MiMeDB: Showing metabocard for Paenialvin B (MMDBc0021754)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 11:54:29 UTC

Update Date

2022-08-31 06:47:26 UTC

Metabolite ID

MMDBc0021754

Metabolite Identification

Common Name

Paenialvin B

Description

Paenialvin B 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 B is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152113542D          

151151  0  0  1  0            999 V2000
    9.2881   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   15.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   15.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152113542D          

151151  0  0  1  0            999 V2000
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 72112  1  1  0  0  0
112 84  2  0  0  0  0
113 45  1  0  0  0  0
114 69  1  0  0  0  0
115 73  1  0  0  0  0
116 74  1  0  0  0  0
117 75  1  0  0  0  0
118 76  1  0  0  0  0
119 77  1  0  0  0  0
 78120  1  4  0  0  0
 79121  1  4  0  0  0
122 80  1  0  0  0  0
123 81  1  0  0  0  0
 82124  1  4  0  0  0
 83125  1  4  0  0  0
 84126  1  4  0  0  0
127 85  1  0  0  0  0
128 86  1  0  0  0  0
 87129  1  4  0  0  0
130 88  1  0  0  0  0
131 89  2  0  0  0  0
132 57  1  0  0  0  0
132 89  1  0  0  0  0
133 54  1  0  0  0  0
 55134  1  6  0  0  0
 56135  1  1  0  0  0
136 57  1  0  0  0  0
137 58  1  0  0  0  0
138 59  1  0  0  0  0
 60139  1  6  0  0  0
140 61  1  0  0  0  0
141 62  1  0  0  0  0
142 63  1  0  0  0  0
143 64  1  0  0  0  0
144 65  1  0  0  0  0
145 66  1  0  0  0  0
146 67  1  0  0  0  0
147 68  1  0  0  0  0
148 69  1  0  0  0  0
 70149  1  6  0  0  0
 71150  1  6  0  0  0
 72151  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0021754

> <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])(C)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CCCCN)C(=O)OC1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C90H166N22O20/c1-22-54(18)71(111-83(125)67(43-51(12)13)107-80(122)64(40-48(6)7)103-74(116)56(20)98-78(120)62(38-46(2)3)108-85(127)69(114)45-113)87(129)101-60(33-29-37-96-90(94)95)77(119)104-65(41-49(8)9)81(123)106-66(42-50(10)11)82(124)110-70(53(16)17)86(128)100-59(31-24-27-35-92)76(118)105-68(44-52(14)15)84(126)112-72-57(21)132-89(131)61(32-25-28-36-93)102-75(117)58(30-23-26-34-91)99-73(115)55(19)97-79(121)63(39-47(4)5)109-88(72)130/h46-72,113-114H,22-45,91-93H2,1-21H3,(H,97,121)(H,98,120)(H,99,115)(H,100,128)(H,101,129)(H,102,117)(H,103,116)(H,104,119)(H,105,118)(H,106,123)(H,107,122)(H,108,127)(H,109,130)(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>
NGHWISNXEIEDJE-GZEKDRQBSA-N

> <FORMULA>
C90H166N22O20

> <MOLECULAR_WEIGHT>
1876.452

> <EXACT_MASS>
1875.264875833

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
298

> <JCHEM_AVERAGE_POLARIZABILITY>
208.0970179783175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <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-9,16-dimethyl-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>
2.07

