NP-MRD: Showing NP-Card for polystanin A (NP0042301)

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Record Information

Version

2.0

Created at

2021-06-20 23:59:45 UTC

Updated at

2021-06-30 00:17:18 UTC

NP-MRD ID

NP0042301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

polystanin A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2392319 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. polystanin A is found in Aphanamixis polystachya. polystanin A was first documented in 2013 (Zhang, et al.). Based on a literature review very few articles have been published on CHEMBL2392319.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101593D          

 94 97  0  0  0  0            999 V2000
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    4.8763    2.1088    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101593D          

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M  END
> <DATABASE_ID>
NP0042301

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O9/c1-18(2)22-15-25(35)32(8)23-11-10-21(20-14-26(36)33(39,41-17-20)29(4,5)38)30(23,6)13-12-24(32)31(22,7)27(42-19(3)34)16-28(37)40-9/h11,20-22,24-27,35-36,38-39H,1,10,12-17H2,2-9H3/t20-,21+,22+,24-,25-,26-,27+,30+,31+,32+,33+/m1/s1

> <INCHI_KEY>
DVQXYBYHXZHGRQ-KAYXFQKTSA-N

> <FORMULA>
C33H52O9

> <MOLECULAR_WEIGHT>
592.77

> <EXACT_MASS>
592.361133254

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.0065328258232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-3-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-9-hydroxy-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.6007583029999974

