Np mrd loader

Showing NP-Card for 19-O-deMe-scytophycin C (NP0009740)

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Record Information
Version2.0
Created at2021-01-05 19:18:44 UTC
Updated at2021-07-15 17:04:07 UTC
NP-MRD IDNP0009740
Secondary Accession NumbersNone
Natural Product Identification
Common Name19-O-deMe-scytophycin C
Provided ByNPAtlasNPAtlas Logo
Description 19-O-deMe-scytophycin C is found in Scytonema sp.
Structure
Data?1621576128
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009740 (19-O-deMe-scytophycin C)


  Mrv1652307012120343D          

129130  0  0  0  0            999 V2000
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   -8.3911    3.1578    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0009740 (19-O-deMe-scytophycin C)

     RDKit          3D

129130  0  0  0  0  0  0  0  0999 V2000
   -8.8593   -1.8325    1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6733   -1.1116    1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9663   -1.2037    0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7559    0.0624   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0075    1.3361    0.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4217    1.8422    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3911    3.1578    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0009740 (19-O-deMe-scytophycin C)


  Mrv1652307012120343D          

129130  0  0  0  0            999 V2000
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    9.0938    2.8245    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9348    3.9788    0.1441 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867    4.6923    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6040    4.3998   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4551    3.7580   -2.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630   -2.0538   -1.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3683   -3.4875   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -2.0823   -0.2569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7751   -3.0932    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -2.1944   -1.1047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2613   -2.7685   -0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2739   -2.9962   -1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4486   -4.3672   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575   -1.9896    0.8809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8389   -2.9816    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    2.3304   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4049   -1.7473    2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5930   -2.9042    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5595   -1.4676    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5795   -1.8837    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3318    0.1036   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588    0.0928   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832    1.3494    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6710    2.0613   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1496    1.2110    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2615    3.7545    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0606    4.1899    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720    4.3263    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    3.2923    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    1.9001    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    4.3567    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    5.5095    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198    3.4021    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    2.1504    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    1.2144   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    0.7753   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    2.4728   -3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    1.2055   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    2.9009   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    2.5964   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -2.3348    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -2.7470   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    0.1716   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -0.7376   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -1.2862   -3.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.2283    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -3.9763   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -2.6152   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -3.9566   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -4.0505   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -2.9319   -3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.4567   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828   -1.3688   -2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.3488   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    0.6919   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410   -1.6311   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454   -2.6820    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3213   -1.9872    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241   -1.1934    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    0.5854   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3443   -1.0050   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861   -1.3173   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3487    0.3420   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    0.7162    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615    1.1287    2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    2.7104    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    2.2066    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6163    3.0224    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9769    2.3054   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    4.0799    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6960    5.6287    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243    5.0690    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2348    5.2605   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1965   -4.5967   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8863   -1.2342    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256   -3.8973    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652   -3.2662    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55129  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009740

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H73NO11/c1-27-15-18-34(47)23-35-13-12-14-36(55-35)24-39(52-9)32(6)40(53-10)25-38(49)31(5)44(56-41(50)20-16-27)33(7)42(51)28(2)17-19-37(48)30(4)43(54-11)29(3)21-22-45(8)26-46/h12-13,15-16,20-22,26,28-36,38-40,42-44,47,49,51H,14,17-19,23-25H2,1-11H3/b20-16-,22-21+,27-15-/t28-,29+,30-,31-,32+,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-/m0/s1

> <INCHI_KEY>
MVOGRRKBWLHPTF-MVCSIQRVSA-N

> <FORMULA>
C44H73NO11

> <MOLECULAR_WEIGHT>
792.064

> <EXACT_MASS>
791.518362175

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
89.87139208088418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12Z,14Z,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.264422023999998

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.838969721085114

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.324254597543849

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750413152368358

> <JCHEM_POLAR_SURFACE_AREA>
161.28999999999996

> <JCHEM_REFRACTIVITY>
220.95290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12Z,14Z,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009740 (19-O-deMe-scytophycin C)

     RDKit          3D

129130  0  0  0  0  0  0  0  0999 V2000
   -8.8593   -1.8325    1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6733   -1.1116    1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9663   -1.2037    0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7559    0.0624   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0075    1.3361    0.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4217    1.8422    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3911    3.1578    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2043    3.6222    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9923    3.3819    0.8681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7849    2.9977    1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    3.7465    1.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0971    4.6138    2.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120    2.7919    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    1.9112   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    1.9346   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0009740 (19-O-deMe-scytophycin C)