> <JCHEM_LOGP>
10.749264726945313

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.215394680378608

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.788755461109183

> <JCHEM_PKA_STRONGEST_BASIC>
11.864329239629203

> <JCHEM_POLAR_SURFACE_AREA>
728.1600000000005

> <JCHEM_REFRACTIVITY>
511.62919999999923

> <JCHEM_ROTATABLE_BOND_COUNT>
58

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-N-(1-{[(9R,15S)-3,6-bis(4-aminobutyl)-5,8,11,14-tetrahydroxy-9,16-dimethyl-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      17.338  19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  28.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  26.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  24.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669  29.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337  24.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.670  23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339  21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003  23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005  22.330   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.004  24.640   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335  27.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.673  10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670  23.870   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.000  26.180   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001  26.950   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337  24.640   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.340  14.630   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  26.950   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668  23.870   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.672  16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.336  28.490   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      -4.001  22.330   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667  21.560   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.672  21.560   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.002  21.560   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.668  26.950   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.669  21.560   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.673  14.630   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.000  24.640   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.001  23.870   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -9.336  26.950   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -9.336  23.870   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -6.668  28.490   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      21.339  12.320   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -1.334  23.870   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      20.005  19.250   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -5.335  24.640   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -6.668  22.330   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      25.340  22.330   0.000  0.00  0.00           C+0
HETATM   91  N   UNK     0     -17.338  23.870   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0       5.335  15.400   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0      -5.335  15.400   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      25.340  23.870   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      26.674  21.560   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      24.006  21.560   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      -8.002  29.260   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      17.338   8.470   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0     -10.669  26.180   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0       4.001  22.330   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      18.672  20.020   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      -9.336  22.330   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0      20.005  10.010   0.000  0.00  0.00           N+0
HETATM  104  N   UNK     0      16.004  21.560   0.000  0.00  0.00           N+0
HETATM  105  N   UNK     0       1.334  23.870   0.000  0.00  0.00           N+0
HETATM  106  N   UNK     0      12.003  22.330   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      22.673  13.090   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0      14.670   5.390   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0      -5.335  26.180   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0       8.002  21.560   0.000  0.00  0.00           N+0
HETATM  111  N   UNK     0      21.339  16.940   0.000  0.00  0.00           N+0
HETATM  112  N   UNK     0      -2.667  24.640   0.000  0.00  0.00           N+0
HETATM  113  O   UNK     0      10.669   7.700   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      -8.002  26.180   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      18.672  12.320   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      -8.002  24.640   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      -0.000  21.560   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      17.338  23.870   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      -5.335  29.260   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      20.005  13.090   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      14.242  20.314   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       9.336  23.870   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      20.005  14.630   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      -1.334  22.330   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      13.337   7.700   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       5.335  20.020   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      21.339  20.020   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      -6.668  23.870   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      -7.574  23.576   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      -5.335  21.560   0.000  0.00  0.00           O+0
HETATM  133  H   UNK     0      17.338  16.170   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0     -10.669  27.720   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      17.338  11.550   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0      -4.001  20.790   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0     -12.003  25.410   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.334  20.790   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      18.672  23.100   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0      -9.336  20.790   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      17.338   6.930   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      -6.668  25.410   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      22.673  11.550   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      13.337  23.100   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0       9.336  20.790   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0      22.673  16.170   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0      -1.334  25.410   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0      12.003   6.930   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0       5.335  23.100   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0      18.672  18.480   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0      -2.667  23.100   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
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   57                                                            
CONECT   22    1   54                                                       
CONECT   23   26   30                                                       
CONECT   24   27   31                                                       
CONECT   25   28   32                                                       
CONECT   26   23   34                                                       
CONECT   27   24   35                                                       
CONECT   28   25   36                                                       
CONECT   29   33   37                                                       
CONECT   30   23   58                                                       
CONECT   31   24   59                                                       
CONECT   32   25   61                                                       
CONECT   33   29   60                                                       
CONECT   34   26   91                                                       
CONECT   35   27   92                                                       
CONECT   36   28   93                                                       
CONECT   37   29   96                                                       
CONECT   38   46   62                                                       
CONECT   39   47   63                                                       
CONECT   40   48   64                                                       
CONECT   41   49   65                                                       
CONECT   42   50   66                                                       
CONECT   43   51   67                                                       
CONECT   44   52   68                                                       
CONECT   45   69  113                                                       
CONECT   46    2    3   38                                                  
CONECT   47    4    5   39                                                  
CONECT   48    6    7   40                                                  
CONECT   49    8    9   41                                                  
CONECT   50   10   11   42                                                  
CONECT   51   12   13   43                                                  
CONECT   52   14   15   44                                                  
CONECT   53   16   17   70                                                  
CONECT   54   18   22   71  133                                             
CONECT   55   19   73   97  134                                             
CONECT   56   20   74   98  135                                             
CONECT   57   21   72  132  136                                             
CONECT   58   30   75   99  137                                             
CONECT   59   31   76  100  138                                             
CONECT   60   33   77  101  139                                             
CONECT   61   32   89  102  140                                             
CONECT   62   38   78  108  141                                             
CONECT   63   39   79  109  142                                             
CONECT   64   40   80  103  143                                             
CONECT   65   41   81  104  144                                             
CONECT   66   42   82  106  145                                             
CONECT   67   43   83  107  146                                             
CONECT   68   44   84  105  147                                             
CONECT   69   45   85  114  148                                             
CONECT   70   53   86  110  149                                             
CONECT   71   54   87  111  150                                             
CONECT   72   57   88  112  151                                             
CONECT   73   55   99  115                                                  
CONECT   74   56  103  116                                                  
CONECT   75   58  102  117                                                  
CONECT   76   59  105  118                                                  
CONECT   77   60  104  119                                                  
CONECT   78   62   98  120                                                  
CONECT   79   63   97  121                                                  
CONECT   80   64  107  122                                                  
CONECT   81   65  106  123                                                  
CONECT   82   66  110  124                                                  
CONECT   83   67  111  125                                                  
CONECT   84   68  112  126                                                  
CONECT   85   69  108  127                                                  
CONECT   86   70  100  128                                                  
CONECT   87   71  101  129                                                  
CONECT   88   72  109  130                                                  
CONECT   89   61  131  132                                                  
CONECT   90   94   95   96                                                  
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   90                                                            
CONECT   95   90                                                            
CONECT   96   37   90                                                       
CONECT   97   55   79                                                       
CONECT   98   56   78                                                       
CONECT   99   58   73                                                       
CONECT  100   59   86                                                       
CONECT  101   60   87                                                       
CONECT  102   61   75                                                       
CONECT  103   64   74                                                       
CONECT  104   65   77                                                       
CONECT  105   68   76                                                       
CONECT  106   66   81                                                       
CONECT  107   67   80                                                       
CONECT  108   62   85                                                       
CONECT  109   63   88                                                       
CONECT  110   70   82                                                       
CONECT  111   71   83                                                       
CONECT  112   72   84                                                       
CONECT  113   45                                                            
CONECT  114   69                                                            
CONECT  115   73                                                            
CONECT  116   74                                                            
CONECT  117   75                                                            
CONECT  118   76                                                            
CONECT  119   77                                                            
CONECT  120   78                                                            
CONECT  121   79                                                            
CONECT  122   80                                                            
CONECT  123   81                                                            
CONECT  124   82                                                            
CONECT  125   83                                                            
CONECT  126   84                                                            
CONECT  127   85                                                            
CONECT  128   86                                                            
CONECT  129   87                                                            
CONECT  130   88                                                            
CONECT  131   89                                                            
CONECT  132   57   89                                                       
CONECT  133   54                                                            
CONECT  134   55                                                            
CONECT  135   56                                                            
CONECT  136   57                                                            
CONECT  137   58                                                            
CONECT  138   59                                                            
CONECT  139   60                                                            
CONECT  140   61                                                            
CONECT  141   62                                                            
CONECT  142   63                                                            
CONECT  143   64                                                            
CONECT  144   65                                                            
CONECT  145   66                                                            
CONECT  146   67                                                            
CONECT  147   68                                                            
CONECT  148   69                                                            
CONECT  149   70                                                            
CONECT  150   71                                                            
CONECT  151   72                                                            
MASTER        0    0    0    0    0    0    0    0  151    0  302    0
END