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.736275700421444

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.143985514540338

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3509271013427714

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
156.98240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-3-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-9-hydroxy-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    5.0520    1.2021    3.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.1088    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    3.4182    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7807    1.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7551    2.0831   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    1.5684   -1.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9847    0.1374   -1.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    2.1484   -1.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6533    3.6531   -1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    1.4865   -2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.2938   -3.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.8248   -4.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    1.2104   -4.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3074    0.4222   -4.6045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6040    0.8436   -3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    0.1550   -4.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043    0.3561   -5.7983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2224    1.7460   -6.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2971   -0.4778   -6.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5114   -0.0635   -5.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746   -0.3726   -7.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -1.8723   -5.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -0.1116   -6.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5061   -1.5209   -6.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    0.5948   -6.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.0894   -2.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1946   -0.3550   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    2.1104   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    2.2598   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    1.8855   -0.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5142    2.3507    1.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5276    3.8954    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497    1.7972    2.4614 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4528    0.2923    2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.2259    3.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.6632    4.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -0.1393    4.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -0.5443    5.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    2.4903    2.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    2.9852    3.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216    3.6514    3.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    2.9037    4.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    0.2287    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    1.4007    4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    3.5152    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    4.2722    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    3.4996    3.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.6872    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    3.1530   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    1.5869   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    1.8124   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.2012   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    3.7986   -2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    4.1558   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    4.2068   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    1.5218   -4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    1.3523   -5.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -0.2523   -5.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    2.2751   -4.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -0.6491   -4.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    0.5986   -2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.9255   -3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679    2.0007   -5.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3594   -0.7327   -5.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -0.1451   -4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    0.9596   -5.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8429    0.6652   -7.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5878   -0.9428   -7.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.8077   -8.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -1.9059   -4.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    0.1316   -7.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.9808   -6.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.1756   -6.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    1.6620   -6.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -0.5102   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -1.0770   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -0.6377   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    1.8671   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    3.0968   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843    1.6141    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    3.2847    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.7935   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    4.3579    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    4.3719    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    4.1895    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    2.0427    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    0.0540    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -0.2972    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.0711    6.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.6049    5.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -0.3992    5.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    2.9186    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    4.0684    4.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    4.4666    2.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 28 29  1  0
 35 37  1  0
 34 33  1  0
 35 36  2  0
  2  1  2  3
 37 38  1  0
 26 10  1  0
  4 48  1  6
  3  2  1  0
  6  7  1  0
 14 25  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  1  0
 10 11  2  0
 14 15  1  0
 25 23  1  0
 23 17  1  0
 17 16  1  0
 16 15  1  0
 11 12  1  0
 23 24  1  0
 12 13  1  0
 17 19  1  0
 13 26  1  0
 17 18  1  1
 31 33  1  0
 19 20  1  0
 13 14  1  0
 19 21  1  0
  8 10  1  0
 19 22  1  1
 31 32  1  1
 14 60  1  6
 31  4  1  0
  8  9  1  6
 26 27  1  1
 33 39  1  0
 29 30  1  0
 39 40  1  0
  8 30  1  0
 40 41  1  0
 26 28  1  0
 40 42  2  0
 31 30  1  0
 13 59  1  6
 34 87  1  0
 34 88  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
 33 86  1  1
  5 49  1  0
  5 50  1  0
  6 51  1  6
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
  1 43  1  0
  1 44  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 30 82  1  1
 38 89  1  0
 38 90  1  0
 38 91  1  0
  7 52  1  0
 25 73  1  0
 25 74  1  0
 23 71  1  6
 15 61  1  0
 15 62  1  0
 24 72  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.052   1.202   3.360  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.876   2.109   2.381  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.620   3.418   2.450  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.000   1.781   1.162  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.755   2.083  -0.152  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.014   1.568  -1.388  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.985   0.137  -1.285  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.572   2.148  -1.519  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.653   3.653  -1.882  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.825   1.486  -2.690  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.288   1.294  -3.937  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.219   0.825  -4.864  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.067   1.210  -4.100  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.307   0.422  -4.604  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.604   0.844  -3.903  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.754   0.155  -4.398  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.004   0.356  -5.798  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.222   1.746  -6.034  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.297  -0.478  -6.152  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.511  -0.064  -5.304  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.675  -0.373  -7.633  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.058  -1.872  -5.869  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.759  -0.112  -6.617  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.506  -1.521  -6.527  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.494   0.595  -6.127  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.357   1.089  -2.592  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.195  -0.355  -2.077  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.345   2.110  -1.689  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.287   2.260  -0.294  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.792   1.886  -0.180  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.514   2.351   1.173  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.528   3.895   1.317  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.750   1.797   2.461  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.453   0.292   2.451  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.311  -0.226   3.859  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.241  -0.663   4.524  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.017  -0.139   4.274  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.180  -0.544   5.628  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.475   2.490   2.570  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.116   2.985   3.785  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.222   3.651   3.684  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.769   2.904   4.814  0.00  0.00           O+0
HETATM   43  H   UNK     0       4.570   0.229   3.342  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.686   1.401   4.220  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.317   3.515   1.613  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.942   4.272   2.441  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.215   3.500   3.367  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.900   0.687   1.166  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.959   3.153  -0.255  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.735   1.587  -0.109  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.614   1.812  -2.273  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.567  -0.201  -2.097  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.991   3.799  -2.916  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.686   4.156  -1.788  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.367   4.207  -1.275  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.289   1.522  -4.280  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.279   1.352  -5.821  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.308  -0.252  -5.039  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.258   2.275  -4.314  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.154  -0.649  -4.422  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.559   0.599  -2.841  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.766   1.926  -3.976  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.968   2.001  -5.467  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.359  -0.733  -5.493  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.297  -0.145  -4.233  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.835   0.960  -5.518  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.843   0.665  -7.937  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.588  -0.943  -7.841  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.903  -0.808  -8.277  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.787  -1.906  -4.928  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.891   0.132  -7.678  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.369  -1.981  -6.593  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.630   0.176  -6.657  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.545   1.662  -6.376  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.614  -0.510  -1.081  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.688  -1.077  -2.738  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.860  -0.638  -2.010  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.404   1.867  -1.559  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.337   3.097  -2.172  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.284   1.614   0.382  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.101   3.285   0.038  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.794   0.794  -0.086  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.582   4.358   1.025  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.317   4.372   0.737  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.698   4.189   2.360  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.357   2.043   3.340  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.535   0.054   1.903  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.252  -0.297   1.995  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.420   0.071   6.306  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.062  -1.605   5.749  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.236  -0.399   5.875  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.978   2.919   3.393  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.494   4.068   4.657  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.175   4.467   2.957  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   45   46   47                                             
CONECT    4   48    2    5   31                                             
CONECT    5    4    6   49   50                                             
CONECT    6    7    5    8   51                                             
CONECT    7    6   52                                                       
CONECT    8    6   10    9   30                                             
CONECT    9    8   53   54   55                                             
CONECT   10   26   11    8                                                  
CONECT   11   10   12   56                                                  
CONECT   12   11   13   57   58                                             
CONECT   13   12   26   14   59                                             
CONECT   14   25   15   13   60                                             
CONECT   15   14   16   61   62                                             
CONECT   16   17   15                                                       
CONECT   17   23   16   19   18                                             
CONECT   18   17   63                                                       
CONECT   19   17   20   21   22                                             
CONECT   20   19   64   65   66                                             
CONECT   21   19   67   68   69                                             
CONECT   22   19   70                                                       
CONECT   23   25   17   24   71                                             
CONECT   24   23   72                                                       
CONECT   25   14   23   73   74                                             
CONECT   26   10   13   27   28                                             
CONECT   27   26   75   76   77                                             
CONECT   28   29   26   78   79                                             
CONECT   29   28   30   80   81                                             
CONECT   30   29    8   31   82                                             
CONECT   31   33   32    4   30                                             
CONECT   32   31   83   84   85                                             
CONECT   33   34   31   39   86                                             
CONECT   34   35   33   87   88                                             
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   89   90   91                                             
CONECT   39   33   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   92   93   94                                             
CONECT   42   40                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
    5.0520    1.2021    3.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.1088    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    3.4182    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7807    1.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7551    2.0831   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    1.5684   -1.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9847    0.1374   -1.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    2.1484   -1.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6533    3.6531   -1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    1.4865   -2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.2938   -3.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.8248   -4.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    1.2104   -4.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3074    0.4222   -4.6045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6040    0.8436   -3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    0.1550   -4.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043    0.3561   -5.7983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2224    1.7460   -6.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2971   -0.4778   -6.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5114   -0.0635   -5.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746   -0.3726   -7.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -1.8723   -5.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -0.1116   -6.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5061   -1.5209   -6.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    0.5948   -6.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.0894   -2.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1946   -0.3550   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    2.1104   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    2.2598   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    1.8855   -0.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5142    2.3507    1.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5276    3.8954    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497    1.7972    2.4614 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4528    0.2923    2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.2259    3.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.6632    4.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -0.1393    4.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -0.5443    5.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    2.4903    2.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    2.9852    3.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216    3.6514    3.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    2.9037    4.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    0.2287    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    1.4007    4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    3.5152    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    4.2722    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    3.4996    3.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.6872    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    3.1530   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    1.5869   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    1.8124   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.2012   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    3.7986   -2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    4.1558   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    4.2068   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    1.5218   -4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    1.3523   -5.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -0.2523   -5.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    2.2751   -4.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -0.6491   -4.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    0.5986   -2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    1.9255   -3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679    2.0007   -5.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3594   -0.7327   -5.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -0.1451   -4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8346    0.9596   -5.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8429    0.6652   -7.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5878   -0.9428   -7.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.8077   -8.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -1.9059   -4.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    0.1316   -7.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.9808   -6.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.1756   -6.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    1.6620   -6.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -0.5102   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -1.0770   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -0.6377   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    1.8671   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1008    3.2847    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.7935   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    4.3579    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    4.3719    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    4.1895    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    2.0427    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    0.0540    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -0.2972    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.0711    6.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.6049    5.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -0.3992    5.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    2.9186    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    4.0684    4.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    4.4666    2.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 28 29  1  0
 35 37  1  0
 34 33  1  0
 35 36  2  0
  2  1  2  3
 37 38  1  0
 26 10  1  0
  4 48  1  6
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  6  7  1  0
 14 25  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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 25 23  1  0
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 23 24  1  0
 12 13  1  0
 17 19  1  0
 13 26  1  0
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  8 10  1  0
 19 22  1  1
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 14 60  1  6
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  9 53  1  0
  9 54  1  0
  9 55  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₉

