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.071   1.720   0.867  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.014   1.010   0.384  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.474  -0.242   0.733  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.579  -0.736   0.078  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.216   0.058  -0.913  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.783  -0.522  -1.589  1.00  0.00           S  
HETATM   11  O2  UNL     1       3.653  -0.443  -3.129  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.948   0.837  -1.186  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.975   1.144   0.257  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.373  -0.017   0.979  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.962   2.206   0.613  1.00  0.00           C  
HETATM   16  C12 UNL     1       7.408   1.892   0.428  1.00  0.00           C  
HETATM   17  N1  UNL     1       7.802   1.574  -0.898  1.00  0.00           N  
HETATM   18  C13 UNL     1       7.862   0.874   1.420  1.00  0.00           C  
HETATM   19  O4  UNL     1       7.593   1.106   2.651  1.00  0.00           O  
HETATM   20  O5  UNL     1       8.529  -0.263   1.058  1.00  0.00           O  
HETATM   21  C14 UNL     1       1.801   1.304  -1.286  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.672   1.775  -0.611  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.277   3.043  -1.012  1.00  0.00           O  
HETATM   24  C16 UNL     1       2.197  -2.071   0.085  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.837  -2.405  -1.146  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.328  -3.275   0.333  1.00  0.00           C  
HETATM   27  N2  UNL     1       0.859  -3.290   1.697  1.00  0.00           N  
HETATM   28  C18 UNL     1      -0.238  -4.196   1.880  1.00  0.00           C  
HETATM   29  C19 UNL     1       0.292  -3.489  -0.694  1.00  0.00           C  
HETATM   30  O8  UNL     1       0.790  -4.140  -1.762  1.00  0.00           O  
HETATM   31  N3  UNL     1      -1.048  -3.187  -0.818  1.00  0.00           N  
HETATM   32  C20 UNL     1      -1.834  -2.036  -1.166  1.00  0.00           C  
HETATM   33  C21 UNL     1      -2.247  -2.051  -2.661  1.00  0.00           C  
HETATM   34  C22 UNL     1      -1.034  -1.971  -3.569  1.00  0.00           C  
HETATM   35  C23 UNL     1      -3.333  -1.087  -2.967  1.00  0.00           C  
HETATM   36  C24 UNL     1      -3.020  -1.776  -0.333  1.00  0.00           C  
HETATM   37  O9  UNL     1      -3.938  -2.695  -0.465  1.00  0.00           O  
HETATM   38  N4  UNL     1      -3.303  -0.744   0.548  1.00  0.00           N  
HETATM   39  C25 UNL     1      -3.234   0.681   0.463  1.00  0.00           C  
HETATM   40  C26 UNL     1      -4.631   1.187   0.492  1.00  0.00           C  
HETATM   41  O10 UNL     1      -5.088   1.693  -0.608  1.00  0.00           O  
HETATM   42  N5  UNL     1      -5.498   1.160   1.588  1.00  0.00           N  
HETATM   43  C27 UNL     1      -6.808   1.734   1.578  1.00  0.00           C  
HETATM   44  C28 UNL     1      -7.673   1.363   0.422  1.00  0.00           C  
HETATM   45  O11 UNL     1      -7.492   0.313  -0.258  1.00  0.00           O  
HETATM   46  O12 UNL     1      -8.747   2.181   0.023  1.00  0.00           O  
HETATM   47  H1  UNL     1      -4.262   4.097   0.545  1.00  0.00           H  
HETATM   48  H2  UNL     1      -2.914   3.217  -0.353  1.00  0.00           H  
HETATM   49  H3  UNL     1      -2.575   4.671   0.681  1.00  0.00           H  
HETATM   50  H4  UNL     1      -3.726   2.724   2.497  1.00  0.00           H  
HETATM   51  H5  UNL     1      -2.051   3.293   2.326  1.00  0.00           H  
HETATM   52  H6  UNL     1      -1.278   1.095   3.189  1.00  0.00           H  
HETATM   53  H7  UNL     1      -3.034   0.987   3.307  1.00  0.00           H  
