NP-MRD: Showing NP-Card for Anicemycin (NP0005955)

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Record Information

Version

2.0

Created at

2020-12-09 03:03:35 UTC

Updated at

2021-07-15 16:53:26 UTC

NP-MRD ID

NP0005955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anicemycin

Provided By

NPAtlas

Description

Anicemycin is found in Streptomyces. Anicemycin was first documented in 2005 (PMID: 16060384). Based on a literature review very few articles have been published on Anicemycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119023D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012119023D          

 93 95  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])[C@]1([H])O[C@]([H])(N([H])C2=NC([H])=NC3=C2N([H])C([H])=N3)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h5,7,17-20,23,25-27,30,38-39,42-43H,3-4,6,8-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/b7-5-/t20-,23+,25+,26+,27-,30-/m0/s1

> <INCHI_KEY>
MHXSLJSEZYHPNN-TYCKKTRZSA-N

> <FORMULA>
C30H49N7O7

> <MOLECULAR_WEIGHT>
619.764

> <EXACT_MASS>
619.369346946

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.28101661999406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-N-({[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-[(7H-purin-6-yl)amino]oxan-3-yl]carbamoyl}methyl)-14-methylpentadec-9-enamide

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.2510755926666655

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.238951719614105

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.109214585261896

> <JCHEM_PKA_STRONGEST_BASIC>
3.181217752404608

> <JCHEM_POLAR_SURFACE_AREA>
214.83999999999995

> <JCHEM_REFRACTIVITY>
166.74639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-N-({[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl}methyl)-14-methylpentadec-9-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 95  0  0  0  0  0  0  0  0999 V2000
    7.9732   -0.8080   -3.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851   -0.5641   -2.3821 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4114   -0.4813   -1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    0.6505   -1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    1.8965   -2.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109    3.1241   -2.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    3.0173   -2.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    3.0702   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    3.2361   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    2.0113    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    1.9924    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.8326    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -0.4449    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -1.7156    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -2.3841    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -1.7526    2.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -0.5785    3.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.6544    3.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -2.1305    4.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -1.3816    3.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -0.7946    4.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -1.2676    2.4484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -0.5292    2.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8396    0.0263    0.6860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1840    1.3939    0.6028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8635    2.3156    1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    1.2305    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    0.2767    0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539    0.1203    0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -1.1462   -0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8845   -1.2321   -0.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5371   -0.3422   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8867    0.6254   -2.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801    1.4901   -2.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7931    1.3537   -3.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5236    0.4092   -2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8496    0.0900   -2.5454 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0121   -0.9614   -1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8093   -1.2936   -1.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8997   -0.4612   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360   -2.2144    0.6824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8191   -3.3551    0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -1.5577    2.0473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2998   -0.8517    2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805   -0.1869   -4.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7335   -1.8585   -4.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725   -0.6069   -4.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5410   -1.4730   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386   -0.2280   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7312   -1.4152   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043    0.3259   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    0.5267   -2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    0.6774   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5442    1.8009   -3.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    2.0084   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    4.0117   -2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    3.4497   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    2.8894   -3.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    2.9772   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559    3.2554    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    4.0961    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    1.1043    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510    2.0687    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    2.9399    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    1.7118   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.9513    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    1.0626    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -0.5825   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -0.3936    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -1.6793    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -2.5034    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401   -3.4878    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -2.5003    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -3.6944    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -2.9355    5.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -1.4340    5.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -1.6795    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765    0.2140    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -0.6467    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    1.6915   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    2.1875    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    2.1635    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101    0.8873    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421    0.2878   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693   -1.3080   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254   -1.9670   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574    2.2370   -3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9301   -1.4633   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6097   -2.0641   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -2.4964    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -4.1820    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -2.2751    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600   -0.7248    3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 30 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 23  1  0
 40 32  1  0
 40 36  2  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 22 77  1  0
 23 78  1  1
 24 79  1  6
 25 80  1  6
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  6
 31 86  1  0
 34 87  1  0
 38 88  1  0
 39 89  1  0
 41 90  1  6
 42 91  1  0
 43 92  1  1
 44 93  1  0
M  END

