MiMeDB: Showing metabocard for Pneumocandin B2 (MMDBc0012837)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:16:49 UTC

Update Date

2022-08-31 06:35:11 UTC

Metabolite ID

MMDBc0012837

Metabolite Identification

Common Name

Pneumocandin B2

Description

(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,23,25-hexahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,23,25-hexahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106162D          

 87 90  0  0  1  0            999 V2000
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   -8.2555   -4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8266   -4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2543   -3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5398   -3.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152106162D          

 87 90  0  0  1  0            999 V2000
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   10.7676   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4308    1.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -2.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189   -3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700   -1.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -4.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -3.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738   -0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -5.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9700   -4.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -4.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -5.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899   -6.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -3.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -3.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    2.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112    0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399   -4.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -0.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -1.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348   -1.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 21 12  1  0  0  0  0
 22 20  1  0  0  0  0
 27  2  1  1  0  0  0
 27  5  1  0  0  0  0
 27 23  1  0  0  0  0
 28  3  1  1  0  0  0
 28 13  1  0  0  0  0
 28 23  1  0  0  0  0
 29  4  1  0  0  0  0
 30 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 31 19  1  0  0  0  0
 32 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 14  1  0  0  0  0
 34 24  1  0  0  0  0
 35 20  1  0  0  0  0
 36 25  1  0  0  0  0
 37 25  1  0  0  0  0
 38 15  1  0  0  0  0
 39 29  1  1  0  0  0
 40 36  1  1  0  0  0
 42 35  1  0  0  0  0
 43 30  1  0  0  0  0
 41 44  1  1  0  0  0
 44 43  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 41  1  0  0  0  0
 48 42  1  0  0  0  0
 49 39  1  0  0  0  0
 50 40  1  0  0  0  0
 51 37  2  0  0  0  0
 52 21  1  4  0  0  0
 52 48  2  0  0  0  0
 33 53  1  1  0  0  0
 53 38  2  0  0  0  0
 54 39  1  0  0  0  0
 54 45  2  0  0  0  0
 55 40  1  0  0  0  0
 55 47  2  0  0  0  0
 56 41  1  0  0  0  0
 56 46  2  0  0  0  0
 57 22  1  0  0  0  0
 57 42  1  0  0  0  0
 57 50  1  0  0  0  0
 58 26  1  0  0  0  0
 58 34  1  0  0  0  0
 58 49  1  0  0  0  0
 29 59  1  1  0  0  0
 60 31  1  0  0  0  0
 32 61  1  1  0  0  0
 35 62  1  1  0  0  0
 36 63  1  1  0  0  0
 64 37  1  0  0  0  0
 38 65  1  4  0  0  0
 43 66  1  1  0  0  0
 44 67  1  1  0  0  0
 45 68  1  4  0  0  0
 46 69  1  4  0  0  0
 47 70  1  4  0  0  0
 71 48  1  0  0  0  0
 72 49  2  0  0  0  0
 73 50  2  0  0  0  0
 27 74  1  6  0  0  0
 28 75  1  6  0  0  0
 29 76  1  1  0  0  0
 32 77  1  6  0  0  0
 33 78  1  1  0  0  0
 34 79  1  1  0  0  0
 35 80  1  6  0  0  0
 36 81  1  1  0  0  0
 39 82  1  1  0  0  0
 40 83  1  1  0  0  0
 41 84  1  1  0  0  0
 42 85  1  1  0  0  0
 43 86  1  1  0  0  0
 44 87  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012837

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(CC)C[C@]([H])(C)CCCCCCCCC(O)=N[C@]1([H])CCCN=C(O)[C@@]2([H])N(CC[C@]2([H])O)C(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]2([H])C[C@@]([H])(O)CN2C(=O)[C@@]([H])(N=C1O)[C@@]([H])(C)O)[C@]([H])(O)[C@@]([H])(O)C1=CC=C(O)C=C1)[C@]([H])(O)CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C50H80N8O15/c1-5-27(2)23-28(3)13-10-8-6-7-9-11-15-38(65)53-33-14-12-21-52-48(71)42-35(62)20-22-57(42)50(73)40(36(63)25-37(51)64)55-47(70)41(44(67)43(66)30-16-18-31(60)19-17-30)56-46(69)34-24-32(61)26-58(34)49(72)39(29(4)59)54-45(33)68/h16-19,27-29,32-36,39-44,59-63,66-67H,5-15,20-26H2,1-4H3,(H2,51,64)(H,52,71)(H,53,65)(H,54,68)(H,55,70)(H,56,69)/t27-,28+,29+,32+,33+,34-,35-,36+,39-,40-,41-,42-,43-,44-/m0/s1

> <INCHI_KEY>
CAUDURDUCQQHDE-GHMALVTLSA-N

> <FORMULA>
C50H80N8O15

> <MOLECULAR_WEIGHT>
1033.231

> <EXACT_MASS>
1032.574313908

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
108.32982160695792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,23,25-hexahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidic acid

