MiMeDB: Showing metabocard for Paenialvin A (MMDBc0021753)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 11:54:23 UTC

Update Date

2022-08-31 06:47:26 UTC

Metabolite ID

MMDBc0021753

Metabolite Identification

Common Name

Paenialvin A

Description

Paenialvin A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Paenialvin A is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152113542D          

152152  0  0  1  0            999 V2000
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   -2.1434  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152113542D          

152152  0  0  1  0            999 V2000
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 72152  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0021753

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC)[C@]([H])(N=C(O)C([H])(CC(C)C)N=C(O)C([H])(CC(C)C)N=C(O)[C@@]([H])(C)N=C(O)C([H])(CC(C)C)N=C(O)C([H])(O)CO)C(O)=N[C@]([H])(CCCNC(N)=N)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(C(C)C)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CC(C)C)C(O)=N[C@]1([H])C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CCCCN)C(=O)OC1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C90H166N22O21/c1-21-54(18)71(111-82(125)66(42-51(12)13)106-78(121)62(38-47(4)5)102-73(116)55(19)97-77(120)61(37-46(2)3)107-85(128)69(115)45-114)87(130)100-59(32-28-36-96-90(94)95)76(119)103-63(39-48(6)7)79(122)105-65(41-50(10)11)81(124)110-70(53(16)17)86(129)99-58(30-23-26-34-92)75(118)104-67(43-52(14)15)83(126)112-72-56(20)133-89(132)60(31-24-27-35-93)101-74(117)57(29-22-25-33-91)98-84(127)68(44-113)109-80(123)64(40-49(8)9)108-88(72)131/h46-72,113-115H,21-45,91-93H2,1-20H3,(H,97,120)(H,98,127)(H,99,129)(H,100,130)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H,105,122)(H,106,121)(H,107,128)(H,108,131)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54?,55-,56?,57?,58?,59-,60?,61?,62?,63?,64?,65?,66?,67?,68-,69?,70-,71+,72+/m1/s1

> <INCHI_KEY>
AAYWFUPQOIAEBF-FIFUHQDSSA-N

> <FORMULA>
C90H166N22O21

> <MOLECULAR_WEIGHT>
1892.451

> <EXACT_MASS>
1891.259790453

> <JCHEM_ACCEPTOR_COUNT>
42

> <JCHEM_ATOM_COUNT>
299

> <JCHEM_AVERAGE_POLARIZABILITY>
209.50899765642498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-N-(1-{[(9R,15S)-3,6-bis(4-aminobutyl)-5,8,11,14-tetrahydroxy-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-2-{[(2R)-2-({2-[(2-{[(2R)-5-carbamimidamido-1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({1-hydroxy-4-methyl-2-[(1,2,3-trihydroxypropylidene)amino]pentylidene}amino)propylidene]amino}-4-methylpentylidene)amino]-4-methylpentylidene}amino)-3-methylpentylidene]amino}pentylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanimidic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
9.672546786044725

