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Showing NP-Card for Molassamide (NP0008915)

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Record Information
Version2.0
Created at2020-12-09 06:24:26 UTC
Updated at2021-07-15 17:01:47 UTC
NP-MRD IDNP0008915
Secondary Accession NumbersNone
Natural Product Identification
Common NameMolassamide
Provided ByNPAtlasNPAtlas Logo
Description Molassamide is found in Dichothrix. Molassamide was first documented in 2010 (PMID: 20020755). Based on a literature review very few articles have been published on (2S,3R)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-3-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}butanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008915 (Molassamide)


  Mrv1652307012120293D          

135138  0  0  0  0            999 V2000
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 64131  1  0  0  0  0
 64132  1  0  0  0  0
 65133  1  1  0  0  0
 66134  1  0  0  0  0
 67135  1  0  0  0  0
M  END
Download

3D MOL for NP0008915 (Molassamide)

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
    2.9135    5.3955    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    5.2946    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    4.3127    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    3.3695    1.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    1.9577    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7381    1.0749    0.5434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1682    1.2969    0.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    1.0128   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.5155   -1.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
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 67135  1  0
M  END
Download

3D SDF for NP0008915 (Molassamide)


  Mrv1652307012120293D          

135138  0  0  0  0            999 V2000
    2.9135    5.3955    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    5.2946    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    4.3127    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    3.3695    1.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    1.9577    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    1.3966    2.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.0749    0.5434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1682    1.2969    0.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    1.0128   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.5155   -1.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    1.2931   -0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3307    0.2796   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600   -0.2336   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351    0.1933    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984   -1.2657   -0.8720 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4473   -2.5032   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285   -1.6067   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7377   -1.5383   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([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])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H66N8O13/c1-9-14-36(59)49-26(5)41(61)53-39(27(6)57)44(64)54-40-28(7)69-48(68)38(25(3)4)52-43(63)34(23-30-17-19-31(58)20-18-30)55(8)47(67)35(24-29-15-12-11-13-16-29)56-37(60)22-21-33(46(56)66)51-42(62)32(10-2)50-45(40)65/h10-13,15-20,25-28,33-35,37-40,57-58,60H,9,14,21-24H2,1-8H3,(H,49,59)(H,50,65)(H,51,62)(H,52,63)(H,53,61)(H,54,64)/b32-10-/t26-,27+,28+,33-,34-,35-,37+,38-,39-,40-/m0/s1

> <INCHI_KEY>
KXSGCAPYMUMVSH-VFYPFKDGSA-N

> <FORMULA>
C48H66N8O13

> <MOLECULAR_WEIGHT>
963.099

> <EXACT_MASS>
962.474934217

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
100.8294577557436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-butanamidopropanamido]-3-hydroxybutanamide

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
0.175861939999998

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.377155695947431

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.497719302144569

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623782272355763

> <JCHEM_POLAR_SURFACE_AREA>
302.2099999999999

> <JCHEM_REFRACTIVITY>
248.71670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-butanamidopropanamido]-3-hydroxybutanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008915 (Molassamide)

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
    2.9135    5.3955    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    5.2946    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    4.3127    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    3.3695    1.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    1.9577    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    1.3966    2.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.0749    0.5434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1682    1.2969    0.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    1.0128   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.5155   -1.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    1.2931   -0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3307    0.2796   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600   -0.2336   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351    0.1933    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984   -1.2657   -0.8720 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4473   -2.5032   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285   -1.6067   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7377   -1.5383   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365   -1.1971   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9015   -1.8746    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2151   -1.7630   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4809   -0.3954   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    2.6606   -0.8959 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3865    2.6501   -2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    3.5649   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -0.3775    1.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1241   -0.3777    2.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.7941    1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -1.7862    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8249   -2.8136    0.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8296   -2.1043   -1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008915 (Molassamide)

