NP-MRD: Showing NP-Card for Ustiloxin B (NP0022712)

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Record Information

Version

2.0

Created at

2021-01-06 07:53:44 UTC

Updated at

2021-07-15 17:39:46 UTC

NP-MRD ID

NP0022712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ustiloxin B

Provided By

NPAtlas

Description

Ustiloxin B is found in Ustilaginoidea virens. Based on a literature review very few articles have been published on Ustiloxin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

 83 84  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    1.6511   -5.3256   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -5.2144    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -5.0946   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -2.2488    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.5943   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -3.2613   -2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -2.5979   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -3.7642   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    1.5415   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -0.0178    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769    0.3071    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8267   -0.1140    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0436   -0.9773   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1098    0.0270   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  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  6
 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
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 37  3  1  0
 22  6  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  7 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  6
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  1
 17 61  1  0
 17 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 26 68  1  1
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 32 74  1  1
 33 75  1  0
 33 76  1  0
 33 77  1  0
 36 78  1  0
 37 79  1  1
 40 80  1  0
 41 81  1  0
 41 82  1  0
 44 83  1  0
M  END


  Mrv1652307042108103D          

 83 84  0  0  0  0            999 V2000
   -3.5622    1.5288    3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    2.4024    1.9632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1218    2.0935    0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5552    3.0648   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    2.4145    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    1.6116    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.3875    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.2511    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    0.3645    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.4694   -0.4336 S   0  0  2  0  0  4  0  0  0  0  0  0
    4.0466   -0.3500    0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    0.7404   -1.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4668    0.2659   -1.9615 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9983    1.3139   -2.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   -0.1522   -0.9773 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9556    0.8692   -0.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5429    2.0320   -0.6536 N   0  0  1  0  0  0  0  0  0  0  0  0
    8.1061    0.2236    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478   -0.8114    1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842    0.7204    0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    1.5850   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    2.1971   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    3.4328   -0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -1.5938    1.3318 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7983   -1.5790    2.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -2.7794    1.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8589   -3.3683   -0.1864 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6925   -4.8037   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -2.5337    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -2.6521    2.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -2.1833    0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -1.7463   -1.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6142   -2.9326   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -0.5541   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -0.5966   -3.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.5996   -1.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    0.7008    0.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6834    0.4351   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    0.3352   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500    0.2779    0.7310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0836    0.0222    0.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5795    1.0861   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008    2.1081   -0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8635    0.9111   -1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    1.5648    3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.4654    2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    1.7505    3.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    3.4769    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    2.4824    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    3.4193   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    2.4894   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    3.9092    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -0.0138    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    0.9806   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    1.7002   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -0.5792   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    1.8273   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -1.1082   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044   -0.4405   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    1.2112    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7113    2.7316    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    1.8384   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9447    0.9627    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    2.0328   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    3.8148   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -1.8702    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.9659    3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -3.5615    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.1505   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -5.3256   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -5.2144    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -5.0946   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -2.2488    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.5943   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -3.2613   -2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -2.5979   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -3.7642   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    1.5415   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -0.0178    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769    0.3071    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8267   -0.1140    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0436   -0.9773   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1098    0.0270   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 37  3  1  0  0  0  0
 22  6  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  7 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  6  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  1  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  6  0  0  0
 25 67  1  0  0  0  0
 26 68  1  1  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  1  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  1  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 44 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022712

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[H])C2=C(C([H])=C(O[H])C(O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C2[H])[S@](=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H39N5O12S/c1-5-26(3)21(24(39)29-9-18(34)35)31-22(37)11(2)30-23(38)19(28-4)20(36)13-7-16(43-26)15(33)8-17(13)44(42)10-12(32)6-14(27)25(40)41/h7-8,11-12,14,19-21,28,32-33,36H,5-6,9-10,27H2,1-4H3,(H,29,39)(H,30,38)(H,31,37)(H,34,35)(H,40,41)/t11-,12-,14-,19-,20+,21+,26+,44+/m0/s1

> <INCHI_KEY>
BISPUFPESHDUKH-VJFFGYHASA-N

> <FORMULA>
C26H39N5O12S

> <MOLECULAR_WEIGHT>
645.68

> <EXACT_MASS>
645.23159289

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.485506589670976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)carbamoyl]-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-8.883108255254633