HETATM   54  H8  UNL     1      -2.171  -0.382   2.555  1.00  0.00           H  
HETATM   55  H9  UNL     1      -0.044  -0.797   1.588  1.00  0.00           H  
HETATM   56  H10 UNL     1       4.536   1.721  -1.730  1.00  0.00           H  
HETATM   57  H11 UNL     1       5.957   0.525  -1.529  1.00  0.00           H  
HETATM   58  H12 UNL     1       3.992   1.458   0.671  1.00  0.00           H  
HETATM   59  H13 UNL     1       5.352  -0.778   0.365  1.00  0.00           H  
HETATM   60  H14 UNL     1       5.800   2.610   1.646  1.00  0.00           H  
HETATM   61  H15 UNL     1       5.764   3.125  -0.037  1.00  0.00           H  
HETATM   62  H16 UNL     1       7.947   2.852   0.785  1.00  0.00           H  
HETATM   63  H17 UNL     1       8.225   0.615  -0.919  1.00  0.00           H  
HETATM   64  H18 UNL     1       8.397   2.305  -1.318  1.00  0.00           H  
HETATM   65  H19 UNL     1       8.214  -1.164   1.464  1.00  0.00           H  
HETATM   66  H20 UNL     1       2.299   1.904  -2.022  1.00  0.00           H  
HETATM   67  H21 UNL     1      -0.534   3.514  -0.620  1.00  0.00           H  
HETATM   68  H22 UNL     1       3.002  -2.058   0.821  1.00  0.00           H  
HETATM   69  H23 UNL     1       2.173  -2.365  -1.888  1.00  0.00           H  
HETATM   70  H24 UNL     1       1.976  -4.210   0.268  1.00  0.00           H  
HETATM   71  H25 UNL     1       1.653  -3.658   2.267  1.00  0.00           H  
HETATM   72  H26 UNL     1      -0.228  -4.624   2.940  1.00  0.00           H  
HETATM   73  H27 UNL     1      -1.252  -3.687   1.881  1.00  0.00           H  
HETATM   74  H28 UNL     1      -0.232  -5.067   1.232  1.00  0.00           H  
HETATM   75  H29 UNL     1      -1.722  -4.052  -0.633  1.00  0.00           H  
HETATM   76  H30 UNL     1      -1.187  -1.139  -1.110  1.00  0.00           H  
HETATM   77  H31 UNL     1      -2.651  -3.103  -2.813  1.00  0.00           H  
HETATM   78  H32 UNL     1      -1.084  -0.955  -4.100  1.00  0.00           H  
HETATM   79  H33 UNL     1      -0.113  -1.910  -2.975  1.00  0.00           H  
HETATM   80  H34 UNL     1      -0.991  -2.773  -4.323  1.00  0.00           H  
HETATM   81  H35 UNL     1      -4.140  -1.139  -2.242  1.00  0.00           H  
HETATM   82  H36 UNL     1      -3.753  -1.265  -3.981  1.00  0.00           H  
HETATM   83  H37 UNL     1      -2.905  -0.043  -2.979  1.00  0.00           H  
HETATM   84  H38 UNL     1      -3.673  -1.105   1.520  1.00  0.00           H  
HETATM   85  H39 UNL     1      -2.907   0.889  -0.637  1.00  0.00           H  
HETATM   86  H40 UNL     1      -5.164   0.696   2.485  1.00  0.00           H  
HETATM   87  H41 UNL     1      -6.884   2.784   1.882  1.00  0.00           H  
HETATM   88  H42 UNL     1      -7.335   1.145   2.472  1.00  0.00           H  
HETATM   89  H43 UNL     1      -8.854   3.137   0.271  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4    5   39
CONECT    4   52   53   54
CONECT    5    6
CONECT    6    7    7   22
CONECT    7    8   55
CONECT    8    9    9   24
CONECT    9   10   21
CONECT   10   11   11   12
CONECT   12   13   56   57
CONECT   13   14   15   58
CONECT   14   59
CONECT   15   16   60   61
CONECT   16   17   18   62
CONECT   17   63   64
CONECT   18   19   19   20
CONECT   20   65
CONECT   21   22   22   66
CONECT   22   23
CONECT   23   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   29   70
CONECT   27   28   71
CONECT   28   72   73   74
CONECT   29   30   30   31
CONECT   31   32   75
CONECT   32   33   36   76
CONECT   33   34   35   77
CONECT   34   78   79   80
CONECT   35   81   82   83
CONECT   36   37   37   38
CONECT   38   39   84
CONECT   39   40   85
CONECT   40   41   41   42
CONECT   42   43   86
CONECT   43   44   87   88
CONECT   44   45   45   46
CONECT   46   89
END

