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Showing NP-Card for Verlamelin B (NP0012695)

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Record Information
Version2.0
Created at2021-01-05 22:00:42 UTC
Updated at2021-07-15 17:12:27 UTC
NP-MRD IDNP0012695
Secondary Accession NumbersNone
Natural Product Identification
Common NameVerlamelin B
Provided ByNPAtlasNPAtlas Logo
Description Verlamelin B is found in Lecanicillium sp. HF627. Verlamelin B was first documented in 2014 (PMID: 24690913). Based on a literature review very few articles have been published on 3-[(3S,6R,9S,12S,18R,21R,26aS)-1,4,7,16,19-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-21-methyl-12-nonyl-10,22-dioxo-9-(propan-2-yl)-3H,6H,9H,10H,12H,13H,14H,15H,18H,21H,22H,24H,25H,26H,26aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16,19-hexaazacyclotetracosan-3-yl]propanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012695 (Verlamelin B)


  Mrv1652307012122003D          

131133  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0012695 (Verlamelin B)

     RDKit          3D

131133  0  0  0  0  0  0  0  0999 V2000
   11.0066    0.4020   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6539   -0.2315   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0012695 (Verlamelin B)


  Mrv1652307012122003D          

131133  0  0  0  0            999 V2000
   11.0066    0.4020   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6539   -0.2315   -0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6931    1.6517   -2.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9514    2.6666   -1.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.4326   -3.2014    1.0768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9205   -3.2880    1.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3828   -1.9877    1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510   -1.6883    2.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -1.0956    0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -0.9442   -0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1925   -0.5092   -1.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2615   -0.3775   -2.5795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6493    0.0053   -2.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0158    0.1844   -4.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4977    0.1640   -2.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -0.0151   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818   -0.6197   -2.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    1.2489   -1.2043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    1.9873   -0.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9293    2.5062    0.7658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1394    3.3157    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    2.7843    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5268    3.5058    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5259    4.8135    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7103    5.5904    0.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    5.3577    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    4.6190    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    2.9601   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    2.5638   -2.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    4.1431   -1.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    4.5127   -0.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1870    5.9164   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1141    6.2610    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    6.2111    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    3.5372    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    4.1074    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.2397    0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8152    0.0473   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    0.1374    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243    1.5154   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5286   -0.1586   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874   -1.3143   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    0.3879    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6757    1.5964   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    0.5718    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -1.0421    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -0.4064   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -0.2221   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    1.9879   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    1.6310   -3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    3.7206   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.6958   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    2.4554   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328    3.4932   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.5366    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    0.4204   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    1.0066   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -0.1720    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    0.1527    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -1.4770   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -1.3160    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -2.4784    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -2.2197    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -5.7729    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -4.3949    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -7.2177    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -6.6121    2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -6.1134    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -3.6098    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -6.5305    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -5.8176   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -6.8966   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388   -5.1943   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9065   -5.2963    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8088   -4.2294    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8067   -2.3008    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759   -3.4400    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0072    4.5073   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3021    5.4859    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    6.3199    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    7.2256    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59131  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H69N7O11/c1-5-6-7-8-9-10-11-14-31-15-12-17-37(55)47-34(26-52)41(58)46-28(4)43(60)51-24-13-16-35(51)42(59)48-32(22-23-36(45)54)39(56)49-33(25-29-18-20-30(53)21-19-29)40(57)50-38(27(2)3)44(61)62-31/h18-21,27-28,31-35,38,52-53H,5-17,22-26H2,1-4H3,(H2,45,54)(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,57)/t28-,31+,32+,33-,34-,35+,38+/m1/s1

> <INCHI_KEY>
WLEVFTWABMMUQJ-JFIQTRDHSA-N

> <FORMULA>
C44H69N7O11

> <MOLECULAR_WEIGHT>
872.074

> <EXACT_MASS>
871.50550607

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
95.44560273207146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6R,9S,12S,18R,21R,26aS)-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-21-methyl-12-nonyl-1,4,7,10,16,19,22-heptaoxo-9-(propan-2-yl)-tetracosahydro-1H-pyrrolo[2,1-l]1-oxa-4,7,10,13,16,19-hexaazacyclotetracosan-3-yl]propanamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
1.7320026209999972