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       2.914   5.396   1.551  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.876   5.295   0.504  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.935   4.313   0.452  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.034   3.369   1.510  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.950   1.958   1.418  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.091   1.397   2.187  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.738   1.075   0.543  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.168   1.297   0.603  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.060   1.013  -0.429  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.646   0.516  -1.498  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.498   1.293  -0.272  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.331   0.280  -0.912  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.460  -0.234  -0.230  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.735   0.193   0.912  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.298  -1.266  -0.872  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.447  -2.503  -1.111  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.428  -1.607  -0.012  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.738  -1.538  -0.525  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.937  -1.197  -1.699  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.902  -1.875   0.338  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.215  -1.763  -0.402  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.481  -0.395  -0.938  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.756   2.661  -0.896  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.386   2.650  -2.349  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.920   3.565  -0.239  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.588  -0.378   1.099  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.124  -0.378   2.527  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.312  -0.794   1.025  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.531  -1.786   1.256  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.172  -1.966   2.390  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.825  -2.814   0.189  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.606  -2.313  -1.182  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.400  -1.093  -1.579  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.830  -2.104  -1.590  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.057  -3.493   0.455  0.00  0.00           N+0
HETATM   36  C   UNK     0      -3.360  -3.201   0.053  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.947  -4.126  -0.622  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.125  -1.935   0.334  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.946  -2.104   1.584  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.924  -3.187   1.556  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.208  -2.939   1.131  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.174  -3.939   1.087  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.841  -5.216   1.479  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.784  -6.240   1.447  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.536  -5.450   1.906  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.573  -4.474   1.955  0.00  0.00           C+0
HETATM   47  N   UNK     0      -4.809  -1.424  -0.810  0.00  0.00           N+0
HETATM   48  C   UNK     0      -5.328  -2.393  -1.813  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.013  -0.059  -1.119  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.887   0.178  -2.405  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.319   1.106  -0.350  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.668   1.658  -0.847  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.787   0.741  -0.723  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.143  -0.119  -1.721  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.233  -0.973  -1.627  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.987  -0.956  -0.484  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.660  -0.107   0.539  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.562   0.747   0.432  0.00  0.00           C+0
HETATM   59  N   UNK     0      -4.442   2.265  -0.392  0.00  0.00           N+0
HETATM   60  C   UNK     0      -3.270   2.552  -1.075  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.894   2.661  -2.258  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.082   2.818  -0.137  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.614   2.928   1.273  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.741   3.897   1.299  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.931   3.349   0.534  0.00  0.00           C+0
HETATM   66  O   UNK     0      -5.541   4.378  -0.193  0.00  0.00           O+0
HETATM   67  N   UNK     0      -1.413   4.011  -0.598  0.00  0.00           N+0
HETATM   68  C   UNK     0      -0.048   4.324  -0.625  0.00  0.00           C+0
HETATM   69  O   UNK     0       0.460   4.688  -1.772  0.00  0.00           O+0
HETATM   70  H   UNK     0       3.104   4.414   2.041  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.605   6.181   2.262  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.868   5.757   1.068  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.891   6.064  -0.254  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.196   3.817   2.487  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.316   1.034  -0.459  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.528   1.701   1.501  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.844   1.381   0.777  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.106  -0.071  -1.853  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.655  -0.913  -1.834  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.114  -3.274  -1.533  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.679  -2.253  -1.845  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.929  -2.827  -0.177  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.274  -1.901   0.975  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.797  -2.907   0.700  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.947  -1.184   1.218  0.00  0.00           H+0
HETATM   86  H   UNK     0      14.003  -2.007   0.360  0.00  0.00           H+0
HETATM   87  H   UNK     0      13.325  -2.532  -1.188  0.00  0.00           H+0
HETATM   88  H   UNK     0      13.737  -0.435  -2.030  0.00  0.00           H+0
HETATM   89  H   UNK     0      12.605   0.284  -0.772  0.00  0.00           H+0
HETATM   90  H   UNK     0      14.345   0.053  -0.425  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.830   2.942  -0.791  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.830   3.568  -2.809  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.283   2.771  -2.488  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.776   1.728  -2.807  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.169   3.819  -0.825  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.340  -0.944   0.518  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.311  -0.772   3.168  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.987  -1.061   2.654  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.354   0.656   2.865  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.044  -3.555   0.360  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.969  -3.168  -1.875  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.585  -0.384  -0.775  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.882  -0.578  -2.451  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.362  -1.430  -2.009  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.106  -1.036  -1.653  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.543  -2.648  -0.932  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.032  -2.527  -2.619  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.938  -4.386   1.073  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.323  -1.189   0.630  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.193  -2.381   2.387  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.343  -1.138   1.888  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.509  -1.957   0.814  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.190  -3.756   0.753  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.370  -6.431   2.260  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.239  -6.453   2.225  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.565  -4.658   2.289  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.417  -2.733  -2.363  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.949  -1.908  -2.587  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.910  -3.190  -1.383  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.528   0.858   0.718  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.494   1.962  -1.903  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.849   2.613  -0.301  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.585  -0.169  -2.646  0.00  0.00           H+0
HETATM  124  H   UNK     0      -9.514  -1.649  -2.417  0.00  0.00           H+0
HETATM  125  H   UNK     0     -10.857  -1.597  -0.342  0.00  0.00           H+0
HETATM  126  H   UNK     0     -10.253  -0.097   1.430  0.00  0.00           H+0
HETATM  127  H   UNK     0      -8.317   1.403   1.240  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.426   1.921  -0.156  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.969   1.937   1.578  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.762   3.284   1.908  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.983   4.103   2.375  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.444   4.905   0.889  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.648   2.996   1.267  0.00  0.00           H+0
HETATM  134  H   UNK     0      -4.884   4.974  -0.635  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.096   4.741  -0.986  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3   73                                                  
CONECT    3    2    4   68                                                  
CONECT    4    3    5   74                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   26   75                                             
CONECT    8    7    9   76                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   23   77                                             
CONECT   12   11   13   78                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   79                                             
CONECT   16   15   80   81   82                                             
CONECT   17   15   18   83                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   84   85                                             
CONECT   21   20   22   86   87                                             
CONECT   22   21   88   89   90                                             
CONECT   23   11   24   25   91                                             
CONECT   24   23   92   93   94                                             
CONECT   25   23   95                                                       
CONECT   26    7   27   28   96                                             
CONECT   27   26   97   98   99                                             
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35  100                                             
CONECT   32   31   33   34  101                                             
CONECT   33   32  102  103  104                                             
CONECT   34   32  105  106  107                                             
CONECT   35   31   36  108                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   47  109                                             
CONECT   39   38   40  110  111                                             
CONECT   40   39   41   46                                                  
CONECT   41   40   42  112                                                  
CONECT   42   41   43  113                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43  114                                                       
CONECT   45   43   46  115                                                  
CONECT   46   45   40  116                                                  
CONECT   47   38   48   49                                                  
CONECT   48   47  117  118  119                                             
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   59  120                                             
CONECT   52   51   53  121  122                                             
CONECT   53   52   54   58                                                  
CONECT   54   53   55  123                                                  
CONECT   55   54   56  124                                                  
CONECT   56   55   57  125                                                  
CONECT   57   56   58  126                                                  
CONECT   58   57   53  127                                                  
CONECT   59   51   60   65                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   67  128                                             
CONECT   63   62   64  129  130                                             
CONECT   64   63   65  131  132                                             
CONECT   65   64   66   59  133                                             
CONECT   66   65  134                                                       
CONECT   67   62   68  135                                                  
CONECT   68   67   69    3                                                  
CONECT   69   68                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    2                                                            
CONECT   74    4                                                            
CONECT   75    7                                                            
CONECT   76    8                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   20                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   24                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   27                                                            
CONECT   98   27                                                            
CONECT   99   27                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   33                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   34                                                            
CONECT  107   34                                                            
CONECT  108   35                                                            
CONECT  109   38                                                            
CONECT  110   39                                                            
CONECT  111   39                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   54                                                            
CONECT  124   55                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   62                                                            
CONECT  129   63                                                            
CONECT  130   63                                                            
CONECT  131   64                                                            
CONECT  132   64                                                            
CONECT  133   65                                                            
CONECT  134   66                                                            
CONECT  135   67                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  276    0
END
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3D PDB for NP0008915 (Molassamide)