Synonyms

Not Available

Molecular Formula

C₉₀H₁₆₆N₂₂O₂₀

Average Mass

1876.452

Monoisotopic Mass

1875.264875833

IUPAC Name

6-amino-N-(1-{[(9R,15S)-3,6-bis(4-aminobutyl)-5,8,11,14-tetrahydroxy-9,16-dimethyl-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])(C)C(O)=NC([H])(CCCCN)C(O)=NC([H])(CCCCN)C(=O)OC1([H])C

InChI Identifier

InChI=1S/C90H166N22O20/c1-22-54(18)71(111-83(125)67(43-51(12)13)107-80(122)64(40-48(6)7)103-74(116)56(20)98-78(120)62(38-46(2)3)108-85(127)69(114)45-113)87(129)101-60(33-29-37-96-90(94)95)77(119)104-65(41-49(8)9)81(123)106-66(42-50(10)11)82(124)110-70(53(16)17)86(128)100-59(31-24-27-35-92)76(118)105-68(44-52(14)15)84(126)112-72-57(21)132-89(131)61(32-25-28-36-93)102-75(117)58(30-23-26-34-91)99-73(115)55(19)97-79(121)63(39-47(4)5)109-88(72)130/h46-72,113-114H,22-45,91-93H2,1-21H3,(H,97,121)(H,98,120)(H,99,115)(H,100,128)(H,101,129)(H,102,117)(H,103,116)(H,104,119)(H,105,118)(H,106,123)(H,107,122)(H,108,127)(H,109,130)(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

NGHWISNXEIEDJE-GZEKDRQBSA-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
1,2-diol
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	0.037 g/L	ALOGPS
logP	2.07	ALOGPS
logP	10.75	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	11.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	728.16 Å²	ChemAxon
Rotatable Bond Count	58	ChemAxon
Refractivity	511.63 m³·mol⁻¹	ChemAxon
Polarizability	208.1 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

78445625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589553

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 B (MMDBc0021754)

MOL for #<Metabolite:0x00007fecaa4bea80>

3D MOL for #<Metabolite:0x00007fecaa4bea80>

3D SDF for #<Metabolite:0x00007fecaa4bea80>

3D-SDF for #<Metabolite:0x00007fecaa4bea80>

PDB for #<Metabolite:0x00007fecaa4bea80>

3D PDB for #<Metabolite:0x00007fecaa4bea80>

SMILES for #<Metabolite:0x00007fecaa4bea80>

INCHI for #<Metabolite:0x00007fecaa4bea80>

Structure for #<Metabolite:0x00007fecaa4bea80>

3D Structure for #<Metabolite:0x00007fecaa4bea80>