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.108903536535548

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.048461369606235

> <JCHEM_PKA_STRONGEST_BASIC>
8.793181863453368

> <JCHEM_POLAR_SURFACE_AREA>
286.94

> <JCHEM_REFRACTIVITY>
152.85600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-2-amino-5-[(R)-(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-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

$$$$

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
   -3.5622    1.5288    3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    2.4024    1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    2.0935    0.7224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5552    3.0648   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    2.4145    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    1.6116    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.3875    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.2511    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    0.3645    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.4694   -0.4336 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.0466   -0.3500    0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    0.7404   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    0.2659   -1.9615 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9983    1.3139   -2.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   -0.1522   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556    0.8692   -0.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.5795    1.0861   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008    2.1081   -0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8635    0.9111   -1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    1.5648    3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.4654    2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    1.7505    3.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    3.4769    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    2.4824    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    3.4193   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    2.4894   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    3.9092    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -0.0138    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    0.9806   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    1.7002   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -0.5792   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    1.8273   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -1.1082   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044   -0.4405   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    1.2112    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7113    2.7316    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    1.8384   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9447    0.9627    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3256   -1.8702    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.9659    3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -3.5615    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.1505   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -5.3256   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -5.2144    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -5.0946   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -2.2488    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.5943   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -3.2613   -2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -2.5979   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -3.7642   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    1.5415   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -0.0178    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769    0.3071    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8267   -0.1140    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0436   -0.9773   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1098    0.0270   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 10 12  1  6
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 15 16  1  0
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 16 18  1  0
 18 19  2  0
 18 20  1  0
  9 21  1  0
 21 22  2  0
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  8 24  1  0
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 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
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 37  3  1  0
 22  6  1  0
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  1 46  1  0
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 37 79  1  1
 40 80  1  0
 41 81  1  0
 41 82  1  0
 44 83  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.562   1.529   3.149  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.869   2.402   1.963  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.122   2.094   0.722  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.555   3.065  -0.346  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.717   2.414   0.959  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.604   1.612   0.759  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.311   0.388   1.329  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.853  -0.251   0.972  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.730   0.365   0.038  0.00  0.00           C+0
HETATM   10  S   UNK     0       3.278  -0.469  -0.434  0.00  0.00           S+0
HETATM   11  O   UNK     0       4.047  -0.350   0.931  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.162   0.740  -1.453  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.467   0.266  -1.962  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.998   1.314  -2.733  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.490  -0.152  -0.977  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.956   0.869  -0.002  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.543   2.032  -0.654  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.106   0.224   0.745  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.848  -0.811   1.397  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.384   0.720   0.731  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.456   1.585  -0.533  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.292   2.197  -0.167  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.069   3.433  -0.774  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.370  -1.594   1.332  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.798  -1.579   2.653  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.497  -2.779   1.105  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.859  -3.368  -0.186  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.693  -4.804  -0.185  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.951  -2.534   1.160  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.505  -2.652   2.306  0.00  0.00           O+0
HETATM   31  N   UNK     0      -1.809  -2.183   0.092  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.409  -1.746  -1.216  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.614  -2.933  -2.157  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.093  -0.554  -1.740  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.373  -0.597  -3.005  0.00  0.00           O+0
HETATM   36  N   UNK     0      -2.470   0.600  -1.054  0.00  0.00           N+0
HETATM   37  C   UNK     0      -3.265   0.701   0.168  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.683   0.435  -0.169  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.945   0.335  -1.431  0.00  0.00           O+0
HETATM   40  N   UNK     0      -5.750   0.278   0.731  0.00  0.00           N+0
HETATM   41  C   UNK     0      -7.084   0.022   0.207  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.580   1.086  -0.676  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.901   2.108  -0.942  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.864   0.911  -1.218  0.00  0.00           O+0
HETATM   45  H   UNK     0      -4.457   1.565   3.826  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.521   0.465   2.808  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.629   1.751   3.669  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.560   3.477   2.233  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.958   2.482   1.835  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.679   3.419  -0.923  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.174   2.489  -1.089  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.145   3.909   0.078  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.019  -0.014   2.136  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.531   0.981  -2.348  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.271   1.700  -0.901  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.330  -0.579  -2.678  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.258   1.827  -3.135  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.219  -1.108  -0.458  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.404  -0.441  -1.581  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.262   1.211   0.751  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.711   2.732   0.131  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.500   1.838  -1.022  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.945   0.963   1.540  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.149   2.033  -1.245  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.716   3.815  -1.428  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.326  -1.870   0.781  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.136  -1.966   3.291  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.813  -3.562   1.859  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.841  -3.151  -0.442  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.651  -5.326  -0.378  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.283  -5.214   0.754  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.007  -5.095  -1.029  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.870  -2.249   0.228  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.297  -1.594  -1.227  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.677  -3.261  -2.644  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.285  -2.598  -2.996  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.137  -3.764  -1.652  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.163   1.542  -1.455  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.987  -0.018   0.926  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.677   0.307   1.750  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.827  -0.114   1.011  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.044  -0.977  -0.311  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.110   0.027  -1.667  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48   49                                             
CONECT    3    2    4    5   37                                             
CONECT    4    3   50   51   52                                             
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8   53                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   54   55                                             
CONECT   13   12   14   15   56                                             
CONECT   14   13   57                                                       
CONECT   15   13   16   58   59                                             
CONECT   16   15   17   18   60                                             
CONECT   17   16   61   62                                                  
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   63                                                       
CONECT   21    9   22   64                                                  
CONECT   22   21   23    6                                                  
CONECT   23   22   65                                                       
CONECT   24    8   25   26   66                                             
CONECT   25   24   67                                                       
CONECT   26   24   27   29   68                                             
CONECT   27   26   28   69                                                  
CONECT   28   27   70   71   72                                             
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   73                                                  
CONECT   32   31   33   34   74                                             
CONECT   33   32   75   76   77                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   78                                                  
CONECT   37   36   38    3   79                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   80                                                  
CONECT   41   40   42   81   82                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   83                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    7                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   44                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  168    0
END