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.1327229315817346

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.708696056666021

> <JCHEM_PKA_STRONGEST_BASIC>
11.864329226907927

> <JCHEM_POLAR_SURFACE_AREA>
748.3900000000006

> <JCHEM_REFRACTIVITY>
513.1728999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-N-(1-{[(9R,15S)-3,6-bis(4-aminobutyl)-5,8,11,14-tetrahydroxy-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-2-{[(2R)-2-({2-[(2-{[(2R)-5-carbamimidamido-1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({1-hydroxy-4-methyl-2-[(1,2,3-trihydroxypropylidene)amino]pentylidene}amino)propylidene]amino}-4-methylpentylidene)amino]-4-methylpentylidene}amino)-3-methylpentylidene]amino}pentylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanimidic 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       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -39.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -39.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -34.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -34.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -29.260   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668 -26.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668 -31.570   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.243 -11.256   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335 -36.960   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.000 -32.340   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001 -26.950   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.003 -36.190   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335 -38.500   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.000 -33.880   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.668 -36.190   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.334 -31.570   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -10.669 -36.960   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -4.001 -31.570   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -6.668 -34.650   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -1.334 -30.030   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -9.336 -36.190   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   91  N   UNK     0     -20.005   2.310   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0     -12.003 -22.330   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0     -24.006  -6.160   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0       5.335 -18.480   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0       6.668 -20.790   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0       4.001 -20.790   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      -5.335 -33.880   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0     -14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0     -13.337 -15.400   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      -1.334 -22.330   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0     -17.338  -5.390   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      -2.667 -32.340   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0      -4.001 -20.790   0.000  0.00  0.00           N+0
HETATM  104  N   UNK     0     -16.004 -13.860   0.000  0.00  0.00           N+0
HETATM  105  N   UNK     0      -6.668 -17.710   0.000  0.00  0.00           N+0
HETATM  106  N   UNK     0      -2.667 -29.260   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      -8.002 -36.960   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0     -13.337  -9.240   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0     -12.003  -5.390   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0      -9.336 -16.170   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0      -1.334 -25.410   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0     -16.004 -10.780   0.000  0.00  0.00           N+0
HETATM  113  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0     -12.003 -34.650   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0     -10.669 -38.500   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      -4.001 -30.030   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0     -14.670  -5.390   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0     -17.338 -16.170   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      -8.002 -33.880   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      -0.000 -29.260   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      -4.001 -17.710   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      -0.000 -27.720   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0     -18.869 -11.711   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      -9.336 -34.650   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0     -12.003 -17.710   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0       1.334 -22.330   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0     -20.203  -7.861   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0     -18.672  -9.240   0.000  0.00  0.00           O+0
HETATM  134  H   UNK     0       2.667 -26.180   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      -5.335 -30.800   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0     -17.338  -8.470   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0     -16.004  -1.540   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0     -16.004 -16.940   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      -1.334 -19.250   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0     -15.798  -6.930   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      -5.335 -35.420   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      -0.000 -30.800   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      -6.668 -19.250   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0     -14.670  -6.930   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      -6.668 -14.630   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0      -2.667 -26.180   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0     -18.672 -12.320   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0     -13.337  -6.160   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0     -10.669 -35.420   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0     -12.003 -14.630   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0       1.334 -23.870   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0     -15.234  -7.906   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   46                                                            
CONECT    3   46                                                            
CONECT    4   47                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7   48                                                            
CONECT    8   49                                                            
CONECT    9   49                                                            
CONECT   10   50                                                            
CONECT   11   50                                                            
CONECT   12   51                                                            
CONECT   13   51                                                            
CONECT   14   52                                                            
CONECT   15   52                                                            
CONECT   16   53                                                            
CONECT   17   53                                                            
CONECT   18   54                                                            
CONECT   19   55                                                            
CONECT   20   56                                                            
CONECT   21    1   54                                                       
CONECT   22   25   29                                                       
CONECT   23   26   30                                                       
CONECT   24   27   31                                                       
CONECT   25   22   33                                                       
CONECT   26   23   34                                                       
CONECT   27   24   35                                                       
CONECT   28   32   36                                                       
CONECT   29   22   57                                                       
CONECT   30   23   58                                                       
CONECT   31   24   60                                                       
CONECT   32   28   59                                                       
CONECT   33   25   91                                                       
CONECT   34   26   92                                                       
CONECT   35   27   93                                                       
CONECT   36   28   96                                                       
CONECT   37   46   61                                                       
CONECT   38   47   62                                                       
CONECT   39   48   63                                                       
CONECT   40   49   64                                                       
CONECT   41   50   65                                                       
CONECT   42   51   66                                                       
CONECT   43   52   67                                                       
CONECT   44   68  113                                                       
CONECT   45   69  114                                                       
CONECT   46    2    3   37                                                  
CONECT   47    4    5   38                                                  
CONECT   48    6    7   39                                                  
CONECT   49    8    9   40                                                  
CONECT   50   10   11   41                                                  
CONECT   51   12   13   42                                                  
CONECT   52   14   15   43                                                  
CONECT   53   16   17   70                                                  
CONECT   54   18   21   71  134                                             
CONECT   55   19   73   97  135                                             
CONECT   56   20   72  133  136                                             
CONECT   57   29   74   98  137                                             
CONECT   58   30   75   99  138                                             
CONECT   59   32   76  100  139                                             
CONECT   60   31   89  101  140                                             
CONECT   61   37   77  107  141                                             
CONECT   62   38   78  102  142                                             
CONECT   63   39   79  103  143                                             
CONECT   64   40   80  108  144                                             
CONECT   65   41   81  105  145                                             
CONECT   66   42   82  106  146                                             
CONECT   67   43   83  104  147                                             
CONECT   68   44   84  109  148                                             
CONECT   69   45   85  115  149                                             
CONECT   70   53   86  110  150                                             
CONECT   71   54   87  111  151                                             
CONECT   72   56   88  112  152                                             
CONECT   73   55  102  116                                                  
CONECT   74   57  101  117                                                  
CONECT   75   58  104  118                                                  
CONECT   76   59  103  119                                                  
CONECT   77   61   97  120                                                  
CONECT   78   62  106  121                                                  
CONECT   79   63  105  122                                                  
CONECT   80   64  109  123                                                  
CONECT   81   65  110  124                                                  
CONECT   82   66  111  125                                                  
CONECT   83   67  112  126                                                  
CONECT   84   68   98  127                                                  
CONECT   85   69  107  128                                                  
CONECT   86   70   99  129                                                  
CONECT   87   71  100  130                                                  
CONECT   88   72  108  131                                                  
CONECT   89   60  132  133                                                  
CONECT   90   94   95   96                                                  
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   90                                                            
CONECT   95   90                                                            
CONECT   96   36   90                                                       
CONECT   97   55   77                                                       
CONECT   98   57   84                                                       
CONECT   99   58   86                                                       
CONECT  100   59   87                                                       
CONECT  101   60   74                                                       
CONECT  102   62   73                                                       
CONECT  103   63   76                                                       
CONECT  104   67   75                                                       
CONECT  105   65   79                                                       
CONECT  106   66   78                                                       
CONECT  107   61   85                                                       
CONECT  108   64   88                                                       
CONECT  109   68   80                                                       
CONECT  110   70   81                                                       
CONECT  111   71   82                                                       
CONECT  112   72   83                                                       
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   69                                                            
CONECT  116   73                                                            
CONECT  117   74                                                            
CONECT  118   75                                                            
CONECT  119   76                                                            
CONECT  120   77                                                            
CONECT  121   78                                                            
CONECT  122   79                                                            
CONECT  123   80                                                            
CONECT  124   81                                                            
CONECT  125   82                                                            
CONECT  126   83                                                            
CONECT  127   84                                                            
CONECT  128   85                                                            
CONECT  129   86                                                            
CONECT  130   87                                                            
CONECT  131   88                                                            
CONECT  132   89                                                            
CONECT  133   56   89                                                       
CONECT  134   54                                                            
CONECT  135   55                                                            
CONECT  136   56                                                            
CONECT  137   57                                                            
CONECT  138   58                                                            
CONECT  139   59                                                            
CONECT  140   60                                                            
CONECT  141   61                                                            
CONECT  142   62                                                            
CONECT  143   63                                                            
CONECT  144   64                                                            
CONECT  145   65                                                            
CONECT  146   66                                                            
CONECT  147   67                                                            
CONECT  148   68                                                            
CONECT  149   69                                                            
CONECT  150   70                                                            
CONECT  151   71                                                            
CONECT  152   72                                                            
MASTER        0    0    0    0    0    0    0    0  152    0  304    0
END