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.561858420624223

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499388296806709

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844370144868458

> <JCHEM_POLAR_SURFACE_AREA>
275.66

> <JCHEM_REFRACTIVITY>
227.28420000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9S,12S,18R,21R,26aS)-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-21-methyl-12-nonyl-1,4,7,10,16,19,22-heptaoxo-octadecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16,19-hexaazacyclotetracosan-3-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0012695 (Verlamelin B)

     RDKit          3D

131133  0  0  0  0  0  0  0  0999 V2000
   11.0066    0.4020   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6539   -0.2315   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175    0.5081    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029    0.0385   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083    0.2301   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931    1.6517   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514    2.6666   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    2.5347   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0012695 (Verlamelin B)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.007   0.402  -0.378  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.654  -0.232  -0.733  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.617   0.508   0.048  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.203   0.039  -0.180  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.708   0.230  -1.589  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.693   1.652  -2.014  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.951   2.667  -1.274  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.484   2.535  -1.156  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.999   1.360  -0.382  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.485   1.260  -0.272  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.228  -0.030   0.561  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.866  -1.239  -0.026  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.366  -2.419   0.836  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.531  -3.679   0.083  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.130  -3.610  -1.040  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.057  -4.924   0.553  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.724  -5.069   1.160  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.592  -6.464   1.696  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.627  -6.651   2.650  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.319  -4.687   0.174  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.131  -4.422  -1.012  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.687  -4.576   0.341  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.655  -5.585   0.725  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.619  -5.857  -0.434  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.392  -5.123   1.919  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.861  -5.417   3.078  0.00  0.00           O+0
HETATM   27  N   UNK     0      -4.597  -4.401   1.964  0.00  0.00           N+0
HETATM   28  C   UNK     0      -5.751  -4.576   2.841  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.894  -4.397   1.830  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.433  -3.201   1.077  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.920  -3.288   1.087  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.383  -1.988   1.526  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.651  -1.688   2.749  0.00  0.00           O+0
HETATM   34  N   UNK     0      -3.643  -1.096   0.745  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.762  -0.944  -0.664  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.192  -0.509  -1.064  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.261  -0.378  -2.579  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.649   0.005  -2.995  0.00  0.00           C+0
HETATM   39  N   UNK     0      -7.016   0.184  -4.340  0.00  0.00           N+0
HETATM   40  O   UNK     0      -7.498   0.164  -2.092  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.890  -0.015  -1.378  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.482  -0.620  -2.507  0.00  0.00           O+0
HETATM   43  N   UNK     0      -2.411   1.249  -1.204  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.403   1.987  -0.504  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.929   2.506   0.766  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.139   3.316   0.768  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.358   2.784   1.221  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.527   3.506   1.255  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.526   4.814   0.828  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.710   5.590   0.854  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.350   5.358   0.377  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.160   4.619   0.344  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.729   2.960  -1.407  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.796   2.564  -2.655  0.00  0.00           O+0
HETATM   55  N   UNK     0      -0.075   4.143  -1.211  0.00  0.00           N+0
HETATM   56  C   UNK     0       1.151   4.513  -0.533  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.187   5.916  -0.030  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.114   6.261   0.966  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.505   6.211   0.668  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.624   3.537   0.467  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.856   4.107   1.636  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.840   2.240   0.396  0.00  0.00           O+0
HETATM   63  H   UNK     0      11.815   0.047  -1.028  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.237   0.137   0.691  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.924   1.515  -0.395  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.529  -0.159  -1.803  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.687  -1.314  -0.424  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.814   0.388   1.151  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.676   1.596  -0.228  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.580   0.572   0.572  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.160  -1.042   0.099  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.896  -0.406  -1.923  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.592  -0.222  -2.216  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.775   1.988  -2.057  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.383   1.631  -3.121  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.219   3.721  -1.605  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.346   2.696  -0.187  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.012   2.455  -2.184  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.033   3.493  -0.752  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.325   1.537   0.700  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.442   0.420  -0.654  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.104   1.007  -1.283  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.125  -0.172   0.502  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.539   0.153   1.586  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.514  -1.477  -1.042  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.944  -1.316   0.008  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.036  -2.478   1.753  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.358  -2.220   1.204  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.637  -5.773   0.470  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.668  -4.395   2.047  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.764  -7.218   0.910  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.325  -6.612   2.296  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.407  -6.113   2.450  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.122  -3.610   0.154  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.158  -6.531   0.913  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.660  -5.818  -0.027  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.509  -6.897  -0.804  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.439  -5.194  -1.284  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.882  -5.598   3.221  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.773  -3.821   3.629  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.907  -5.296   1.170  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.809  -4.229   2.405  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.816  -3.175   0.032  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.807  -2.301   1.612  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.576  -3.440   0.040  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.934  -0.497   1.257  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.678  -1.994  -1.108  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.340   0.558  -0.704  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.978  -1.071  -0.630  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.556   0.362  -2.981  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.091  -1.391  -3.014  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.031   1.157  -4.780  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.281  -0.612  -4.925  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.948   2.017  -1.843  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.632   1.204  -0.174  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.078   1.653   1.472  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.070   3.071   1.265  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.345   1.762   1.565  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.475   3.084   1.608  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.931   6.136   1.714  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.388   6.401   0.031  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.310   5.123  -0.036  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.516   5.032  -1.647  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.007   4.507  -1.311  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.182   6.596  -0.908  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.457   6.954   1.765  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.443   5.401   1.360  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.635   6.883   0.384  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.302   5.486   0.381  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.390   6.320   1.773  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.901   7.226   0.352  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4   68   69                                             
CONECT    4    3    5   70   71                                             
CONECT    5    4    6   72   73                                             
CONECT    6    5    7   74   75                                             
CONECT    7    6    8   76   77                                             
CONECT    8    7    9   78   79                                             
CONECT    9    8   10   80   81                                             
CONECT   10    9   11   62   82                                             
CONECT   11   10   12   83   84                                             
CONECT   12   11   13   85   86                                             
CONECT   13   12   14   87   88                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   89                                                  
CONECT   17   16   18   20   90                                             
CONECT   18   17   19   91   92                                             
CONECT   19   18   93                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   94                                                  
CONECT   23   22   24   25   95                                             
CONECT   24   23   96   97   98                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   99  100                                             
CONECT   29   28   30  101  102                                             
CONECT   30   29   31  103  104                                             
CONECT   31   30   32   27  105                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35  106                                                  
CONECT   35   34   36   41  107                                             
CONECT   36   35   37  108  109                                             
CONECT   37   36   38  110  111                                             
CONECT   38   37   39   40                                                  
CONECT   39   38  112  113                                                  
CONECT   40   38                                                            
CONECT   41   35   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  114                                                  
CONECT   44   43   45   53  115                                             
CONECT   45   44   46  116  117                                             
CONECT   46   45   47   52                                                  
CONECT   47   46   48  118                                                  
CONECT   48   47   49  119                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49  120                                                       
CONECT   51   49   52  121                                                  
CONECT   52   51   46  122                                                  
CONECT   53   44   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56  123                                                  
CONECT   56   55   57   60  124                                             
CONECT   57   56   58   59  125                                             
CONECT   58   57  126  127  128                                             
CONECT   59   57  129  130  131                                             
CONECT   60   56   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   10                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81    9                                                            
CONECT   82   10                                                            
CONECT   83   11                                                            
CONECT   84   11                                                            
CONECT   85   12                                                            
CONECT   86   12                                                            
CONECT   87   13                                                            
CONECT   88   13                                                            
CONECT   89   16                                                            
CONECT   90   17                                                            
CONECT   91   18                                                            
CONECT   92   18                                                            
CONECT   93   19                                                            
CONECT   94   22                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   24                                                            
CONECT   98   24                                                            
CONECT   99   28                                                            
CONECT  100   28                                                            
CONECT  101   29                                                            
CONECT  102   29                                                            
CONECT  103   30                                                            
CONECT  104   30                                                            
CONECT  105   31                                                            
CONECT  106   34                                                            
CONECT  107   35                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   37                                                            
CONECT  111   37                                                            
CONECT  112   39                                                            
CONECT  113   39                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   57                                                            
CONECT  126   58                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   59                                                            
CONECT  130   59                                                            
CONECT  131   59                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  266    0
END
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3D PDB for NP0012695 (Verlamelin B)

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SMILES for NP0012695 (Verlamelin B)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
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INCHI for NP0012695 (Verlamelin B)
InChI=1S/C44H69N7O11/c1-5-6-7-8-9-10-11-14-31-15-12-17-37(55)47-34(26-52)41(58)46-28(4)43(60)51-24-13-16-35(51)42(59)48-32(22-23-36(45)54)39(56)49-33(25-29-18-20-30(53)21-19-29)40(57)50-38(27(2)3)44(61)62-31/h18-21,27-28,31-35,38,52-53H,5-17,22-26H2,1-4H3,(H2,45,54)(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,57)/t28-,31+,32+,33-,34-,35+,38+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-[(3S,6R,9S,12S,18R,21R,26AS)-1,4,7,16,19-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-21-methyl-12-nonyl-10,22-dioxo-9-(propan-2-yl)-3H,6H,9H,10H,12H,13H,14H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[2,1-L]1-oxa-4,7,10,13,16,19-hexaazacyclotetracosan-3-yl]propanimidateGenerator
Chemical FormulaC44H69N7O11
Average Mass872.0740 Da
Monoisotopic Mass871.50551 Da
IUPAC Name3-[(3S,6R,9S,12S,18R,21R,26aS)-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-21-methyl-12-nonyl-1,4,7,10,16,19,22-heptaoxo-9-(propan-2-yl)-tetracosahydro-1H-pyrrolo[2,1-l]1-oxa-4,7,10,13,16,19-hexaazacyclotetracosan-3-yl]propanamide
Traditional Name3-[(3S,6R,9S,12S,18R,21R,26aS)-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-21-methyl-12-nonyl-1,4,7,10,16,19,22-heptaoxo-octadecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16,19-hexaazacyclotetracosan-3-yl]propanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCC[C@H]1CCCC(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChI Identifier
InChI=1S/C44H69N7O11/c1-5-6-7-8-9-10-11-14-31-15-12-17-37(55)47-34(26-52)41(58)46-28(4)43(60)51-24-13-16-35(51)42(59)48-32(22-23-36(45)54)39(56)49-33(25-29-18-20-30(53)21-19-29)40(57)50-38(27(2)3)44(61)62-31/h18-21,27-28,31-35,38,52-53H,5-17,22-26H2,1-4H3,(H2,45,54)(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,57)/t28-,31+,32+,33-,34-,35+,38+/m1/s1
InChI KeyWLEVFTWABMMUQJ-JFIQTRDHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lecanicillium sp. HF627NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.04ALOGPS
logP1.73ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area275.66 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity227.28 m³·mol⁻¹ChemAxon
Polarizability95.45 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA019222  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78438574  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588455  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ishidoh K, Kinoshita H, Igarashi Y, Ihara F, Nihira T: Cyclic lipodepsipeptides verlamelin A and B, isolated from entomopathogenic fungus Lecanicillium sp. J Antibiot (Tokyo). 2014 Jun;67(6):459-63. doi: 10.1038/ja.2014.22. Epub 2014 Apr 2. [PubMed:24690913  ]