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SMILES for NP0008915 (Molassamide)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([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])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
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INCHI for NP0008915 (Molassamide)
InChI=1S/C48H66N8O13/c1-9-14-36(59)49-26(5)41(61)53-39(27(6)57)44(64)54-40-28(7)69-48(68)38(25(3)4)52-43(63)34(23-30-17-19-31(58)20-18-30)55(8)47(67)35(24-29-15-12-11-13-16-29)56-37(60)22-21-33(46(56)66)51-42(62)32(10-2)50-45(40)65/h10-13,15-20,25-28,33-35,37-40,57-58,60H,9,14,21-24H2,1-8H3,(H,49,59)(H,50,65)(H,51,62)(H,52,63)(H,53,61)(H,54,64)/b32-10-/t26-,27+,28+,33-,34-,35-,37+,38-,39-,40-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S,3R)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-Benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}butanimidateGenerator
Chemical FormulaC48H66N8O13
Average Mass963.0990 Da
Monoisotopic Mass962.47493 Da
IUPAC Name(2S,3R)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-butanamidopropanamido]-3-hydroxybutanamide
Traditional Name(2S,3R)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S)-2-butanamidopropanamido]-3-hydroxybutanamide
CAS Registry NumberNot Available
SMILES
CCCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)\C(NC1=O)=C\C)C2=O)C(C)C
InChI Identifier
InChI=1S/C48H66N8O13/c1-9-14-36(59)49-26(5)41(61)53-39(27(6)57)44(64)54-40-28(7)69-48(68)38(25(3)4)52-43(63)34(23-30-17-19-31(58)20-18-30)55(8)47(67)35(24-29-15-12-11-13-16-29)56-37(60)22-21-33(46(56)66)51-42(62)32(10-2)50-45(40)65/h10-13,15-20,25-28,33-35,37-40,57-58,60H,9,14,21-24H2,1-8H3,(H,49,59)(H,50,65)(H,51,62)(H,52,63)(H,53,61)(H,54,64)/b32-10-/t26-,27+,28+,33-,34-,35-,37+,38-,39-,40-/m0/s1
InChI KeyKXSGCAPYMUMVSH-VFYPFKDGSA-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
DichothrixNPAtlas
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
logP2.27ALOGPS
logP0.18ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area302.21 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity248.72 m³·mol⁻¹ChemAxon
Polarizability100.83 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027361  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24662743  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45379965  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Gunasekera SP, Miller MW, Kwan JC, Luesch H, Paul VJ: Molassamide, a depsipeptide serine protease inhibitor from the marine cyanobacterium Dichothrix utahensis. J Nat Prod. 2010 Mar 26;73(3):459-62. doi: 10.1021/np900603f. [PubMed:20020755  ]