Synonyms

Not Available

Molecular Formula

C₉₀H₁₆₆N₂₂O₂₁

Average Mass

1892.451

Monoisotopic Mass

1891.259790453

IUPAC Name

6-amino-N-(1-{[(9R,15S)-3,6-bis(4-aminobutyl)-5,8,11,14-tetrahydroxy-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-2-{[(2R)-2-({2-[(2-{[(2R)-5-carbamimidamido-1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({1-hydroxy-4-methyl-2-[(1,2,3-trihydroxypropylidene)amino]pentylidene}amino)propylidene]amino}-4-methylpentylidene)amino]-4-methylpentylidene}amino)-3-methylpentylidene]amino}pentylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(C)(CC)[C@]([H])(N=C(O)C([H])(CC(C)C)N=C(O)C([H])(CC(C)C)N=C(O)[C@@]([H])(C)N=C(O)C([H])(CC(C)C)N=C(O)C([H])(O)CO)C(O)=N[C@]([H])(CCCNC(N)=N)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(C(C)C)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CC(C)C)C(O)=N[C@]1([H])C(O)=NC([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CCCCN)C(=O)OC1([H])C

InChI Identifier

InChI=1S/C90H166N22O21/c1-21-54(18)71(111-82(125)66(42-51(12)13)106-78(121)62(38-47(4)5)102-73(116)55(19)97-77(120)61(37-46(2)3)107-85(128)69(115)45-114)87(130)100-59(32-28-36-96-90(94)95)76(119)103-63(39-48(6)7)79(122)105-65(41-50(10)11)81(124)110-70(53(16)17)86(129)99-58(30-23-26-34-92)75(118)104-67(43-52(14)15)83(126)112-72-56(20)133-89(132)60(31-24-27-35-93)101-74(117)57(29-22-25-33-91)98-84(127)68(44-113)109-80(123)64(40-49(8)9)108-88(72)131/h46-72,113-115H,21-45,91-93H2,1-20H3,(H,97,120)(H,98,127)(H,99,129)(H,100,130)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H,105,122)(H,106,121)(H,107,128)(H,108,131)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54?,55-,56?,57?,58?,59-,60?,61?,62?,63?,64?,65?,66?,67?,68-,69?,70-,71+,72+/m1/s1

InChI Key

AAYWFUPQOIAEBF-FIFUHQDSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Secondary alcohol
Lactone
Guanidine
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Imine
Carbonyl group
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	1.79	ALOGPS
logP	9.67	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.71	ChemAxon
pKa (Strongest Basic)	11.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	42	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	748.39 Å²	ChemAxon
Rotatable Bond Count	59	ChemAxon
Refractivity	513.17 m³·mol⁻¹	ChemAxon
Polarizability	209.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

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
Bacteria	Firmicutes	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

78445624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589552

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 Paenialvin A (MMDBc0021753)

MOL for #<Metabolite:0x00007fecd1907b88>

3D MOL for #<Metabolite:0x00007fecd1907b88>

3D SDF for #<Metabolite:0x00007fecd1907b88>

3D-SDF for #<Metabolite:0x00007fecd1907b88>

PDB for #<Metabolite:0x00007fecd1907b88>

3D PDB for #<Metabolite:0x00007fecd1907b88>

SMILES for #<Metabolite:0x00007fecd1907b88>

INCHI for #<Metabolite:0x00007fecd1907b88>

Structure for #<Metabolite:0x00007fecd1907b88>

3D Structure for #<Metabolite:0x00007fecd1907b88>