NP-MRD: Showing NP-Card for NF00659A1 (NP0023447)

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Record Information

Version

2.0

Created at

2021-01-06 08:31:41 UTC

Updated at

2021-07-15 17:41:46 UTC

NP-MRD ID

NP0023447

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NF00659A1

Provided By

NPAtlas

Description

NF00659A1 is found in Aspergillus. NF00659A1 was first documented in 1997 (PMID: 9186556). Based on a literature review very few articles have been published on NF 00659A(sub 1).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108183D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042108183D          

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 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)OC(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O7/c1-10-21(2)13-11-12-14-31(38)42-29-15-18-36(9)28-20-27(37)23(4)26(19-25-32(39)22(3)24(5)41-33(25)40)35(28,8)17-16-30(36)43-34(29,6)7/h11-14,21,26-30,37,39H,4,10,15-20H2,1-3,5-9H3/b13-11+,14-12+/t21-,26-,27-,28+,29-,30+,35+,36-/m0/s1

> <INCHI_KEY>
GLJUDWCQRLSFDX-PHEQNACWSA-N

> <FORMULA>
C36H52O7

> <MOLECULAR_WEIGHT>
596.805

> <EXACT_MASS>
596.371304014

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.5646316254047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5aR,7aR,8R,10S,11aR,11bS)-10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl (2E,4E,6S)-6-methylocta-2,4-dienoate

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
6.8001819186666665

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.54731313296161

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.555375420253015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2467265860765302

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
171.73230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5aR,7aR,8R,10S,11aR,11bS)-10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl (2E,4E,6S)-6-methylocta-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
   -4.8443    0.3339    2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340   -0.6714    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836   -1.8891    2.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9366   -2.8049    2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.5091    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.4313    0.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6407   -1.6797    0.1525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2100   -3.0638    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -0.7069    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -1.0335    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.0721   -0.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7817   -0.6667    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -1.4672   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.6790   -0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -0.9206    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.3476    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826    0.8884    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9988    2.1587    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3671    2.7359    1.0191 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4894    3.4166    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4036    1.6371    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7896    2.2112    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.4854   -1.3810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4613    0.8678   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -1.3999   -2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -0.3122   -1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -1.4845   -1.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3119   -1.4140   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -0.5305   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -1.3369   -0.6288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4887   -2.6432   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -0.5509   -0.1382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5077   -0.8096   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5859    0.1384   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    1.4486   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    1.9383   -1.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6438    2.2759   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843    3.6847   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6443    1.8201    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7638    2.7189    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5816    0.5666    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258   -0.2557    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6610   -1.4547    0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6828   -1.6331    3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -3.7327    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -2.7892    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -3.4232    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0082   -3.8203    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0069   -3.0415    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2374   -0.7064    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -1.9964    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.2913    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -2.1780   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528   -1.6001    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    1.0032    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222    0.2208    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    2.8798    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    3.4854    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554    4.2332    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7211    2.7138    3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    3.9668    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2190    0.8876    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.1949   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1725    2.6324    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893    1.3654    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8221    2.9986    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.7789   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.6618   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    1.1562   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.3135   -3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -2.4530   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802   -1.0920   -2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.3836   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -2.4089   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -0.9276   -3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    0.4099   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -0.3712   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -3.0733   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740   -2.5393   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -3.4307   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    0.5459   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800   -1.8424   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415   -0.8046   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593    2.8976   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4919    4.2477   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347    4.2022   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    3.7246   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2346    3.1820   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4969    2.0931    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3502    3.5492    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  6
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 32  2  1  0
 42 34  1  0
 30  6  1  0
 27  7  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  1
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  1
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  6
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  6
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 27 78  1  6
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  1
 33 87  1  0
 33 88  1  0
 36 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.844   0.334   2.059  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.334  -0.671   1.336  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.884  -1.889   2.074  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.937  -2.805   2.094  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.634  -2.509   1.431  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.068  -1.431   0.506  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.641  -1.680   0.153  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.210  -3.064   0.674  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.196  -0.707   0.981  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.632  -1.034   1.089  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.438  -1.072  -0.155  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.782  -0.667   0.014  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.887  -1.467  -0.067  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.667  -2.679  -0.313  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.213  -0.921   0.124  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.447   0.348   0.379  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.783   0.888   0.569  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.999   2.159   0.821  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.367   2.736   1.019  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.489   3.417   2.358  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.404   1.637   0.878  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.790   2.211   1.075  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.859  -0.485  -1.381  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.461   0.868  -1.757  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.189  -1.400  -2.558  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.499  -0.312  -1.388  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.233  -1.484  -1.259  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.312  -1.414  -2.288  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.421  -0.531  -1.769  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.045  -1.337  -0.629  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.489  -2.643  -1.171  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.232  -0.551  -0.138  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.508  -0.810  -0.861  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.586   0.138  -0.462  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.622   1.449  -0.897  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.631   1.938  -1.738  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.644   2.276  -0.497  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.684   3.685  -0.959  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.644   1.820   0.338  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.764   2.719   0.779  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.582   0.567   0.735  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.626  -0.256   0.378  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.661  -1.455   0.821  0.00  0.00           O+0
HETATM   44  H   UNK     0      -5.193   1.247   1.608  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.931   0.274   3.139  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.683  -1.633   3.136  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.609  -3.733   2.203  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.966  -2.789   2.242  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.940  -3.423   0.881  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.176  -0.483   1.094  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.008  -3.820   0.544  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.646  -3.455   0.078  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.007  -3.042   1.764  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.006   0.323   0.589  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.237  -0.706   2.002  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.720  -1.996   1.680  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.045  -0.291   1.847  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.572  -2.178  -0.376  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.053  -1.600   0.052  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.567   1.003   0.444  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.622   0.221   0.501  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.172   2.880   0.902  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.568   3.485   0.228  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.255   4.233   2.259  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.721   2.714   3.161  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.522   3.967   2.539  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.219   0.888   1.682  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.297   1.195  -0.131  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.172   2.632   0.135  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.489   1.365   1.324  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.822   2.999   1.839  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.517   0.779  -2.036  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.228   1.662  -1.040  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.927   1.156  -2.711  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.469  -1.313  -3.375  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.321  -2.453  -2.218  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.180  -1.092  -2.950  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.393  -2.384  -1.552  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.684  -2.409  -2.578  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.880  -0.928  -3.195  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.994   0.410  -1.355  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.180  -0.371  -2.533  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.313  -3.073  -0.565  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.774  -2.539  -2.257  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.704  -3.431  -1.168  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.999   0.546  -0.319  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.880  -1.842  -0.585  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.441  -0.805  -1.942  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.659   2.898  -2.054  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.492   4.248  -0.418  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.735   4.202  -0.638  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.803   3.725  -2.052  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.235   3.182  -0.114  0.00  0.00           H+0
HETATM   94  H   UNK     0     -10.497   2.093   1.329  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.350   3.549   1.380  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    1    3   32                                                  
CONECT    3    2    4    5   46                                             
CONECT    4    3   47                                                       
CONECT    5    3    6   48   49                                             
CONECT    6    5    7   30   50                                             
CONECT    7    6    8    9   27                                             
CONECT    8    7   51   52   53                                             
CONECT    9    7   10   54   55                                             
CONECT   10    9   11   56   57                                             
CONECT   11   10   12   23   58                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   59                                                  
CONECT   16   15   17   60                                                  
CONECT   17   16   18   61                                                  
CONECT   18   17   19   62                                                  
CONECT   19   18   20   21   63                                             
CONECT   20   19   64   65   66                                             
CONECT   21   19   22   67   68                                             
CONECT   22   21   69   70   71                                             
CONECT   23   11   24   25   26                                             
CONECT   24   23   72   73   74                                             
CONECT   25   23   75   76   77                                             
CONECT   26   23   27                                                       
CONECT   27   26   28    7   78                                             
CONECT   28   27   29   79   80                                             
CONECT   29   28   30   81   82                                             
CONECT   30   29   31   32    6                                             
CONECT   31   30   83   84   85                                             
CONECT   32   30   33    2   86                                             
CONECT   33   32   34   87   88                                             
CONECT   34   33   35   42                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   89                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37   90   91   92                                             
CONECT   39   37   40   41                                                  
CONECT   40   39   93   94   95                                             
CONECT   41   39   42                                                       
CONECT   42   41   43   34                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   36                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  196    0
END

RDKit          3D

95 98  0  0  0  0  0  0  0  0999 V2000
   -4.8443    0.3339    2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340   -0.6714    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836   -1.8891    2.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9366   -2.8049    2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.5091    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.4313    0.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6407   -1.6797    0.1525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2100   -3.0638    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -0.7069    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -1.0335    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.0721   -0.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7817   -0.6667    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -1.4672   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.6790   -0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -0.9206    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.3476    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826    0.8884    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9988    2.1587    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3671    2.7359    1.0191 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4894    3.4166    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4036    1.6371    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7896    2.2112    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.4854   -1.3810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4613    0.8678   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -1.3999   -2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -0.3122   -1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -1.4845   -1.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3119   -1.4140   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -0.5305   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -1.3369   -0.6288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4887   -2.6432   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -0.5509   -0.1382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5077   -0.8096   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5859    0.1384   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    1.4486   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    1.9383   -1.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6438    2.2759   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843    3.6847   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6443    1.8201    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7638    2.7189    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5816    0.5666    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258   -0.2557    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6610   -1.4547    0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926    1.2473    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    0.2737    3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -1.6331    3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -3.7327    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -2.7892    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -3.4232    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.4827    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -3.8203    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -3.4555    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -3.0415    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    0.3230    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -0.7064    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -1.9964    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.2913    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -2.1780   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528   -1.6001    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    1.0032    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222    0.2208    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    2.8798    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    3.4854    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554    4.2332    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7211    2.7138    3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    3.9668    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2190    0.8876    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.1949   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1725    2.6324    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893    1.3654    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8221    2.9986    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.7789   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.6618   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    1.1562   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.3135   -3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -2.4530   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802   -1.0920   -2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.3836   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -2.4089   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -0.9276   -3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    0.4099   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -0.3712   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -3.0733   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740   -2.5393   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -3.4307   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    0.5459   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800   -1.8424   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415   -0.8046   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593    2.8976   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4919    4.2477   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347    4.2022   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    3.7246   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2346    3.1820   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4969    2.0931    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3502    3.5492    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  6
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 32  2  1  0
 42 34  1  0
 30  6  1  0
 27  7  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  1
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  1
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
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 33 87  1  0
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 36 89  1  0
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 38 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
10-Hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl (2E,4E)-6-methylocta-2,4-dienoic acid	Generator

Chemical Formula

C₃₆H₅₂O₇

Average Mass

596.8050 Da

Monoisotopic Mass

596.37130 Da

IUPAC Name

(3S,5aR,7aR,8R,10S,11aR,11bS)-10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl (2E,4E,6S)-6-methylocta-2,4-dienoate

Traditional Name

(3S,5aR,7aR,8R,10S,11aR,11bS)-10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl (2E,4E,6S)-6-methylocta-2,4-dienoate

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C\C=C\C(=O)OC1CCC2(C)C(CCC3(C)C(CC4=C(O)C(C)=C(C)OC4=O)C(=C)C(O)CC23)OC1(C)C

InChI Identifier

InChI=1S/C36H52O7/c1-10-21(2)13-11-12-14-31(38)42-29-15-18-36(9)28-20-27(37)23(4)26(19-25-32(39)22(3)24(5)41-33(25)40)35(28,8)17-16-30(36)43-34(29,6)7/h11-14,21,26-30,37,39H,4,10,15-20H2,1-3,5-9H3/b13-11+,14-12+

InChI Key

GLJUDWCQRLSFDX-PHEQNACWSA-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
Aspergillus	NPAtlas	9186556

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	6.5	ALOGPS
logP	6.8	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	7.56	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.73 m³·mol⁻¹	ChemAxon
Polarizability	69.56 Å³	ChemAxon
Number of Rings	4	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

NPA001394

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21244350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54676857

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Suzuki K, Kuwahara A, Yoshida H, Fujita S, Nishikiori T, Nakagawa T: NF00659A1, A2, A3, B1 and B2, novel antitumor antibiotics produced by Aspergillus sp. NF 00659. I. Taxonomy, fermentation, isolation and biological activities. J Antibiot (Tokyo). 1997 Apr;50(4):314-7. doi: 10.7164/antibiotics.50.314. [PubMed:9186556 ]

Showing NP-Card for NF00659A1 (NP0023447)

MOL for NP0023447 (NF00659A1)

3D MOL for NP0023447 (NF00659A1)

3D SDF for NP0023447 (NF00659A1)

3D-SDF for NP0023447 (NF00659A1)

PDB for NP0023447 (NF00659A1)

3D PDB for NP0023447 (NF00659A1)

SMILES for NP0023447 (NF00659A1)

INCHI for NP0023447 (NF00659A1)

Structure for NP0023447 (NF00659A1)

3D Structure for NP0023447 (NF00659A1)