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       7.973  -0.808  -3.855  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.985  -0.564  -2.382  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.411  -0.481  -1.904  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.175   0.651  -1.956  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.694   1.897  -2.620  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.911   3.124  -2.176  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.469   3.017  -2.442  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.574   3.070  -1.464  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.892   3.236  -0.046  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.346   2.011   0.722  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.865   1.992   0.558  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.293   0.833   1.406  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.792  -0.445   0.911  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530  -1.716   1.551  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.281  -2.384   1.835  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.386  -1.753   2.790  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.306  -0.579   3.098  0.00  0.00           O+0
HETATM   18  N   UNK     0      -0.523  -2.654   3.472  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.441  -2.131   4.423  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.540  -1.382   3.837  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.390  -0.795   4.595  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.752  -1.268   2.448  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.937  -0.529   2.043  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.840   0.026   0.686  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.184   1.394   0.603  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.864   2.316   1.349  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.758   1.230   1.080  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.100   0.277   0.268  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.154   0.120   0.169  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.470  -1.146  -0.332  0.00  0.00           C+0
HETATM   31  N   UNK     0      -6.885  -1.232  -0.579  0.00  0.00           N+0
HETATM   32  C   UNK     0      -7.537  -0.342  -1.466  0.00  0.00           C+0
HETATM   33  N   UNK     0      -6.887   0.625  -2.124  0.00  0.00           N+0
HETATM   34  C   UNK     0      -7.480   1.490  -2.968  0.00  0.00           C+0
HETATM   35  N   UNK     0      -8.793   1.354  -3.142  0.00  0.00           N+0
HETATM   36  C   UNK     0      -9.524   0.409  -2.521  0.00  0.00           C+0
HETATM   37  N   UNK     0     -10.850   0.090  -2.545  0.00  0.00           N+0
HETATM   38  C   UNK     0     -11.012  -0.961  -1.711  0.00  0.00           C+0
HETATM   39  N   UNK     0      -9.809  -1.294  -1.175  0.00  0.00           N+0
HETATM   40  C   UNK     0      -8.900  -0.461  -1.666  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.036  -2.214   0.682  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.819  -3.355   0.602  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.115  -1.558   2.047  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.300  -0.852   2.128  0.00  0.00           O+0
HETATM   45  H   UNK     0       7.181  -0.187  -4.321  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.734  -1.859  -4.057  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.973  -0.607  -4.300  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.541  -1.473  -1.873  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.139  -0.228  -2.689  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.731  -1.415  -1.365  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.504   0.326  -1.119  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.106   0.527  -2.276  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.172   0.677  -0.858  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.544   1.801  -3.712  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.762   2.008  -2.378  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.255   4.012  -2.819  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.149   3.450  -1.163  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.098   2.889  -3.478  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.523   2.977  -1.818  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.956   3.255   0.225  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.341   4.096   0.419  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.839   1.104   0.257  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.651   2.069   1.794  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.375   2.940   0.822  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.642   1.712  -0.515  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.184   0.951   1.392  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.617   1.063   2.439  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.534  -0.583  -0.207  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.941  -0.394   0.827  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.115  -1.679   2.561  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.178  -2.503   0.992  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.440  -3.488   2.098  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.632  -2.500   0.878  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.480  -3.694   3.238  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.806  -2.936   5.132  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.887  -1.434   5.143  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.128  -1.680   1.768  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.277   0.214   2.776  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.304  -0.647   0.008  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.138   1.692  -0.477  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.853   2.188   1.218  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.157   2.163   1.010  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.710   0.887   2.125  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.542   0.288  -0.624  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.869  -1.308  -1.240  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.425  -1.967  -0.086  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.857   2.237  -3.449  0.00  0.00           H+0
HETATM   88  H   UNK     0     -11.930  -1.463  -1.496  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.610  -2.064  -0.495  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.974  -2.496   0.526  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.314  -4.182   0.779  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.019  -2.275   2.853  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.560  -0.725   3.096  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3    4   48                                             
CONECT    3    2   49   50   51                                             
CONECT    4    2    5   52   53                                             
CONECT    5    4    6   54   55                                             
CONECT    6    5    7   56   57                                             
CONECT    7    6    8   58                                                  
CONECT    8    7    9   59                                                  
CONECT    9    8   10   60   61                                             
CONECT   10    9   11   62   63                                             
CONECT   11   10   12   64   65                                             
CONECT   12   11   13   66   67                                             
CONECT   13   12   14   68   69                                             
CONECT   14   13   15   70   71                                             
CONECT   15   14   16   72   73                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   74                                                  
CONECT   19   18   20   75   76                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   77                                                  
CONECT   23   22   24   43   78                                             
CONECT   24   23   25   29   79                                             
CONECT   25   24   26   27   80                                             
CONECT   26   25   81                                                       
CONECT   27   25   28   82   83                                             
CONECT   28   27   84                                                       
CONECT   29   24   30                                                       
CONECT   30   29   31   41   85                                             
CONECT   31   30   32   86                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   87                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   88                                                  
CONECT   39   38   40   89                                                  
CONECT   40   39   32   36                                                  
CONECT   41   30   42   43   90                                             
CONECT   42   41   91                                                       
CONECT   43   41   44   23   92                                             
CONECT   44   43   93                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   34                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   44                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  190    0
END

RDKit          3D

93 95  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 30 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 23  1  0
 40 32  1  0
 40 36  2  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 22 77  1  0
 23 78  1  1
 24 79  1  6
 25 80  1  6
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  6
 31 86  1  0
 34 87  1  0
 38 88  1  0
 39 89  1  0
 41 90  1  6
 42 91  1  0
 43 92  1  1
 44 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(9Z)-N-({[(2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]-C-hydroxycarbonimidoyl}methyl)-14-methylpentadec-9-enimidate	Generator

Chemical Formula

C₃₀H₄₉N₇O₇

Average Mass

619.7640 Da

Monoisotopic Mass

619.36935 Da

IUPAC Name

(9Z)-N-({[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-[(7H-purin-6-yl)amino]oxan-3-yl]carbamoyl}methyl)-14-methylpentadec-9-enamide

Traditional Name

(9Z)-N-({[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl}methyl)-14-methylpentadec-9-enamide

CAS Registry Number

Not Available

SMILES

CC(C)CCC\C=C/CCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)C(NC2=NC=NC3=C2NC=N3)O[C@H]1[C@@H](O)CO

InChI Identifier

InChI=1S/C30H49N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h5,7,17-20,23,25-27,30,38-39,42-43H,3-4,6,8-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/b7-5-/t20-,23+,25+,26+,27-,30?/m0/s1

InChI Key

MHXSLJSEZYHPNN-TYCKKTRZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	16060384

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.37	ALOGPS
logP	1.25	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.84 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	166.75 m³·mol⁻¹	ChemAxon
Polarizability	67.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018732

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Igarashi Y, Ootsu K, Onaka H, Fujita T, Uehara Y, Furumai T: Anicemycin, a new inhibitor of anchorage-independent growth of tumor cells from Streptomyces sp. TP-A0648. J Antibiot (Tokyo). 2005 May;58(5):322-6. doi: 10.1038/ja.2005.40. [PubMed:16060384 ]

Showing NP-Card for Anicemycin (NP0005955)

MOL for NP0005955 (Anicemycin)

3D MOL for NP0005955 (Anicemycin)

3D SDF for NP0005955 (Anicemycin)

3D-SDF for NP0005955 (Anicemycin)

PDB for NP0005955 (Anicemycin)

3D PDB for NP0005955 (Anicemycin)

SMILES for NP0005955 (Anicemycin)

INCHI for NP0005955 (Anicemycin)

Structure for NP0005955 (Anicemycin)

3D Structure for NP0005955 (Anicemycin)