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      -8.859  -1.833   1.864  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.673  -1.112   1.865  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.966  -1.204   0.693  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.756   0.062  -0.043  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.008   1.336   0.678  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.422   1.842   0.641  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.391   3.158   1.346  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.204   3.622   1.716  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.992   3.382   0.868  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.785   2.998   1.677  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.574   3.747   1.215  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.097   4.614   2.210  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.412   2.792   0.905  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.702   1.911  -0.244  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.007   1.935  -1.369  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.660   1.581  -2.674  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.607   2.316  -1.350  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.142   1.960  -0.334  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.109   0.784   0.522  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.247   1.025   1.747  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.621  -0.388   0.173  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.396  -1.546  -0.456  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.814  -1.748  -1.315  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.932  -0.807  -2.456  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.023  -2.021  -0.510  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.731  -3.198   0.238  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.299  -2.233  -1.174  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.402  -3.345  -2.161  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.071  -1.041  -1.656  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.453  -0.084  -0.532  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.288  -0.795   0.485  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.649  -1.241   1.456  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.708  -0.982   0.395  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.234  -1.760   1.588  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.579   0.262   0.160  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.877  -0.352   0.075  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.317  -0.532  -1.195  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.552   1.233   1.262  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.189   1.792   1.584  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.452   2.409   1.152  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.094   2.825   0.095  0.00  0.00           C+0
HETATM   42  N   UNK     0       9.935   3.979   0.144  0.00  0.00           N+0
HETATM   43  C   UNK     0      10.087   4.692   1.386  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.604   4.400  -1.021  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.455   3.758  -2.093  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.663  -2.054  -1.170  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.368  -3.487  -1.563  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.847  -2.082  -0.257  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.775  -3.093   0.691  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.097  -2.194  -1.105  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.261  -2.769  -0.321  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.274  -2.996  -1.217  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.449  -4.367  -1.379  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.657  -1.990   0.881  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.839  -2.982   2.038  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.253   2.330  -0.003  0.00  0.00           O+0
HETATM   57  H   UNK     0      -9.405  -1.747   2.825  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.593  -2.904   1.760  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.559  -1.468   1.085  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.580  -1.884   0.018  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.332   0.104  -1.010  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.659   0.093  -0.321  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.583   1.349   1.715  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.671   2.061  -0.420  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.150   1.211   1.153  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.261   3.755   1.574  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.061   4.190   2.638  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.772   4.326   0.355  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.993   3.292   2.730  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.625   1.900   1.706  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.765   4.357   0.325  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.558   5.510   2.168  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.520   3.402   0.797  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.267   2.150   1.824  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.529   1.214  -0.153  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.096   0.775  -3.182  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.693   2.473  -3.338  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.679   1.206  -2.494  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.176   2.901  -2.184  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.015   2.596  -0.125  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.294  -2.335   0.366  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.595  -2.747  -1.831  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.368   0.172  -2.244  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.079  -0.738  -2.926  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.553  -1.286  -3.244  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.138  -1.228   0.260  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.174  -3.976  -0.180  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.991  -2.615  -0.313  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.327  -3.957  -2.079  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.567  -4.051  -2.166  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.434  -2.932  -3.215  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.630  -0.457  -2.452  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.083  -1.369  -2.069  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.562   0.349  -0.088  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.063   0.692  -0.994  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.941  -1.631  -0.499  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.645  -2.682   1.669  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.321  -1.987   1.474  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.124  -1.193   2.528  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.319   0.585  -0.838  0.00  0.00           H+0
HETATM  101  H   UNK     0      10.344  -1.005  -1.116  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.686  -1.317  -1.699  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.349   0.342  -1.825  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.854   0.716   2.251  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.561   1.129   2.193  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.394   2.710   2.239  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.646   2.207   0.722  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.616   3.022   2.061  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.977   2.305  -0.833  0.00  0.00           H+0
HETATM  110  H   UNK     0      10.620   4.080   2.173  0.00  0.00           H+0
HETATM  111  H   UNK     0      10.696   5.629   1.227  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.124   5.069   1.808  0.00  0.00           H+0
HETATM  113  H   UNK     0      11.235   5.261  -0.996  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.845  -1.479  -2.089  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.306  -4.071  -1.466  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.669  -3.969  -0.834  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.050  -3.603  -2.620  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.882  -1.089   0.265  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.716  -2.693   1.605  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.316  -1.288  -1.664  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.909  -2.975  -1.906  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.879  -3.774   0.023  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.507  -4.852  -1.761  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.197  -4.597  -2.188  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.712  -4.896  -0.447  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.886  -1.234   1.140  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.326  -3.897   1.697  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.865  -3.266   2.484  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.397  -2.452   2.838  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   54   60                                             
CONECT    4    3    5   61   62                                             
CONECT    5    4    6   56   63                                             
CONECT    6    5    7   64   65                                             
CONECT    7    6    8   66                                                  
CONECT    8    7    9   67                                                  
CONECT    9    8   10   56   68                                             
CONECT   10    9   11   69   70                                             
CONECT   11   10   12   13   71                                             
CONECT   12   11   72                                                       
CONECT   13   11   14   73   74                                             
CONECT   14   13   15   75                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   76   77   78                                             
CONECT   17   15   18   79                                                  
CONECT   18   17   19   80                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   46   81                                             
CONECT   23   22   24   25   82                                             
CONECT   24   23   83   84   85                                             
CONECT   25   23   26   27   86                                             
CONECT   26   25   87                                                       
CONECT   27   25   28   29   88                                             
CONECT   28   27   89   90   91                                             
CONECT   29   27   30   92   93                                             
CONECT   30   29   31   94   95                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   96                                             
CONECT   34   33   97   98   99                                             
CONECT   35   33   36   38  100                                             
CONECT   36   35   37                                                       
CONECT   37   36  101  102  103                                             
CONECT   38   35   39   40  104                                             
CONECT   39   38  105  106  107                                             
CONECT   40   38   41  108                                                  
CONECT   41   40   42  109                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  110  111  112                                             
CONECT   44   42   45  113                                                  
CONECT   45   44                                                            
CONECT   46   22   47   48  114                                             
CONECT   47   46  115  116  117                                             
CONECT   48   46   49   50  118                                             
CONECT   49   48  119                                                       
CONECT   50   48   51  120  121                                             
CONECT   51   50   52   54  122                                             
CONECT   52   51   53                                                       
CONECT   53   52  123  124  125                                             
CONECT   54   51   55    3  126                                             
CONECT   55   54  127  128  129                                             
CONECT   56    9    5                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   55                                                            
CONECT  129   55                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  260    0
END
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3D PDB for NP0009740 (19-O-deMe-scytophycin C)

