NP-MRD: Showing NP-Card for Palustrisolide F (NP0018023)

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Record Information

Version

2.0

Created at

2021-01-06 02:38:33 UTC

Updated at

2021-07-15 17:27:05 UTC

NP-MRD ID

NP0018023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Palustrisolide F

Provided By

NPAtlas

Description

Palustrisolide F is found in Fomitopsis palustris. Based on a literature review very few articles have been published on Palustrisolide F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107383D          

102106  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END

  Mrv1652307042107383D          

102106  0  0  0  0            999 V2000
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45  2  1  0  0  0  0
 19  9  1  0  0  0  0
 40 21  1  0  0  0  0
 19 12  1  0  0  0  0
 43 14  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7 56  1  6  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  1  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 70  1  1  0  0  0
 18 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
 22 75  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 82  1  6  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 36 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40 98  1  6  0  0  0
 41 99  1  6  0  0  0
 42100  1  0  0  0  0
 43101  1  0  0  0  0
 43102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])[C@@]([H])(O[H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)C(=C2C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O9/c1-19(14-26-20(2)21(3)32(43)45-26)22-10-13-36(8)24-15-25(38)31-33(4,5)28(46-30(42)18-34(6,44)17-29(40)41)11-12-35(31,7)23(24)16-27(39)37(22,36)9/h19,22,25-28,31,38-39,44H,10-18H2,1-9H3,(H,40,41)/t19-,22-,25-,26+,27+,28+,31+,34+,35-,36+,37+/m1/s1

> <INCHI_KEY>
NBCPQLQTQKPUNE-OVLAPWHISA-N

> <FORMULA>
C37H56O9

> <MOLECULAR_WEIGHT>
644.846

> <EXACT_MASS>
644.392433383

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.24497911699152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-{[(2S,5S,7R,8R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-8,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.1853738023333324