Average Mass

592.7700 Da

Monoisotopic Mass

592.36113 Da

IUPAC Name

methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-3-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-9-hydroxy-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate

Traditional Name

methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-3-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-9-hydroxy-3a,6,9a-trimethyl-7-(prop-1-en-2-yl)-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]-3-(acetyloxy)propanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])O[C@]1(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C33H52O9/c1-18(2)22-15-25(35)32(8)23-11-10-21(20-14-26(36)33(39,41-17-20)29(4,5)38)30(23,6)13-12-24(32)31(22,7)27(42-19(3)34)16-28(37)40-9/h11,20-22,24-27,35-36,38-39H,1,10,12-17H2,2-9H3/t20-,21+,22+,24-,25-,26-,27+,30+,31+,32+,33+/m1/s1

InChI Key

DVQXYBYHXZHGRQ-KAYXFQKTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aphanamixis polystachya	JEOL database	Zhang, et al., Chem. Pharm. Bull. 61, 75 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Methyl ester
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.27	ALOGPS
logP	2.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.14	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.98 m³·mol⁻¹	ChemAxon
Polarizability	66.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30831770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71531902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, et al. (2013). Zhang, et al., Chem. Pharm. Bull. 61, 75 (2013). Chem. Pharm. Bull..

Showing NP-Card for polystanin A (NP0042301)

MOL for NP0042301 (polystanin A)

3D MOL for NP0042301 (polystanin A)

3D SDF for NP0042301 (polystanin A)

3D-SDF for NP0042301 (polystanin A)

PDB for NP0042301 (polystanin A)

3D PDB for NP0042301 (polystanin A)

SMILES for NP0042301 (polystanin A)

INCHI for NP0042301 (polystanin A)

Structure for NP0042301 (polystanin A)

3D Structure for NP0042301 (polystanin A)