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SMILES for NP0009740 (19-O-deMe-scytophycin C)
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])N(C([H])=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H])/C([H])([H])[H]
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INCHI for NP0009740 (19-O-deMe-scytophycin C)
InChI=1S/C44H73NO11/c1-27-15-18-34(47)23-35-13-12-14-36(55-35)24-39(52-9)32(6)40(53-10)25-38(49)31(5)44(56-41(50)20-16-27)33(7)42(51)28(2)17-19-37(48)30(4)43(54-11)29(3)21-22-45(8)26-46/h12-13,15-16,20-22,26,28-36,38-40,42-44,47,49,51H,14,17-19,23-25H2,1-11H3/b20-16-,22-21+,27-15-/t28-,29+,30-,31-,32+,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H73NO11
Average Mass792.0640 Da
Monoisotopic Mass791.51836 Da
IUPAC NameN-[(1E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12Z,14Z,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide
Traditional NameN-[(1E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12Z,14Z,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide
CAS Registry NumberNot Available
SMILES
CO[C@H]([C@H](C)\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/C(/C)=C\C[C@H](O)C[C@H]2O[C@@H](CC=C2)C[C@H](OC)[C@@H](C)[C@H](C[C@@H](O)[C@@H]1C)OC
InChI Identifier
InChI=1S/C44H73NO11/c1-27-15-18-34(47)23-35-13-12-14-36(55-35)24-39(52-9)32(6)40(53-10)25-38(49)31(5)44(56-41(50)20-16-27)33(7)42(51)28(2)17-19-37(48)30(4)43(54-11)29(3)21-22-45(8)26-46/h12-13,15-16,20-22,26,28-36,38-40,42-44,47,49,51H,14,17-19,23-25H2,1-11H3/b20-16-,22-21+,27-15-/t28-,29+,30-,31-,32+,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-/m0/s1
InChI KeyMVOGRRKBWLHPTF-MVCSIQRVSA-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
Scytonema sp.NPAtlas
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
logP4.2ALOGPS
logP4.26ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)14.32ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area161.29 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity220.95 m³·mol⁻¹ChemAxon
Polarizability89.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028653  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID57260933  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References