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.630610102456206

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.277634635191162

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2949629573315561

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
172.3207000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-{[(2S,5S,7R,8R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]propan-2-yl]-8,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   10.7748    1.4953    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    0.5953   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    0.5616   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6206    1.4644   -2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6519   -0.4983   -0.6854 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3560    0.1993   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923   -0.7520   -0.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5657   -1.4909    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966    0.1433   -0.0350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8782    0.8235   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.8249   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.5971   -0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7895    1.8569    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -0.0524   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -0.2718    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -0.4244    1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -0.7364    1.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9990   -0.0964    2.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -0.4782    0.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5593   -1.7204   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -0.3638    0.9018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8845   -1.5938    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    0.8410    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    0.6003    1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    0.5142    0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6193    0.0027    0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7779    0.7459    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    1.9181    0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0995    0.1419    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7581   -0.2947   -0.1671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8505   -1.3156   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0178   -0.8421    0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9545    0.8267   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8091    1.9232   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3185    1.8556    0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0511    3.0286   -1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -0.3399   -0.4486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2600   -1.7392   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    0.3210   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.2443   -0.4425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5560   -1.1043   -1.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2079   -2.3617   -0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.4095   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497   -1.0611    0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962   -0.4540    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0009   -0.6882    1.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9583    1.8335    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7058    1.0351   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6091    2.4250   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291    2.4471   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    1.0687   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6355    1.7423   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423   -1.2227   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    0.8125   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    0.9226    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -1.4955   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885   -0.8977    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -2.0097    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -2.3425    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    0.9370    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.2167   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    1.8599   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.8317   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    0.1084   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    2.6959   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    2.2218    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    1.7891    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -1.2366    2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.4880    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -1.8419    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.5417    3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -2.0817   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -1.5959   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -2.5235   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9469   -1.8991    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.8832    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.7731    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -0.2528    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4137   -1.9872   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3530   -1.9553   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -0.7864   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2485   -0.6297    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4972    0.3669   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9031    3.9797   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005   -2.5225   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -1.9238   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520   -1.9153    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    1.1104   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -0.4840   -2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831    0.7158   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    0.8271   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.1722   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -2.8288   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -1.0248   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    0.5542   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 25 37  1  0
 37 38  1  6
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
  5 44  1  0
 44 45  1  0
 45 46  2  0
 45  2  1  0
 19  9  1  0
 40 21  1  0
 19 12  1  0
 43 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
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  6 55  1  0
  7 56  1  6
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  1
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 13 65  1  0
 13 66  1  0
 13 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  1
 18 71  1  0
 20 72  1  0
 20 73  1  0
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 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  6
 29 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  6
 41 99  1  6
 42100  1  0
 43101  1  0
 43102  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      10.775   1.495   0.041  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.598   0.595  -0.050  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.659   0.562  -0.979  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.621   1.464  -2.152  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.652  -0.498  -0.685  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.356   0.199  -0.458  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.192  -0.752  -0.143  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.566  -1.491   1.094  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.997   0.143  -0.035  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.878   0.824  -1.401  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.410   0.825  -1.764  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.763   0.597  -0.451  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.790   1.857   0.343  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.422  -0.052  -0.506  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.109  -0.272   0.695  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.797  -0.424   1.848  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.215  -0.736   1.527  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.999  -0.096   2.504  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.682  -0.478   0.151  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.559  -1.720  -0.692  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.581  -0.364   0.902  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.885  -1.594   1.670  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.082   0.841   1.716  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.568   0.600   1.890  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.321   0.514   0.619  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.619   0.003   0.926  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.778   0.746   0.776  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668   1.918   0.351  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.100   0.142   1.119  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.758  -0.295  -0.167  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.851  -1.316  -0.831  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.018  -0.842   0.085  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.954   0.827  -1.152  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.809   1.923  -0.655  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.319   1.856   0.481  0.00  0.00           O+0
HETATM   36  O   UNK     0     -10.051   3.029  -1.441  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.730  -0.340  -0.449  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.260  -1.739  -0.501  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.156   0.321  -1.779  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.228  -0.244  -0.443  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.556  -1.104  -1.458  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.208  -2.362  -0.975  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.228  -0.410  -1.795  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.150  -1.061   0.517  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.296  -0.454   0.947  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.001  -0.688   1.970  0.00  0.00           O+0
HETATM   47  H   UNK     0      10.958   1.833   1.084  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.706   1.035  -0.341  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.609   2.425  -0.570  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.129   2.447  -1.892  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.061   1.069  -3.002  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.636   1.742  -2.516  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.642  -1.223  -1.513  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.139   0.813  -1.361  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.497   0.923   0.368  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.093  -1.496  -0.976  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.189  -0.898   1.803  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.733  -2.010   1.608  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.238  -2.342   0.766  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.247   0.937   0.697  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.377   0.217  -2.188  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.229   1.860  -1.379  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.107   1.832  -2.139  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.155   0.108  -2.557  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.302   2.696  -0.215  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.750   2.222   0.501  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.328   1.789   1.303  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.344  -1.237   2.493  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.716   0.488   2.513  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.357  -1.842   1.722  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.896  -0.542   3.391  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.514  -2.082  -0.599  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.904  -1.596  -1.724  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.193  -2.523  -0.244  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.187  -2.410   1.401  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.666  -1.368   2.758  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.947  -1.899   1.680  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.613   0.883   2.705  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.942   1.773   1.141  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.747  -0.253   2.585  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.952   1.504   2.449  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.495   1.570   0.263  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.949  -0.809   1.706  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.677   0.841   1.725  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.414  -1.987  -1.495  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.353  -1.955  -0.073  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.051  -0.786  -1.384  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.248  -0.630   1.036  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.991   1.251  -1.506  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.497   0.367  -2.025  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.903   3.980  -1.194  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.501  -2.523  -0.563  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.939  -1.924  -1.388  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.952  -1.915   0.375  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.461   1.110  -2.078  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.082  -0.484  -2.561  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.183   0.716  -1.711  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.022   0.827  -0.763  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.143  -1.172  -2.384  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.566  -2.829  -1.533  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.394  -1.025  -2.445  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.501   0.554  -2.287  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   45                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   50   51   52                                             
CONECT    5    3    6   44   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8    9   56                                             
CONECT    8    7   57   58   59                                             
CONECT    9    7   10   19   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   10   12   63   64                                             
CONECT   12   11   13   14   19                                             
CONECT   13   12   65   66   67                                             
CONECT   14   12   15   43                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   68   69                                             
CONECT   17   16   18   19   70                                             
CONECT   18   17   71                                                       
CONECT   19   17   20    9   12                                             
CONECT   20   19   72   73   74                                             
CONECT   21   15   22   23   40                                             
CONECT   22   21   75   76   77                                             
CONECT   23   21   24   78   79                                             
CONECT   24   23   25   80   81                                             
CONECT   25   24   26   37   82                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   83   84                                             
CONECT   30   29   31   32   33                                             
CONECT   31   30   85   86   87                                             
CONECT   32   30   88                                                       
CONECT   33   30   34   89   90                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   91                                                       
CONECT   37   25   38   39   40                                             
CONECT   38   37   92   93   94                                             
CONECT   39   37   95   96   97                                             
CONECT   40   37   41   21   98                                             
CONECT   41   40   42   43   99                                             
CONECT   42   41  100                                                       
CONECT   43   41   14  101  102                                             
CONECT   44    5   45                                                       
CONECT   45   44   46    2                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   36                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  212    0
END

RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   10.7748    1.4953    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    0.5953   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    0.5616   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6206    1.4644   -2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6519   -0.4983   -0.6854 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3560    0.1993   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923   -0.7520   -0.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5657   -1.4909    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966    0.1433   -0.0350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8782    0.8235   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.8249   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.5971   -0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7895    1.8569    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -0.0524   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -0.2718    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -0.4244    1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -0.7364    1.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9990   -0.0964    2.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -0.4782    0.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5593   -1.7204   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -0.3638    0.9018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8845   -1.5938    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    0.8410    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    0.6003    1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    0.5142    0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6193    0.0027    0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7779    0.7459    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    1.9181    0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0995    0.1419    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7581   -0.2947   -0.1671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8505   -1.3156   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0178   -0.8421    0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9545    0.8267   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8091    1.9232   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3185    1.8556    0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0511    3.0286   -1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -0.3399   -0.4486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2600   -1.7392   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    0.3210   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -0.2443   -0.4425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5560   -1.1043   -1.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2079   -2.3617   -0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.4095   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497   -1.0611    0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962   -0.4540    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0009   -0.6882    1.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9583    1.8335    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7058    1.0351   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6091    2.4250   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291    2.4471   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    1.0687   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6355    1.7423   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423   -1.2227   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    0.8125   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    0.9226    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -1.4955   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885   -0.8977    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -2.0097    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -2.3425    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    0.9370    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆O₉

Average Mass

644.8460 Da

Monoisotopic Mass

644.39243 Da

IUPAC Name

(3S)-5-{[(2S,5S,7R,8R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-8,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

(3S)-5-{[(2S,5S,7R,8R,11S,14R,15R,16S)-14-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]propan-2-yl]-8,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@@H]1OC(=O)C(C)=C1C)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@H](OC(=O)C[C@@](C)(O)CC(O)=O)C(C)(C)[C@@H]1[C@H](O)C3

InChI Identifier

InChI=1S/C37H56O9/c1-19(14-26-20(2)21(3)32(43)45-26)22-10-13-36(8)24-15-25(38)31-33(4,5)28(46-30(42)18-34(6,44)17-29(40)41)11-12-35(31,7)23(24)16-27(39)37(22,36)9/h19,22,25-28,31,38-39,44H,10-18H2,1-9H3,(H,40,41)/t19-,22-,25-,26+,27+,28+,31+,34+,35-,36+,37+/m1/s1

InChI Key

NBCPQLQTQKPUNE-OVLAPWHISA-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
Fomitopsis palustris	NPAtlas	29715599

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	4.26	ALOGPS
logP	4.19	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.32 m³·mol⁻¹	ChemAxon
Polarizability	73.24 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA023723

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590976

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Palustrisolide F (NP0018023)

MOL for NP0018023 (Palustrisolide F)

3D MOL for NP0018023 (Palustrisolide F)

3D SDF for NP0018023 (Palustrisolide F)

3D-SDF for NP0018023 (Palustrisolide F)

PDB for NP0018023 (Palustrisolide F)

3D PDB for NP0018023 (Palustrisolide F)

SMILES for NP0018023 (Palustrisolide F)

INCHI for NP0018023 (Palustrisolide F)

Structure for NP0018023 (Palustrisolide F)

3D Structure for NP0018023 (Palustrisolide F)