HMDB0039640
     RDKit          3D
Ustiloxin A
 89 90  0  0  0  0  0  0  0  0999 V2000
   -3.1956    3.7223    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    2.8218    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    1.4553    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.6975    2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    1.7203    0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    1.0100    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -0.2425    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -0.7356    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.0576   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -0.5221   -1.5888 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.6526   -0.4429   -3.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.8369   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.1437    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.0167    0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    2.2057    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077    1.8918    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    1.5738   -0.8975 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8619    0.8735    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    1.1064    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -0.2635    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    1.3037   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    1.7754   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    3.0426   -1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -2.0713    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -2.4048   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -3.2753    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -3.2898    1.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -4.1963    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -3.4894   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -4.1400   -1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -3.1868   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -2.0357   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -2.0514   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.9713   -3.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -1.0875   -2.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201   -1.7763   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -2.6955   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -0.7442    0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    0.6807    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    1.1875    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    1.6934   -0.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983    1.1600    1.5879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    1.7344    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727    1.3633    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918    0.3128   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7468    2.1807    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    4.0966    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    3.2167   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    4.6708    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    2.7241    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    3.2933    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.0953    3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336    0.9873    3.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -0.3823    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441   -0.7973    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    1.7206   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    0.5250   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    1.4577    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -0.7784    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    2.6103    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640    3.1249   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469    2.8520    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    0.6151   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    2.3051   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136   -1.1642    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    1.9038   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    3.5136   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -2.0576    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -2.3648   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -4.2097    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -3.6579    2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -4.6236    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -3.6873    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -5.0669    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -4.0521   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -1.1389   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508   -3.1029   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.9550   -4.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -1.9102   -2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -2.7734   -4.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -1.1393   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -1.2645   -3.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -0.0429   -2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -1.1055    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    0.8893   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    0.6955    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845    2.7838    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3348    1.1452    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8540    3.1367    0.2713 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
  8 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 39  3  1  0
 22  6  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  4 52  1  0
  4 53  1  0
  4 54  1  0
  7 55  1  0
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 39 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 46 89  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-5-({4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-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(16),5,8,12,14-pentaen-13-yl}sulfinyl)-4-hydroxypentanoate	HMDB
2-Amino-5-({4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-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(16),5,8,12,14-pentaen-13-yl}sulphinyl)-4-hydroxypentanoate	HMDB
2-Amino-5-({4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-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(16),5,8,12,14-pentaen-13-yl}sulphinyl)-4-hydroxypentanoic acid	HMDB
Ustiloxin a	MeSH