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
-0.20309804752325814

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.8619667500813177

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2710328319769308

> <JCHEM_PKA_STRONGEST_BASIC>
12.400347754955584

> <JCHEM_POLAR_SURFACE_AREA>
389.26

> <JCHEM_REFRACTIVITY>
275.38609999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,23,25-hexahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -18.078  -7.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.410  -8.893   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.743  -8.893   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.969 -11.194   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.744  -6.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.408  -7.353   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.075  -6.583   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.742  -6.583   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.741  -7.353   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.076  -7.353   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.407  -6.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.250  -3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.409  -6.583   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.365  -5.149   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.074  -7.353   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.360  -5.928   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.161  -3.268   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.896  -5.813   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.696  -3.153   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.287   3.395   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.592  -2.112   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.654   2.686   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.077  -6.583   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.134  -8.729   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.715   1.426   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.075 -10.132   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -15.410  -7.353   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.743  -7.353   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.402 -10.631   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.492  -4.656   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.564  -4.426   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.614 -10.179   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.927  -6.583   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.916  -7.787   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.190   2.315   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.179   1.541   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.583   2.699   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.740  -6.583   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.632  -9.108   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.312   0.269   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.554  -3.613   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.879   0.937   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.957  -4.771   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.089  -3.498   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.888  -7.787   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.876  -6.583   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.211  -2.112   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.491   0.269   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.172  -9.108   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.924   0.937   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      11.914   4.086   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0       2.362  -0.778   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       0.594  -7.353   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       4.160  -8.654   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      10.441  -0.778   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      11.438  -5.149   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       6.402   1.167   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       8.643  -8.654   0.000  0.00  0.00           N+0
HETATM   59  O   UNK     0       6.606 -11.591   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      20.099  -4.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      11.482 -11.451   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.671   2.567   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.511   2.929   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      14.118   2.584   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.740  -5.043   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      13.289  -6.158   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.757  -2.111   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.840  -8.916   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      12.209  -7.353   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.644  -1.549   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       2.624   1.541   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.401 -10.631   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       8.378   2.409   0.000  0.00  0.00           O+0
HETATM   74  H   UNK     0     -16.744  -8.123   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.409  -8.123   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.198  -9.671   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.875 -11.529   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.261  -5.813   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.868  -6.658   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.725   3.783   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.848   0.154   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.861  -7.585   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.444  -1.003   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.018  -3.729   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.333  -0.534   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      14.625  -3.383   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.421  -4.886   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5    1   27                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   15                                                       
CONECT   12   14   21                                                       
CONECT   13   10   28                                                       
CONECT   14   12   33                                                       
CONECT   15   11   38                                                       
CONECT   16   18   30                                                       
CONECT   17   19   30                                                       
CONECT   18   16   31                                                       
CONECT   19   17   31                                                       
CONECT   20   22   35                                                       
CONECT   21   12   52                                                       
CONECT   22   20   57                                                       
CONECT   23   27   28                                                       
CONECT   24   32   34                                                       
CONECT   25   36   37                                                       
CONECT   26   32   58                                                       
CONECT   27    2    5   23   74                                             
CONECT   28    3   13   23   75                                             
CONECT   29    4   39   59   76                                             
CONECT   30   16   17   43                                                  
CONECT   31   18   19   60                                                  
CONECT   32   24   26   61   77                                             
CONECT   33   14   45   53   78                                             
CONECT   34   24   46   58   79                                             
CONECT   35   20   42   62   80                                             
CONECT   36   25   40   63   81                                             
CONECT   37   25   51   64                                                  
CONECT   38   15   53   65                                                  
CONECT   39   29   49   54   82                                             
CONECT   40   36   50   55   83                                             
CONECT   41   44   47   56   84                                             
CONECT   42   35   48   57   85                                             
CONECT   43   30   44   66   86                                             
CONECT   44   41   43   67   87                                             
CONECT   45   33   54   68                                                  
CONECT   46   34   56   69                                                  
CONECT   47   41   55   70                                                  
CONECT   48   42   52   71                                                  
CONECT   49   39   58   72                                                  
CONECT   50   40   57   73                                                  
CONECT   51   37                                                            
CONECT   52   21   48                                                       
CONECT   53   33   38                                                       
CONECT   54   39   45                                                       
CONECT   55   40   47                                                       
CONECT   56   41   46                                                       
CONECT   57   22   42   50                                                  
CONECT   58   26   34   49                                                  
CONECT   59   29                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   43                                                            
CONECT   67   44                                                            
CONECT   68   45                                                            
CONECT   69   46                                                            
CONECT   70   47                                                            
CONECT   71   48                                                            
CONECT   72   49                                                            
CONECT   73   50                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

Synonyms

Value	Source
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-6-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,23,25-hexahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0,]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidate	Generator

Molecular Formula

C₅₀H₈₀N₈O₁₅

Average Mass

1033.231

Monoisotopic Mass

1032.574313908

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CC)C[C@]([H])(C)CCCCCCCCC(O)=N[C@]1([H])CCCN=C(O)[C@@]2([H])N(CC[C@]2([H])O)C(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]2([H])C[C@@]([H])(O)CN2C(=O)[C@@]([H])(N=C1O)[C@@]([H])(C)O)[C@]([H])(O)[C@@]([H])(O)C1=CC=C(O)C=C1)[C@]([H])(O)CC(O)=N

InChI Identifier

InChI=1S/C50H80N8O15/c1-5-27(2)23-28(3)13-10-8-6-7-9-11-15-38(65)53-33-14-12-21-52-48(71)42-35(62)20-22-57(42)50(73)40(36(63)25-37(51)64)55-47(70)41(44(67)43(66)30-16-18-31(60)19-17-30)56-46(69)34-24-32(61)26-58(34)49(72)39(29(4)59)54-45(33)68/h16-19,27-29,32-36,39-44,59-63,66-67H,5-15,20-26H2,1-4H3,(H2,51,64)(H,52,71)(H,53,65)(H,54,68)(H,55,70)(H,56,69)/t27-,28+,29+,32+,33+,34-,35-,36+,39-,40-,41-,42-,43-,44-/m0/s1

InChI Key

CAUDURDUCQQHDE-GHMALVTLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.077 g/L	ALOGPS
logP	2.08	ALOGPS
logP	-0.2	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	12.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	389.26 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	275.39 m³·mol⁻¹	ChemAxon
Polarizability	108.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436180

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586570

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Pneumocandin B2 (MMDBc0012837)

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3D Structure for #<Metabolite:0x00007fdb47eff040>