RDKit          3D

83 84  0  0  0  0  0  0  0  0999 V2000
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   -9.1098    0.0270   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4S)-2-Amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl]-4-hydroxypentanoate	Generator
(2S,4S)-2-Amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulphinyl]-4-hydroxypentanoate	Generator
(2S,4S)-2-Amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulphinyl]-4-hydroxypentanoic acid	Generator

Chemical Formula

C₂₆H₃₉N₅O₁₂S

Average Mass

645.6800 Da

Monoisotopic Mass

645.23159 Da

IUPAC Name

(2S,4S)-2-amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)carbamoyl]-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid

Traditional Name

(2S,4S)-2-amino-5-[(R)-(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-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

Not Available

SMILES

CC[C@@]1(C)OC2=C(O)C=C(C(=C2)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(O)=O)[S@](=O)C[C@@H](O)C[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C26H39N5O12S/c1-5-26(3)21(24(39)29-9-18(34)35)31-22(37)11(2)30-23(38)19(28-4)20(36)13-7-16(43-26)15(33)8-17(13)44(42)10-12(32)6-14(27)25(40)41/h7-8,11-12,14,19-21,28,32-33,36H,5-6,9-10,27H2,1-4H3,(H,29,39)(H,30,38)(H,31,37)(H,34,35)(H,40,41)/t11-,12-,14-,19-,20+,21+,26+,44+/m0/s1

InChI Key

BISPUFPESHDUKH-VJFFGYHASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ustilaginoidea virens	NPAtlas	8071121

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-1.8	ALOGPS
logP	-8.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.05	ChemAxon
pKa (Strongest Basic)	8.79	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	11	ChemAxon
Refractivity	152.86 m³·mol⁻¹	ChemAxon
Polarizability	63.49 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

External Links

NPAtlas ID

NPA017985

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016647

Chemspider ID

8502323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10326862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ustiloxin B (NP0022712)

MOL for NP0022712 (Ustiloxin B)

3D MOL for NP0022712 (Ustiloxin B)

3D SDF for NP0022712 (Ustiloxin B)

3D-SDF for NP0022712 (Ustiloxin B)

PDB for NP0022712 (Ustiloxin B)

3D PDB for NP0022712 (Ustiloxin B)

SMILES for NP0022712 (Ustiloxin B)

INCHI for NP0022712 (Ustiloxin B)

Structure for NP0022712 (Ustiloxin B)

3D Structure for NP0022712 (Ustiloxin B)