Chemical Formula

C₂₈H₄₃N₅O₁₂S

Average Molecular Weight

673.732

Monoisotopic Molecular Weight

673.262892555

IUPAC Name

2-amino-5-({4-[(carboxymethyl)carbamoyl]-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-13-yl}sulfinyl)-4-hydroxypentanoic acid

Traditional Name

2-amino-5-[4-(carboxymethylcarbamoyl)-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-13-ylsulfinyl]-4-hydroxypentanoic acid

CAS Registry Number

141044-51-1

SMILES

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

InChI Identifier

InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)

InChI Key

QRLBQXQEGMBXFM-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
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aralkylamine
Benzenoid
Dicarboxylic acid or derivatives
1,3-aminoalcohol
Amino acid
Sulfoxide
Secondary carboxylic acid amide
Lactam
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Carboxylic acid
Organoheterocyclic compound
Secondary aliphatic amine
Sulfinyl compound
Ether
Secondary amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Amine
Organic nitrogen compound
Primary amine
Primary aliphatic amine
Organosulfur compound
Organooxygen compound
Organonitrogen 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: HMDB0039640)
Cytoplasm (HMDB: HMDB0039640)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039640)

Source

Exogenous

Food

Food (HMDB: HMDB0039640)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0039640)

Not Available

Nutrient (HMDB: HMDB0039640)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	195 °C	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	4.01 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.05	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	286.94 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	161.85 m³·mol⁻¹	ChemAxon
Polarizability	65.61 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]+	253.5	31661259
DarkChem	[M-H]-	240.622	31661259
DeepCCS	[M+H]+	242.327	30932474
DeepCCS	[M-H]-	240.501	30932474
DeepCCS	[M-2H]-	273.74	30932474
DeepCCS	[M+Na]+	248.228	30932474
AllCCS	[M+H]+	247.3	32859911
AllCCS	[M+H-H2O]+	246.8	32859911
AllCCS	[M+NH4]+	247.8	32859911
AllCCS	[M+Na]+	247.9	32859911
AllCCS	[M-H]-	245.1	32859911
AllCCS	[M+Na-2H]-	248.1	32859911
AllCCS	[M+HCOO]-	251.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ustiloxin A	CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CC(O)CC(N)C(O)=O	5946.0	Standard polar	33892256
Ustiloxin A	CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CC(O)CC(N)C(O)=O	4555.9	Standard non polar	33892256
Ustiloxin A	CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CC(O)CC(N)C(O)=O	5530.1	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-6100049000-b54d36fb11a038ce5b15	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ustiloxin A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	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 A 10V, Positive-QTOF	splash10-0c29-1000019000-d3c28640ac1318294538	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin A 20V, Positive-QTOF	splash10-00di-9300023000-9aadbfee69793ced3cce	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin A 40V, Positive-QTOF	splash10-00di-9505300000-1c97a0136750a5ddf337	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin A 10V, Negative-QTOF	splash10-022c-3233169000-2329039a0411a98743fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin A 20V, Negative-QTOF	splash10-00dl-3100292000-a8e7f3bb3b28ceeab6e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin A 40V, Negative-QTOF	splash10-00di-8942000000-fea6765fb2de2024daca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin A 10V, Positive-QTOF	splash10-00di-0200179000-249566cb41aa488dcc12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin A 20V, Positive-QTOF	splash10-0541-0100097000-79e62a3299515fea5380	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin A 40V, Positive-QTOF	splash10-000f-9500510000-ed6568adcdaf8e05858a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin A 10V, Negative-QTOF	splash10-00di-3200059000-d78c5ea9414517fa6e90	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin A 20V, Negative-QTOF	splash10-0kg6-8201961000-c24275cccf40a8602ce5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ustiloxin A 40V, Negative-QTOF	splash10-0076-9001530000-b728acafb3626cbc8bb1	2021-09-23	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

FDB019268

KNApSAcK ID

C00016646

Chemspider ID

3678075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4480102

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Ustiloxin A (HMDB0039640)

MOL for HMDB0039640 (Ustiloxin A)

3D MOL for HMDB0039640 (Ustiloxin A)

3D SDF for HMDB0039640 (Ustiloxin A)

3D-SDF for HMDB0039640 (Ustiloxin A)

PDB for HMDB0039640 (Ustiloxin A)

3D PDB for HMDB0039640 (Ustiloxin A)

SMILES for HMDB0039640 (Ustiloxin A)

INCHI for HMDB0039640 (Ustiloxin A)

Structure for HMDB0039640 (Ustiloxin A)

3D Structure for HMDB0039640 (Ustiloxin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra