NP-MRD: Showing NP-Card for Cuniculene 6B (NP0020077)

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Record Information

Version

2.0

Created at

2021-01-06 05:34:07 UTC

Updated at

2021-07-15 17:32:42 UTC

NP-MRD ID

NP0020077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cuniculene 6B

Provided By

NPAtlas

Description

Cuniculene 6B is found in Aquimarina sp. Aq78. Based on a literature review very few articles have been published on cuniculene 6B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107503D          

 94 93  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107503D          

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M  END
> <DATABASE_ID>
NP0020077

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H52N2O7S/c1-8-22(2)18-26(36)20-27(37)25(5)13-12-23(3)10-9-11-24(4)19-29(39)42-17-16-33-28(38)14-15-34-31(41)30(40)32(6,7)21-35/h9,11-13,25-27,30,35-37,40H,2-4,8,10,14-21H2,1,5-7H3,(H,33,38)(H,34,41)/b11-9+,13-12+/t25-,26+,27-,30-/m0/s1

> <INCHI_KEY>
GHQBYAGYCOKTAX-GNDASISDSA-N

> <FORMULA>
C32H52N2O7S

> <MOLECULAR_WEIGHT>
608.84

> <EXACT_MASS>
608.349523196

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.41409081711727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-{2-[(2-{[(4Z,10S,11S,13R)-11,13-dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienoyl]sulfanyl}ethyl)carbamoyl]ethyl}-2,4-dihydroxy-3,3-dimethylbutanamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.844841292333333

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.46349338875681

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679544216699899

> <JCHEM_PKA_STRONGEST_BASIC>
-2.012657233492372

> <JCHEM_POLAR_SURFACE_AREA>
156.18999999999997

> <JCHEM_REFRACTIVITY>
172.19210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-{2-[(2-{[(4Z,10S,11S,13R)-11,13-dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienoyl]sulfanyl}ethyl)carbamoyl]ethyl}-2,4-dihydroxy-3,3-dimethylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 93  0  0  0  0  0  0  0  0999 V2000
   -2.8783   -3.0882    2.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -2.0465    2.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.4322    1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422   -2.7356    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289   -2.4163    0.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8457   -3.4939   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8432   -1.1044    0.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6708   -0.2037    1.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3215   -0.4694   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619    0.8910   -0.9632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7996    1.6249    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5035    0.7025   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1726    2.0065   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5163    3.1280   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6383    1.9548   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3687    1.2599   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -0.7349    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    0.1339    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    0.7152    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    1.1733   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    2.0034   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    0.8720    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    1.4948   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7036   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    0.5421   -1.6866 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -1.2093   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -1.5811    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.3993    0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -0.2725    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    0.8733   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -0.2655    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4522    0.9178   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025    0.9241   -0.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577   -0.1119   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1356   -1.1223   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854   -0.3126   -0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5715   -1.6401   -0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538    0.6475    0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5229    0.0171    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7347    0.9994    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3079    1.8592   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2006    2.5393   -1.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -4.0538    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -2.9495    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717   -1.2678    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1477   -3.9081    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1744   -2.6623    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9659   -3.0210   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737   -4.1575   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6824   -4.0445    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0047   -1.1414    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624    0.1660    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5161   -0.9858   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574   -0.1597   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868    1.3713   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6148    1.7312    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0706    0.2283   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5905    0.0196   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0400    4.0983   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4680    3.1915   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7639    1.3786   -2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9809    3.0170   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1832    1.9510   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7580    1.0325    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9050    0.3486   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.9519    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -0.1869    3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    0.5748    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -0.3584    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    2.3635   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.3747   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.2361    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    1.1985    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -1.8099   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -1.5008   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -1.0557    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -2.6672    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0588   -2.3295    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -1.2036   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0185   -0.3407    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.9768   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566    1.8241    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749    1.7869    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5815   -0.2799   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -2.1344    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583   -1.0170    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9794    0.1734   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0105    0.5843    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642    1.8742    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7103    1.2228    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3784    0.0874    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0607    2.5355   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8172    1.4448   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3093    3.5238   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  1
 38 40  1  0
 38 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  6
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  6
 11 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 36 84  1  6
 37 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  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      -2.878  -3.088   2.459  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.681  -2.046   2.014  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.001  -2.432   1.717  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.142  -2.736   1.451  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.429  -2.416   0.923  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.846  -3.494  -0.127  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.843  -1.104   0.444  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.671  -0.204   1.545  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.322  -0.469  -0.767  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.062   0.891  -0.963  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.800   1.625   0.189  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.504   0.703  -1.256  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.173   2.006  -1.471  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.516   3.128  -1.393  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.638   1.955  -1.779  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.369   1.260  -0.686  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.060  -0.735   2.129  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.049   0.134   1.045  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.967   0.715   0.321  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.954   1.173  -0.252  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.906   2.003  -1.309  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.505   0.872   0.273  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.482   1.495  -0.529  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.731   2.704  -0.514  0.00  0.00           O+0
HETATM   25  S   UNK     0       2.491   0.542  -1.687  0.00  0.00           S+0
HETATM   26  C   UNK     0       2.405  -1.209  -1.247  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.111  -1.581   0.019  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.506  -1.399   0.111  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.312  -0.273   0.010  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.791   0.873  -0.223  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.785  -0.266   0.146  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.452   0.918  -0.485  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.902   0.924  -0.279  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.758  -0.112  -0.665  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.136  -1.122  -1.240  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.185  -0.313  -0.564  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.572  -1.640  -0.288  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.054   0.648   0.123  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.523   0.017   0.165  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.735   0.999   1.513  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.308   1.859  -0.778  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.201   2.539  -1.175  0.00  0.00           O+0
HETATM   43  H   UNK     0      -3.332  -4.054   2.531  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.861  -2.950   2.706  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.172  -1.268   0.894  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.148  -3.908   1.871  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.174  -2.662   1.789  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.966  -3.021  -1.127  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.974  -4.157  -0.225  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.682  -4.045   0.254  0.00  0.00           H+0
HETATM   51  H   UNK     0      -9.005  -1.141   0.402  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.762   0.166   1.581  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.516  -0.986  -1.741  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.257  -0.160  -0.685  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.587   1.371  -1.855  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.615   1.731   0.739  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.071   0.228  -0.414  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.591   0.020  -2.119  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.040   4.098  -1.555  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.468   3.192  -1.198  0.00  0.00           H+0
HETATM   61  H   UNK     0     -11.764   1.379  -2.730  0.00  0.00           H+0
HETATM   62  H   UNK     0     -11.981   3.017  -1.905  0.00  0.00           H+0
HETATM   63  H   UNK     0     -13.183   1.951  -0.340  0.00  0.00           H+0
HETATM   64  H   UNK     0     -11.758   1.032   0.186  0.00  0.00           H+0
HETATM   65  H   UNK     0     -12.905   0.349  -1.044  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.065  -0.952   2.633  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.607  -0.187   3.050  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.903   0.575   0.504  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.262  -0.358   0.920  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.806   2.364  -1.779  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.005   2.375  -1.677  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.477  -0.236   0.252  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.482   1.198   1.355  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.782  -1.810  -2.090  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.315  -1.501  -1.117  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.586  -1.056   0.880  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.819  -2.667   0.212  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.059  -2.329   0.309  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.137  -1.204  -0.302  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.019  -0.341   1.238  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.262   0.977  -1.578  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.057   1.824   0.008  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.275   1.787   0.212  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.582  -0.280  -1.711  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.777  -2.134   0.040  0.00  0.00           H+0
HETATM   86  H   UNK     0      13.358  -1.017   0.473  0.00  0.00           H+0
HETATM   87  H   UNK     0      13.979   0.173  -0.805  0.00  0.00           H+0
HETATM   88  H   UNK     0      14.011   0.584   0.969  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.064   1.874   1.664  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.710   1.223   2.050  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.378   0.087   2.067  0.00  0.00           H+0
HETATM   92  H   UNK     0      13.061   2.535  -0.301  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.817   1.445  -1.696  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.309   3.524  -0.953  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    1    3   17                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6    7   47                                             
CONECT    6    5   48   49   50                                             
CONECT    7    5    8    9   51                                             
CONECT    8    7   52                                                       
CONECT    9    7   10   53   54                                             
CONECT   10    9   11   12   55                                             
CONECT   11   10   56                                                       
CONECT   12   10   13   57   58                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   59   60                                                  
CONECT   15   13   16   61   62                                             
CONECT   16   15   63   64   65                                             
CONECT   17    2   18   66   67                                             
CONECT   18   17   19   68                                                  
CONECT   19   18   20   69                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   70   71                                                  
CONECT   22   20   23   72   73                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   74   75                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   29   78                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   79   80                                             
CONECT   32   31   33   81   82                                             
CONECT   33   32   34   83                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   84                                             
CONECT   37   36   85                                                       
CONECT   38   36   39   40   41                                             
CONECT   39   38   86   87   88                                             
CONECT   40   38   89   90   91                                             
CONECT   41   38   42   92   93                                             
CONECT   42   41   94                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  186    0
END

RDKit          3D

94 93  0  0  0  0  0  0  0  0999 V2000
   -2.8783   -3.0882    2.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -2.0465    2.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.4322    1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422   -2.7356    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289   -2.4163    0.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8457   -3.4939   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8432   -1.1044    0.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6708   -0.2037    1.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3215   -0.4694   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619    0.8910   -0.9632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7996    1.6249    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5035    0.7025   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1726    2.0065   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5163    3.1280   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6383    1.9548   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3687    1.2599   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -0.7349    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    0.1339    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    0.7152    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    1.1733   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    2.0034   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    0.8720    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    1.4948   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7036   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    0.5421   -1.6866 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -1.2093   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -1.5811    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.3993    0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -0.2725    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    0.8733   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -0.2655    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4522    0.9178   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025    0.9241   -0.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577   -0.1119   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1356   -1.1223   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854   -0.3126   -0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5715   -1.6401   -0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538    0.6475    0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5229    0.0171    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7347    0.9994    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3079    1.8592   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2006    2.5393   -1.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -4.0538    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -2.9495    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717   -1.2678    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1477   -3.9081    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1744   -2.6623    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9659   -3.0210   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737   -4.1575   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6824   -4.0445    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0047   -1.1414    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624    0.1660    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5161   -0.9858   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574   -0.1597   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5868    1.3713   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6148    1.7312    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0706    0.2283   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5905    0.0196   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0400    4.0983   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4680    3.1915   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7639    1.3786   -2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9809    3.0170   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1832    1.9510   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7580    1.0325    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9050    0.3486   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.9519    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -0.1869    3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    0.5748    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -0.3584    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    2.3635   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.3747   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.2361    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    1.1985    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -1.8099   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -1.5008   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1370   -1.2036   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0566    1.8241    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5815   -0.2799   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0105    0.5843    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642    1.8742    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7103    1.2228    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3784    0.0874    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0607    2.5355   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8172    1.4448   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3093    3.5238   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  1
 38 40  1  0
 38 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  6
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  6
 11 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 36 84  1  6
 37 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-{2-[(2-{[(4E,8E)-11,13-dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2,4-dihydroxy-3,3-dimethylbutanimidate	Generator
N-{2-[(2-{[(4E,8E)-11,13-dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2,4-dihydroxy-3,3-dimethylbutanimidate	Generator
N-{2-[(2-{[(4E,8E)-11,13-dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2,4-dihydroxy-3,3-dimethylbutanimidic acid	Generator

Chemical Formula

C₃₂H₅₂N₂O₇S

Average Mass

608.8400 Da

Monoisotopic Mass

608.34952 Da

IUPAC Name

(2R)-N-{2-[(2-{[(4Z,10S,11S,13R)-11,13-dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienoyl]sulfanyl}ethyl)carbamoyl]ethyl}-2,4-dihydroxy-3,3-dimethylbutanamide

Traditional Name

(2R)-N-{2-[(2-{[(4Z,10S,11S,13R)-11,13-dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienoyl]sulfanyl}ethyl)carbamoyl]ethyl}-2,4-dihydroxy-3,3-dimethylbutanamide

CAS Registry Number

Not Available

SMILES

CCC(=C)CC(O)CC(O)C(C)\C=C\C(=C)C\C=C\C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO

InChI Identifier

InChI=1S/C32H52N2O7S/c1-8-22(2)18-26(36)20-27(37)25(5)13-12-23(3)10-9-11-24(4)19-29(39)42-17-16-33-28(38)14-15-34-31(41)30(40)32(6,7)21-35/h9,11-13,25-27,30,35-37,40H,2-4,8,10,14-21H2,1,5-7H3,(H,33,38)(H,34,41)/b11-9+,13-12+

InChI Key

GHQBYAGYCOKTAX-GNDASISDSA-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
Aquimarina sp. Aq78	NPAtlas	31308532

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	2.38	ALOGPS
logP	1.84	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.19 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	172.19 m³·mol⁻¹	ChemAxon
Polarizability	70.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027175

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

88293800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

138320077

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cuniculene 6B (NP0020077)

MOL for NP0020077 (Cuniculene 6B)

3D MOL for NP0020077 (Cuniculene 6B)

3D SDF for NP0020077 (Cuniculene 6B)

3D-SDF for NP0020077 (Cuniculene 6B)

PDB for NP0020077 (Cuniculene 6B)

3D PDB for NP0020077 (Cuniculene 6B)

SMILES for NP0020077 (Cuniculene 6B)

INCHI for NP0020077 (Cuniculene 6B)

Structure for NP0020077 (Cuniculene 6B)

3D Structure for NP0020077 (Cuniculene 6B)